Natural Product (NP) Details
| General Information of the NP (ID: NP5019) | |||||
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| Name |
Allyl isothiocyanate
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| Synonyms |
ALLYL ISOTHIOCYANATE; 57-06-7; 3-isothiocyanatoprop-1-ene; MUSTARD OIL; ALLYLISOTHIOCYANATE; Redskin; AITC; Oil Of mustard; Allylsenevol; Allylsenfoel; Allyl mustard oil; Oleum sinapis; Allylsevenolum; Senfoel; Volatile mustard oil; Allyl isosulfocyanate; Synthetic mustard oil; 2-Propenyl isothiocyanate; 1-Propene, 3-isothiocyanato-; Allyspol; Carbospol; Volatile oil of mustard; Senf oel; Oleum sinapis volatile; Isothiocyanate d'allyle; 3-Isothiocyanato-1-propene; Allyl sevenolum; Isothiocyanic acid allyl ester; Allyspol 75EC; Allyl thioisocyanate; Oil of mustard, artificial; Allyl isosulphocyanate; Artificial mustard oil; Caswell No. 027; Isothiocyansaeureallylester; Allylisothiokyanat [Czech]; NCI-C50464; Allyl isothiocyanate (natural); FEMA No. 2034; Isothiocyanic acid, allyl ester; NSC 5572; 8007-40-7; UNII-BN34FX42G3; Allyl isothiocyanate, non-perfume grade; MFCD00004822; Propene, 3-isothiocyanato-; Allyl isothiocyanate (USP); 3-iso-Thiocyanatoprop-1-ene; BN34FX42G3; CHEMBL233248; CHEBI:73224; Oils, mustard; Mustard seed oil; NCGC00091743-01; prop-2-enisothiocyanate; DSSTox_CID_47; Brassica seed oil; DSSTox_RID_75336; DSSTox_GSID_20047; Oils, brassica alba; Senf oel [German]; Mustard oil (VAN); Oils, brassica nigra; Mustard essential oils; Mustard oil, volatile; Allylsenfoel [German]; Essential oils, mustard; FEMA Number 2034; Oils, essential, mustard; Artificial oil of mustard; Oil of mustard, expressed; Oils, glyceridic, mustard; Allylisothiokyanat; CAS-57-06-7; CCRIS 20; Oil of mustard BPC 1949; FEMA No. 2760; FEMA No. 2761; HSDB 617; Mustard oil, volatile, synthetic; Mustard, brown (Brassica spp.); Isothiocyanate d'allyle [French]; Mustard, yellow (Brassica spp.); Fats and Glyceridic oils, mustard; EINECS 200-309-2; EINECS 232-358-0; UN1545; EPA Pesticide Chemical Code 004901; BRN 0773748; AI3-15283; Allyl isothiocyanate, 94%, stabilized with 0.01% alpha-tocopherol; UNII-3ZT10W4376; Allyl isothiocyanate [USAN:USP]; allyl-iso-thiocyanate; Mustard Essential oil; 3-isothiocyanato-propene; Mustard Oil (Synthetic); Allyl isothiocyanate, 97%; WLN: SCN2U1; 3-isothiocyanate-prop-1-ene; 3-isothiocyanato-prop-1-ene; Potassium allyl isothiocyanate; GTPL2420; Allyl isothiocyanate, stabilized; DTXSID3020047; NSC5572; HMS3264D06; Pharmakon1600-01506103; NSC-5572; ZINC1687017; Tox21_111165; Tox21_202249; Tox21_302890; 5832AE; Allyl isothiocyanate, >=95%, FCC; BBL027483; BDBM50203072; NSC760137; SBB060631; STL194262; Allyl isothiocyanate non-perfume grade; ISOTHIOCYANIC ACID,ALLYL ESTER; AKOS000119301; 3ZT10W4376; CCG-213613; MCULE-3404572895; NSC-760137; NCGC00091743-02; NCGC00256536-01; NCGC00259798-01; BP-12926; Allyl isothiocyanate, purum, >=98% (GC); DB-022435; Potassium, (1-isothiocyanato-2-propenyl)-; I0185; ST51046777; C19317; D02818; Y-9048; AB01563144_01; Q419406; Allyl isothiocyanate, stabilized (0.1% tocopherols); J-512735; Allyl isothiocyanate, contains BHT as stabilizer, 95%; Allyl isothiocyanate, stabilized [UN1545] [Poison]; F9995-1653; Allyl isothiocyanate, PESTANAL(R), analytical standard, stabilized; 1058737-73-7; 3-isothiocyanatopropene, 2-propenyl isothiocyanate, mustard oil, allyl isorhodanide, allyl mustard oil, synthetic mustard oil, allylsenevol, redskin, volatile oil of mustard
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| Species Origin | Armoracia rusticana ... | Click to Show/Hide | |||
