Natural Product (NP) Details
| General Information of the NP (ID: NP6452) | |||||
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| Name |
Beta lapachone
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| Synonyms |
ARQ 501; SL 11001; A-lapachone; LAPACHONE, BETA; AK-693/21096016; 2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione; 3,4-Dihydro-2,2-dimethyl-2H-naphtho(1,2-b)pyran-5,6-dione; 3,4-Dihydro-2,2-dimethyl-2H-naphtho[1,2-B]pyran-5,6-dione
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| Species Origin | Tabebuia avellanedae ... | Click to Show/Hide | |||
| Tabebuia avellanedae | |||||
| Disease | Solid tumour/cancer [ICD-11: 2A00-2F9Z] | Phase 2 | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-4.572
MDCK Permeability
-4.5
PAMPA
-
HIA
++
Distribution
VDss
0.418
PPB
98.4%
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
6.353
T1/2
1.047
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 |
C15H14O3
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| PubChem CID | |||||
| Canonical SMILES |
CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C
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| InChI |
1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
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| InChIKey |
QZPQTZZNNJUOLS-UHFFFAOYSA-N
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| CAS Number |
CAS 4707-32-8
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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 | ||||||
| Fluconazole | Fungal infection | 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
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| In-vitro Model | Candida albicans | Microorganism model | Candida albicans | |||
| Experimental
Result(s) |
Beta-lapachone reverted antifungal resistance of S. cerevisiae and C. albicans strains overexpressing CaCdr2p and CaMdr1p transporters by inhibiting these proteins activities. CaCdr2p ATPase activity was not impaired by the compound. | |||||
| Ionizing radiation | Renal Insufficiency | 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
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| In-vitro Model | DU145 | CVCL_0105 | Prostate carcinoma | Homo sapiens | ||
| Experimental
Result(s) |
The synergistic interaction between beta-lap and radiation in killing cells is the result of two distinct mechanisms: First, radiation sensitizes cells to beta-lap by up-regulating NQO1, and second, beta-lap sensitizes cells to radiation by inhibiting SLD repair. | |||||
| Target and Pathway | ||||
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| Target(s) | DNA topoisomerase I (TOP1) | Molecule Info | [1] | |
| NetPath Pathway | IL2 Signaling Pathway | Click to Show/Hide | ||
| Panther Pathway | DNA replication | Click to Show/Hide | ||
| Pathway Interaction Database | Caspase Cascade in Apoptosis | Click to Show/Hide | ||
| WikiPathways | Integrated Pancreatic Cancer Pathway | Click to Show/Hide | ||
