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Name |
(3E,5S,6R,9E,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
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Molecular Formula | C24H35NO4 | |
IUPAC Name* |
(3E,5S,6R,9E,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
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SMILES |
C[C@H]1[C@H]2[C@@H](NC(=O)C23[C@@H](/C=C(/CC[C@H]([C@H](/C=C/C3=O)O)O)\C)C=C1C)CC(C)C
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InChI |
InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,19-,20+,22+,24?/m1/s1
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InChIKey |
GCIKKGSNXSCKCP-FKRKBHKTSA-N
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Synonyms |
aspochalasin D; 71968-02-0
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CAS | NA | |
PubChem CID | 155859123 | |
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: | 401.5 | ALogp: | 2.5 |
HBD: | 3 | HBA: | 4 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 86.6 | Aromatic Rings: | 3 |
Heavy Atoms: | 29 | QED Weighted: | 0.486 |
Caco-2 Permeability: | -4.794 | MDCK Permeability: | 0.00002970 |
Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.008 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.071 |
30% Bioavailability (F30%): | 0.642 |
Blood-Brain-Barrier Penetration (BBB): | 0.984 | Plasma Protein Binding (PPB): | 86.41% |
Volume Distribution (VD): | 0.56 | Fu: | 10.75% |
CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.336 |
CYP2C19-inhibitor: | 0.511 | CYP2C19-substrate: | 0.835 |
CYP2C9-inhibitor: | 0.251 | CYP2C9-substrate: | 0.329 |
CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.124 |
CYP3A4-inhibitor: | 0.848 | CYP3A4-substrate: | 0.38 |
Clearance (CL): | 14.579 | Half-life (T1/2): | 0.291 |
hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.248 |
Drug-inuced Liver Injury (DILI): | 0.079 | AMES Toxicity: | 0.199 |
Rat Oral Acute Toxicity: | 0.499 | Maximum Recommended Daily Dose: | 0.699 |
Skin Sensitization: | 0.243 | Carcinogencity: | 0.829 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
Respiratory Toxicity: | 0.879 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001855 | 0.753 | D0D2TN | 0.248 | ||||
ENC005136 | 0.710 | D0W2EK | 0.237 | ||||
ENC002636 | 0.642 | D0K7LU | 0.233 | ||||
ENC003740 | 0.626 | D0E9KA | 0.231 | ||||
ENC004462 | 0.625 | D08PIQ | 0.228 | ||||
ENC005825 | 0.610 | D06WTZ | 0.225 | ||||
ENC002049 | 0.573 | D0F1EX | 0.224 | ||||
ENC005809 | 0.563 | D03IKT | 0.224 | ||||
ENC005810 | 0.559 | D02JNM | 0.221 | ||||
ENC003433 | 0.510 | D09WYX | 0.221 |