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Name |
(7E,11E)-5-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,6,21-trione
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Molecular Formula | C32H38N2O5 | |
IUPAC Name* |
(7E,11E)-5-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,6,21-trione
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SMILES |
CC\1C/C=C/C2C3C(O3)(C(C4C2(C(=O)CCC(C(=O)/C(=C1)/C)O)C(=O)NC4CC5=CNC6=CC=CC=C65)C)C
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InChI |
InChI=1S/C32H38N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33,35H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7+,18-14+
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InChIKey |
KTFGDHPTDQFFRL-BXDKFJHGSA-N
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Synonyms |
Chaetoglobosin F; DTXSID401316543; 55945-75-0
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CAS | 55945-75-0 | |
PubChem CID | 165359456 | |
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: | 530.7 | ALogp: | 4.0 |
HBD: | 3 | HBA: | 5 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 112.0 | Aromatic Rings: | 6 |
Heavy Atoms: | 39 | QED Weighted: | 0.297 |
Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00002360 |
Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0.003 |
Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.012 |
30% Bioavailability (F30%): | 0.035 |
Blood-Brain-Barrier Penetration (BBB): | 0.27 | Plasma Protein Binding (PPB): | 98.31% |
Volume Distribution (VD): | 0.463 | Fu: | 1.94% |
CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.774 |
CYP2C19-inhibitor: | 0.823 | CYP2C19-substrate: | 0.712 |
CYP2C9-inhibitor: | 0.635 | CYP2C9-substrate: | 0.848 |
CYP2D6-inhibitor: | 0.41 | CYP2D6-substrate: | 0.834 |
CYP3A4-inhibitor: | 0.953 | CYP3A4-substrate: | 0.682 |
Clearance (CL): | 8.061 | Half-life (T1/2): | 0.139 |
hERG Blockers: | 0.058 | Human Hepatotoxicity (H-HT): | 0.316 |
Drug-inuced Liver Injury (DILI): | 0.218 | AMES Toxicity: | 0.061 |
Rat Oral Acute Toxicity: | 0.983 | Maximum Recommended Daily Dose: | 0.899 |
Skin Sensitization: | 0.098 | Carcinogencity: | 0.244 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
Respiratory Toxicity: | 0.959 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003586 | 0.832 | D01TSI | 0.275 | ||||
ENC004465 | 0.817 | D0V3ZA | 0.275 | ||||
ENC004447 | 0.779 | D09NNH | 0.267 | ||||
ENC004473 | 0.744 | D0SP3D | 0.267 | ||||
ENC002443 | 0.722 | D02DMQ | 0.264 | ||||
ENC002166 | 0.717 | D0W7WC | 0.247 | ||||
ENC002646 | 0.708 | D09ZIO | 0.241 | ||||
ENC002442 | 0.656 | D06CWH | 0.238 | ||||
ENC002682 | 0.644 | D05EJG | 0.238 | ||||
ENC002681 | 0.644 | D00YLW | 0.234 |