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Name |
(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate
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Molecular Formula | C30H39NO5 | |
IUPAC Name* |
[(1R,2R,3E,5R,7S,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
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SMILES |
C[C@H]1CC=C[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
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InChI |
InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9?,15-14+/t18-,19+,23-,24-,25+,26-,27+,29-,30+/m0/s1
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InChIKey |
NAEWXXDGBKTIMN-QHHTXPBHSA-N
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Synonyms |
CYTOCHALASIN H; GLXC-26173; 53760-19-3; (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate
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CAS | 53760-19-3 | |
PubChem CID | 164946739 | |
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: | 493.6 | ALogp: | 3.4 |
HBD: | 3 | HBA: | 5 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 95.9 | Aromatic Rings: | 4 |
Heavy Atoms: | 36 | QED Weighted: | 0.428 |
Caco-2 Permeability: | -5.289 | MDCK Permeability: | 0.00002340 |
Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.953 |
Human Intestinal Absorption (HIA): | 0.077 | 20% Bioavailability (F20%): | 0.012 |
30% Bioavailability (F30%): | 0.004 |
Blood-Brain-Barrier Penetration (BBB): | 0.609 | Plasma Protein Binding (PPB): | 72.29% |
Volume Distribution (VD): | 1.234 | Fu: | 19.28% |
CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.113 |
CYP2C19-inhibitor: | 0.633 | CYP2C19-substrate: | 0.528 |
CYP2C9-inhibitor: | 0.609 | CYP2C9-substrate: | 0.102 |
CYP2D6-inhibitor: | 0.038 | CYP2D6-substrate: | 0.084 |
CYP3A4-inhibitor: | 0.902 | CYP3A4-substrate: | 0.248 |
Clearance (CL): | 5.652 | Half-life (T1/2): | 0.255 |
hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.487 |
Drug-inuced Liver Injury (DILI): | 0.685 | AMES Toxicity: | 0.02 |
Rat Oral Acute Toxicity: | 0.783 | Maximum Recommended Daily Dose: | 0.982 |
Skin Sensitization: | 0.089 | Carcinogencity: | 0.042 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
Respiratory Toxicity: | 0.976 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003331 | 0.823 | D06CWH | 0.286 | ||||
ENC004026 | 0.818 | D05VQI | 0.262 | ||||
ENC004243 | 0.810 | D0V3ZA | 0.261 | ||||
ENC002261 | 0.786 | D0SP3D | 0.261 | ||||
ENC003653 | 0.786 | D0D7KC | 0.257 | ||||
ENC002763 | 0.768 | D0TB8C | 0.257 | ||||
ENC001922 | 0.766 | D01TSI | 0.254 | ||||
ENC002762 | 0.761 | D09NNH | 0.254 | ||||
ENC006059 | 0.750 | D0W7RJ | 0.246 | ||||
ENC004341 | 0.750 | D0R1BD | 0.246 |