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Name |
Botryosphaerone B
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Molecular Formula | C13H16O6 | |
IUPAC Name* |
(3S,4S)-3,4,8-trihydroxy-7-(2-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
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SMILES |
COC1=C(C(=C2C(=O)C[C@@H]([C@H](C2=C1)O)O)O)CCO
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InChI |
InChI=1S/C13H16O6/c1-19-10-4-7-11(13(18)6(10)2-3-14)8(15)5-9(16)12(7)17/h4,9,12,14,16-18H,2-3,5H2,1H3/t9-,12-/m0/s1
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InChIKey |
VDDJNSXFYJHUDW-CABZTGNLSA-N
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Synonyms |
Botryosphaerone B
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CAS | NA | |
PubChem CID | 53360464 | |
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 268.26 | ALogp: | -0.3 |
HBD: | 4 | HBA: | 6 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 107.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 19 | QED Weighted: | 0.629 |
Caco-2 Permeability: | -5.233 | MDCK Permeability: | 0.00000430 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.017 |
Human Intestinal Absorption (HIA): | 0.931 | 20% Bioavailability (F20%): | 0.925 |
30% Bioavailability (F30%): | 0.995 |
Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 79.02% |
Volume Distribution (VD): | 0.655 | Fu: | 16.73% |
CYP1A2-inhibitor: | 0.115 | CYP1A2-substrate: | 0.157 |
CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.077 |
CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.174 |
CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.188 |
CYP3A4-inhibitor: | 0.067 | CYP3A4-substrate: | 0.21 |
Clearance (CL): | 14.757 | Half-life (T1/2): | 0.896 |
hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.154 |
Drug-inuced Liver Injury (DILI): | 0.702 | AMES Toxicity: | 0.575 |
Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.037 |
Skin Sensitization: | 0.947 | Carcinogencity: | 0.082 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.29 |
Respiratory Toxicity: | 0.517 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002782 | 0.768 | D07MGA | 0.302 | ||||
ENC004189 | 0.569 | D0YH0N | 0.244 | ||||
ENC004788 | 0.550 | D09PJX | 0.237 | ||||
ENC006047 | 0.541 | D0AZ8C | 0.231 | ||||
ENC001952 | 0.540 | D0J4IX | 0.228 | ||||
ENC003146 | 0.492 | D0I9HF | 0.225 | ||||
ENC003216 | 0.492 | D07MUN | 0.217 | ||||
ENC006107 | 0.492 | D0C9XJ | 0.217 | ||||
ENC005853 | 0.492 | D07VLY | 0.217 | ||||
ENC002936 | 0.492 | D0E9CD | 0.209 |