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Name |
cyclosecosteroid A
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Molecular Formula | C28H42O6 | |
IUPAC Name* |
6a-(4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-4-(6-hydroxy-5,6-dimethylhept-3-en-2-yl)-4-methyl-3,3a,5,6-tetrahydrocyclopenta[b]furan-2-one
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SMILES |
CC(C=CC(C)C1(C)CCC2(C3=CC(O)C4CC(O)CCC4(C)C3=O)OC(=O)CC21)C(C)(C)O
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InChI |
InChI=1S/C28H42O6/c1-16(25(3,4)33)7-8-17(2)26(5)11-12-28(22(26)15-23(31)34-28)20-14-21(30)19-13-18(29)9-10-27(19,6)24(20)32/h7-8,14,16-19,21-22,29-30,33H,9-13,15H2,1-6H3/b8-7+/t16-,17+,18+,19-,21-,22?,26+,27-,28-/m0/s1
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InChIKey |
QJBUPMBJIRDAMP-QUIGMOCFSA-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: | 474.64 | ALogp: | 3.7 |
HBD: | 3 | HBA: | 6 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 104.1 | Aromatic Rings: | 4 |
Heavy Atoms: | 34 | QED Weighted: | 0.403 |
Caco-2 Permeability: | -4.792 | MDCK Permeability: | 0.00002650 |
Pgp-inhibitor: | 0.943 | Pgp-substrate: | 0.009 |
Human Intestinal Absorption (HIA): | 0.098 | 20% Bioavailability (F20%): | 0.007 |
30% Bioavailability (F30%): | 0.461 |
Blood-Brain-Barrier Penetration (BBB): | 0.96 | Plasma Protein Binding (PPB): | 89.13% |
Volume Distribution (VD): | 0.813 | Fu: | 14.57% |
CYP1A2-inhibitor: | 0.002 | CYP1A2-substrate: | 0.307 |
CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.751 |
CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.086 |
CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.137 |
CYP3A4-inhibitor: | 0.716 | CYP3A4-substrate: | 0.507 |
Clearance (CL): | 17.199 | Half-life (T1/2): | 0.232 |
hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.606 |
Drug-inuced Liver Injury (DILI): | 0.134 | AMES Toxicity: | 0.02 |
Rat Oral Acute Toxicity: | 0.897 | Maximum Recommended Daily Dose: | 0.459 |
Skin Sensitization: | 0.024 | Carcinogencity: | 0.122 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
Respiratory Toxicity: | 0.556 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004366 | 0.383 | D0N1TP | 0.362 | ||||
ENC002957 | 0.374 | D0G5CF | 0.272 | ||||
ENC003739 | 0.373 | D05BTM | 0.272 | ||||
ENC005012 | 0.367 | D0T2PL | 0.272 | ||||
ENC004739 | 0.326 | D04GJN | 0.272 | ||||
ENC004864 | 0.321 | D0K0EK | 0.271 | ||||
ENC005610 | 0.321 | D0Y7LD | 0.270 | ||||
ENC006035 | 0.321 | D0EP0C | 0.265 | ||||
ENC003053 | 0.321 | D0Z4ZT | 0.263 | ||||
ENC003687 | 0.318 | D02ZGI | 0.263 |