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Name |
Robustaditerpene E
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Molecular Formula | C23H34O7 | |
IUPAC Name* |
7-(carboxymethyl)-3-(2-hydroxypropanoyloxy)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylicacid
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SMILES |
CC(O)C(=O)OC1CC(C)(C(=O)O)C2CC=C3CC(C)(CC(=O)O)CCC3C2(C)C1
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InChI |
InChI=1S/C23H34O7/c1-13(24)19(27)30-15-10-22(3)16-7-8-21(2,12-18(25)26)9-14(16)5-6-17(22)23(4,11-15)20(28)29/h5,13,15-17,24H,6-12H2,1-4H3,(H,25,26)(H,28,29)/t13-,15-,16+,17-,21+,22-,23+/m1/s1
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InChIKey |
FSEUGECMFPFNPB-VDNDFOETSA-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: | 422.52 | ALogp: | 3.4 |
HBD: | 3 | HBA: | 5 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 121.1 | Aromatic Rings: | 3 |
Heavy Atoms: | 30 | QED Weighted: | 0.449 |
Caco-2 Permeability: | -5.821 | MDCK Permeability: | 0.00004860 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.857 |
30% Bioavailability (F30%): | 0.003 |
Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 85.21% |
Volume Distribution (VD): | 0.287 | Fu: | 17.23% |
CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.514 |
CYP2C19-inhibitor: | 0.008 | CYP2C19-substrate: | 0.488 |
CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.504 |
CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.125 |
CYP3A4-inhibitor: | 0.048 | CYP3A4-substrate: | 0.04 |
Clearance (CL): | 1.446 | Half-life (T1/2): | 0.887 |
hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.155 |
Drug-inuced Liver Injury (DILI): | 0.648 | AMES Toxicity: | 0.008 |
Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.822 |
Skin Sensitization: | 0.03 | Carcinogencity: | 0.675 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.013 |
Respiratory Toxicity: | 0.112 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005749 | 0.729 | D0X7XG | 0.279 | ||||
ENC005748 | 0.576 | D01CKY | 0.274 | ||||
ENC005750 | 0.576 | D0X4RS | 0.252 | ||||
ENC005747 | 0.490 | D02CNR | 0.246 | ||||
ENC003258 | 0.396 | D05RXI | 0.245 | ||||
ENC005922 | 0.333 | D08TEJ | 0.240 | ||||
ENC003143 | 0.330 | D02CJX | 0.240 | ||||
ENC001071 | 0.324 | D09IEE | 0.239 | ||||
ENC005547 | 0.324 | D05VQI | 0.239 | ||||
ENC002902 | 0.324 | D0KR5B | 0.238 |