NPs Basic Information
|
Name |
Robustaditerpene E
|
| 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 |
*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: | 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 |
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NPs ADMET Properties*
ADMET: Absorption
| 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 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 85.21% |
| Volume Distribution (VD): | 0.287 | Fu: | 17.23% |
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ADMET: Metabolism
| 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 |
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ADMET: Excretion
| Clearance (CL): | 1.446 | Half-life (T1/2): | 0.887 |
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ADMET: Toxicity
| 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 |
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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 |  |
0.729 | 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 | ||