NPs Basic Information
|
Name |
Robustaditerpene C
|
| Molecular Formula | C20H30O5 | |
| IUPAC Name* |
7-(carboxymethyl)-3-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylicacid
|
|
| SMILES |
CC1(CC(=O)O)CCC2C(=CCC3C(C)(C(=O)O)CC(O)CC23C)C1
|
|
| InChI |
InChI=1S/C20H30O5/c1-18(11-16(22)23)7-6-14-12(8-18)4-5-15-19(14,2)9-13(21)10-20(15,3)17(24)25/h4,13-15,21H,5-11H2,1-3H3,(H,22,23)(H,24,25)/t13-,14+,15-,18+,19-,20+/m1/s1
|
|
| InChIKey |
REXMMBWXVNONOF-UGCNJCKESA-N
|
|
| Synonyms |
NA
|
|
| 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: | 350.46 | ALogp: | 3.5 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.663 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.838 | MDCK Permeability: | 0.00003610 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.091 | 20% Bioavailability (F20%): | 0.903 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 76.83% |
| Volume Distribution (VD): | 0.256 | Fu: | 23.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.379 |
| CYP2C19-inhibitor: | 0.007 | CYP2C19-substrate: | 0.466 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.513 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.12 |
| CYP3A4-inhibitor: | 0.056 | CYP3A4-substrate: | 0.04 |
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ADMET: Excretion
| Clearance (CL): | 0.916 | Half-life (T1/2): | 0.803 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.17 |
| Drug-inuced Liver Injury (DILI): | 0.048 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.35 |
| Skin Sensitization: | 0.02 | Carcinogencity: | 0.48 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.277 |
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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 | ||
| ENC005748 |  |
0.784 | D0B4RU |  |
0.284 | ||
| ENC005751 |  |
0.729 | D0KR5B |  |
0.278 | ||
| ENC005750 |  |
0.723 | D0X7XG |  |
0.277 | ||
| ENC005747 |  |
0.566 | D0R7JT |  |
0.273 | ||
| ENC003258 |  |
0.436 | D0D1SG |  |
0.266 | ||
| ENC002902 |  |
0.386 | D03ZTE |  |
0.263 | ||
| ENC005547 |  |
0.386 | D0G3SH |  |
0.263 | ||
| ENC005922 |  |
0.386 | D04SFH |  |
0.262 | ||
| ENC005462 |  |
0.381 | D08PIQ |  |
0.261 | ||
| ENC003143 |  |
0.379 | D01CKY |  |
0.259 | ||