NPs Basic Information
|
Name |
Robustaditerpene B
|
| Molecular Formula | C20H32O4 | |
| IUPAC Name* |
3-hydroxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylicacid
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|
| SMILES |
CC1(CCO)CCC2C(=CCC3C(C)(C(=O)O)CC(O)CC23C)C1
|
|
| InChI |
InChI=1S/C20H32O4/c1-18(8-9-21)7-6-15-13(10-18)4-5-16-19(15,2)11-14(22)12-20(16,3)17(23)24/h4,14-16,21-22H,5-12H2,1-3H3,(H,23,24)/t14-,15+,16-,18-,19-,20+/m1/s1
|
|
| InChIKey |
ZGPHRWWACJOUME-UXESJPJBSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 336.47 | ALogp: | 3.4 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.677 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.256 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.918 |
| 30% Bioavailability (F30%): | 0.07 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.433 | Plasma Protein Binding (PPB): | 60.37% |
| Volume Distribution (VD): | 0.592 | Fu: | 27.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.526 |
| CYP2C19-inhibitor: | 0.009 | CYP2C19-substrate: | 0.77 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.153 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.097 |
| CYP3A4-inhibitor: | 0.116 | CYP3A4-substrate: | 0.094 |
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ADMET: Excretion
| Clearance (CL): | 1.858 | Half-life (T1/2): | 0.48 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.142 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.474 |
| Skin Sensitization: | 0.028 | Carcinogencity: | 0.533 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.169 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC005749 |  |
0.784 | D0B4RU |  |
0.290 | ||
| ENC005750 |  |
0.741 | D0KR5B |  |
0.283 | ||
| ENC005751 |  |
0.576 | D0R7JT |  |
0.278 | ||
| ENC005747 |  |
0.524 | D0D1SG |  |
0.271 | ||
| ENC003258 |  |
0.478 | D03ZTE |  |
0.268 | ||
| ENC005922 |  |
0.413 | D0G3SH |  |
0.268 | ||
| ENC005462 |  |
0.390 | D08PIQ |  |
0.266 | ||
| ENC003257 |  |
0.363 | D0OR2L |  |
0.263 | ||
| ENC005967 |  |
0.341 | D0L2LS |  |
0.262 | ||
| ENC005461 |  |
0.341 | D0X7XG |  |
0.262 | ||