| Armoracia rusticana | |||||
| Disease | Pain [ICD-11: MG30-MG3Z] | Approved | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| Formula |
C4H5NS
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| PubChem CID | |||||
| Canonical SMILES |
C=CCN=C=S
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| InChI |
1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
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| InChIKey |
ZOJBYZNEUISWFT-UHFFFAOYSA-N
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| CAS Number |
CAS 57-06-7
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| TTD Drug ID | |||||
| Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally | ||||||
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| α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP | ||||||
| Cisplatin | Bladder cancer | Click to Show/Hide the Molecular Data of This Drug | ||||
| Achieving Therapeutic Synergy | Click to Show/Hide | |||||
| Representative Experiment Reporting the Effect of This Combination | [2] | |||||
| Detail(s) |
Combination Info
click to show the detail info of this combination
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| Molecule(s)
Regulation |
Down-regulation | Expression | BCL-2 | Molecule Info |
Pathway MAP
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| Down-regulation | Expression | BIRC5 | Molecule Info |
Pathway MAP
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| Up-regulation | Cleavage | CASP3 | Molecule Info |
Pathway MAP
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| Down-regulation | Expression | CCNB1 | Molecule Info |
Pathway MAP
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| In-vitro Model | HOP-62 | CVCL_1285 | Lung adenocarcinoma | Homo sapiens | ||
| A-549 | CVCL_0023 | Lung adenocarcinoma | Homo sapiens | |||
| In-vivo Model | For a xenograft model, 2 * 106 cell suspension was injected subcutaneously into the right flank of female athymic nude mice. | |||||
| Experimental
Result(s) |
Isothiocyanates (ITCs) enhancing cisplatin efficacy and provides the first in vivo evidence to support ITCs as potential candidates for developing new regimens to overcome platinum resistance. | |||||
| Celecoxib | Rheumatoid arthritis | Click to Show/Hide the Molecular Data of This Drug | ||||
| Achieving Therapeutic Synergy | Click to Show/Hide | |||||
| Representative Experiment Reporting the Effect of This Combination | [3] | |||||
| Detail(s) |
Combination Info
click to show the detail info of this combination
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| Molecule(s)
Regulation |
Up-regulation | Expression | CASP3 | Molecule Info |
Pathway MAP
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| Down-regulation | Expression | COX-2 | Molecule Info |
Pathway MAP
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| Down-regulation | Expression | PTGER2 | Molecule Info |
Pathway MAP
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| Down-regulation | Expression | VEGFA | Molecule Info |
Pathway MAP
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| In-vitro Model | AY-27 | CVCL_S825 | Rat urinary system neoplasms | Rattus norvegicus | ||
| In-vivo Model | Female F344 rats (Harlan) at 9-10 weeks of age were anesthetized with ketamine and xylazine. | |||||
| Experimental
Result(s) |
The combination regime was more effective than each single agent in inhibiting microvessel formation and stimulating microvessel maturation in the tumor tissues. | |||||
