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Name |
6-O-Demethyl-4-dehydroxyaltersolanol A
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Molecular Formula | C15H14O7 | |
IUPAC Name* |
1,2,3,6,8-pentahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
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SMILES |
CC1(O)CC2=C(C(=O)c3c(O)cc(O)cc3C2=O)C(O)C1O
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InChI |
InChI=1S/C15H14O7/c1-15(22)4-7-10(13(20)14(15)21)12(19)9-6(11(7)18)2-5(16)3-8(9)17/h2-3,13-14,16-17,20-22H,4H2,1H3/t13-,14+,15-/m0/s1
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InChIKey |
SEYPVJXNGBWMFY-ZNMIVQPWSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 306.27 | ALogp: | -0.4 |
HBD: | 5 | HBA: | 7 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 135.3 | Aromatic Rings: | 3 |
Heavy Atoms: | 22 | QED Weighted: | 0.458 |
Caco-2 Permeability: | -6.074 | MDCK Permeability: | 0.00000428 |
Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.049 |
Human Intestinal Absorption (HIA): | 0.882 | 20% Bioavailability (F20%): | 0.723 |
30% Bioavailability (F30%): | 0.994 |
Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 96.64% |
Volume Distribution (VD): | 0.692 | Fu: | 7.15% |
CYP1A2-inhibitor: | 0.543 | CYP1A2-substrate: | 0.145 |
CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.055 |
CYP2C9-inhibitor: | 0.077 | CYP2C9-substrate: | 0.31 |
CYP2D6-inhibitor: | 0.097 | CYP2D6-substrate: | 0.177 |
CYP3A4-inhibitor: | 0.089 | CYP3A4-substrate: | 0.071 |
Clearance (CL): | 8.924 | Half-life (T1/2): | 0.757 |
hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.065 |
Drug-inuced Liver Injury (DILI): | 0.899 | AMES Toxicity: | 0.707 |
Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.051 |
Skin Sensitization: | 0.926 | Carcinogencity: | 0.019 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.39 |
Respiratory Toxicity: | 0.451 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003587 | 0.776 | D07MGA | 0.308 | ||||
ENC000783 | 0.551 | D0R9WP | 0.291 | ||||
ENC004679 | 0.526 | D0H1AR | 0.279 | ||||
ENC000941 | 0.519 | D08NQZ | 0.279 | ||||
ENC000958 | 0.506 | D0R6RC | 0.274 | ||||
ENC003536 | 0.451 | D0J2NK | 0.274 | ||||
ENC004746 | 0.451 | D0K8KX | 0.269 | ||||
ENC000335 | 0.443 | D0S0LZ | 0.268 | ||||
ENC000934 | 0.441 | D07JHH | 0.263 | ||||
ENC000880 | 0.438 | D04AIT | 0.261 |