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Name |
Penicibisabolane F
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Molecular Formula | C15H22O5 | |
IUPAC Name* |
4-(2,7-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoicacid
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|
SMILES |
CC(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1O
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|
InChI |
InChI=1S/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)/t10-,15-/m0/s1
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|
InChIKey |
ISHXRANDGDVGJS-BONVTDFDSA-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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 282.34 | ALogp: | 2.1 |
HBD: | 4 | HBA: | 4 |
Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 98.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 20 | QED Weighted: | 0.616 |
Caco-2 Permeability: | -4.959 | MDCK Permeability: | 0.00000638 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.006 |
Human Intestinal Absorption (HIA): | 0.056 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.134 |
Blood-Brain-Barrier Penetration (BBB): | 0.242 | Plasma Protein Binding (PPB): | 49.42% |
Volume Distribution (VD): | 0.311 | Fu: | 53.64% |
CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.411 |
CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.056 |
CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.098 |
CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.13 |
CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.073 |
Clearance (CL): | 5.628 | Half-life (T1/2): | 0.902 |
hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.252 |
Drug-inuced Liver Injury (DILI): | 0.847 | AMES Toxicity: | 0.008 |
Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.006 |
Skin Sensitization: | 0.07 | Carcinogencity: | 0.015 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.222 |
Respiratory Toxicity: | 0.019 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004442 | 1.000 | D0BA6T | 0.314 | ||||
ENC002564 | 0.776 | D0P7JZ | 0.301 | ||||
ENC002383 | 0.667 | D05VIX | 0.295 | ||||
ENC002565 | 0.667 | D0K5CB | 0.289 | ||||
ENC003302 | 0.667 | D02ZJI | 0.289 | ||||
ENC002688 | 0.661 | D08HVR | 0.286 | ||||
ENC005623 | 0.651 | D0Y6KO | 0.286 | ||||
ENC005622 | 0.651 | D0C4YC | 0.281 | ||||
ENC004194 | 0.600 | D01WJL | 0.281 | ||||
ENC002474 | 0.578 | D0I3RO | 0.278 |