Natural Product (NP) Details

General Information of the NP (ID: NP8137)
Name
Sclareol
Synonyms
Sclareol; 515-03-7; (13R)-Labd-14-ene-8,13-diol; labd-14-ene-8,13-diol; UNII-B607NP0Q8Y; SCAREOL; (1R,2R,4aS,8aS)-1-((R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol; B607NP0Q8Y; CHEBI:9053; Q63396017; (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol labd-14-ene-8,13-diol; Sclareol (natural); Sclareol (6CI); sclareol group; sclareol derivatives; (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol; EINECS 208-194-0; Sclareol, 98%; BRN 2054148; DSSTox_CID_27111; DSSTox_RID_82121; DSSTox_GSID_47111; Sclareol, analytical standard; 4-06-00-05554 (Beilstein Handbook Reference); SCHEMBL873931; CHEMBL294740; DTXSID0047111; HY-N0128; ZINC3881344; Tox21_302727; MFCD00869558; AKOS025310185; LMPR0104030010; MCULE-9063642375; (13R)-Labd-14-ene-8alpha,13-diol; (1R,2R,8aS)-Decahydro-1-(3-hydroxy-3-methyl-4-pentenyl)-2,5,5,8a-tetramethyl-2-naphthol; NCGC00256908-01; AS-14857; CAS-515-03-7; M896; CS-0007834; N2558; S0916; C09183; Labd-14-ene-8,13-diol, (13R)- (8CI); 515S037; (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8a-tetramethyl-decalin-2-ol; (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol; (1R,2R,8aS)-1-((R)-3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol; (1R-(1alpha(R*),2beta,4Abeta,8aalpha))-2-hydroxy-alpha,2,5,5,8a-pentamethyl-alpha-vinyldecahydronaphthalene-1-propan-1-ol; 1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (1theta-(1alpha(theta),2beta,4abeta,8aalpha))-; 1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (alphaR,1R,2R,4aS,8aS)-; 1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (alphaR,1R,2R,4aS,8aS)-: (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol; 1-Naphthalenepropanol, decahydro-alpha-ethenyl-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (1R-(1-alpha(R*),2-beta,4a-beta,8a-alpha))-; 86023-49-6
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Species Origin Salvia sclarea ...     Click to Show/Hide
Salvia sclarea
Kingdom: Viridiplantae
Phylum: Streptophyta
Class: Magnoliopsida
Order: Lamiales
Family: Lamiaceae
Genus: Salvia
Species: Salvia sclarea
Disease Lung cancer [ICD-11: 2C25] Investigative [1]
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -4.712
 
MDCK Permeability
 -4.729
 
PAMPA
 +++
 
HIA
 - - -
 
Distribution
VDss
 -0.365
 
PPB
 91%
 
BBB
 - - -
 
Metabolism
CYP1A2 inhibitor
 - - -
CYP1A2 substrate
 ++
CYP2C19 inhibitor
 - - -
CYP2C19 substrate
 +++
CYP2C9 inhibitor
 - - -
CYP2C9 substrate
 - -
CYP2D6 inhibitor
 - - -
CYP2D6 substrate
 ++
CYP3A4 inhibitor
 - - -
CYP3A4 substrate
 +++
CYP2B6 inhibitor
 +++
CYP2B6 substrate
 - - -
CYP2C8 inhibitor
 - -
HLM Stability
 ++
 
Excretion
CLplasma
 11.654
 
T1/2
 0.954
Toxicity
DILI
 - - -
 
Rat Oral Acute Toxicity
 - -
 
FDAMDD
 -
 
Respiratory
 +++
 
Human Hepatotoxicity
 +
 
Ototoxicity
 -
 
Drug-induced Nephrotoxicity
 +
 
Drug-induced Neurotoxicity
 - - -
 
Hematotoxicity
 -
 
Genotoxicity
 - - -
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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    Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product
Formula
C20H36O2
PubChem CID
163263
Canonical SMILES
CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C
InChI
1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
InChIKey
XVULBTBTFGYVRC-HHUCQEJWSA-N
CAS Number
CAS 515-03-7
ChEBI ID
CHEBI:9053
Herb ID
HBIN043424
SymMap ID
SMIT08586
TCMSP ID
MOL007077
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Adverse Effect can be Decreased by This NP
          Doxorubicin      Solid tumour/cancer     Click to Show/Hide the Molecular Data of This Drug
                 Decreasing Adverse Drug Reaction     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
                    In-vitro Model MDA-MB-231 CVCL_0062 Breast adenocarcinoma Homo sapiens
4T1 CVCL_0125 Malignant neoplasms Mus musculus
                    In-vivo Model 4T1 (2.5 * 106 ) tumour cells were subcutaneously injected into the right thigh of female BALB/c mice (5 weeks old, around 20 g).
                    Experimental
                    Result(s)		 NLC-DOX-SC shows to be a superior option over the free combination as it maintains the synergism between DOX and SC in triple negative breast cancer models and is less toxic (less myelossupressive, prevents weight loss and behaviour alterations) than the free combination, showing the benefits of nanomedicine in reducing chemotherapy side effects.
References
Reference 1 Sclareol ameliorated ERCC1-mediated cisplatin resistance in A549 human lung adenocarcinoma cells and a murine xenograft tumor model by suppressing AKT-GSK3Beta-AP1/Snail and JNK-AP1 pathways. Chem Biol Interact. 2020 Dec 1;332:109304.
Reference 2 Sclareol is a potent enhancer of doxorubicin: Evaluation of the free combination and co-loaded nanostructured lipid carriers against breast cancer. Life Sci. 2019 Sep 1;232:116678.
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