NPs Basic Information
|
Name |
Emeniveol
|
| Molecular Formula | C28H39NO | |
| IUPAC Name* |
(1S,2S,4aS,6S,8aR)-6-(1H-indol-3-ylmethyl)-1,4a-dimethyl-5-methylidene-1-(4-methylpent-3-enyl)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-2-ol
|
|
| SMILES |
CC(=CCC[C@]1([C@@H]2CC[C@H](C(=C)[C@]2(CC[C@@H]1O)C)CC3=CNC4=CC=CC=C43)C)C
|
|
| InChI |
InChI=1S/C28H39NO/c1-19(2)9-8-15-28(5)25-13-12-21(20(3)27(25,4)16-14-26(28)30)17-22-18-29-24-11-7-6-10-23(22)24/h6-7,9-11,18,21,25-26,29-30H,3,8,12-17H2,1-2,4-5H3/t21-,25+,26-,27+,28-/m0/s1
|
|
| InChIKey |
MPNUEXKJZLBKEI-ADNQPUJWSA-N
|
|
| Synonyms |
EMENIVEOL; CHEMBL1257247
|
|
| CAS | NA | |
| PubChem CID | 10894771 | |
| ChEMBL ID | CHEMBL1257247 |
*Note: the IUPAC Name was collected from PubChem.
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: | 405.6 | ALogp: | 7.4 |
| HBD: | 2 | HBA: | 1 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 36.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.507 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.816 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.99 | Pgp-substrate: | 0.697 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.986 |
| 30% Bioavailability (F30%): | 0.77 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.152 | Plasma Protein Binding (PPB): | 96.45% |
| Volume Distribution (VD): | 4.755 | Fu: | 4.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.803 | CYP1A2-substrate: | 0.193 |
| CYP2C19-inhibitor: | 0.659 | CYP2C19-substrate: | 0.802 |
| CYP2C9-inhibitor: | 0.57 | CYP2C9-substrate: | 0.808 |
| CYP2D6-inhibitor: | 0.903 | CYP2D6-substrate: | 0.621 |
| CYP3A4-inhibitor: | 0.948 | CYP3A4-substrate: | 0.324 |
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ADMET: Excretion
| Clearance (CL): | 15.111 | Half-life (T1/2): | 0.035 |
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ADMET: Toxicity
| hERG Blockers: | 0.949 | Human Hepatotoxicity (H-HT): | 0.641 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.927 | Maximum Recommended Daily Dose: | 0.935 |
| Skin Sensitization: | 0.808 | Carcinogencity: | 0.291 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.024 |
| Respiratory Toxicity: | 0.973 |
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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 | ||
| ENC001931 |  |
0.570 | D0K0KH |  |
0.306 | ||
| ENC003874 |  |
0.455 | D05EJG |  |
0.299 | ||
| ENC002294 |  |
0.444 | D02DMQ |  |
0.276 | ||
| ENC002707 |  |
0.393 | D0W6DG |  |
0.268 | ||
| ENC005121 |  |
0.393 | D00YLW |  |
0.262 | ||
| ENC002422 |  |
0.388 | D04VIS |  |
0.256 | ||
| ENC005120 |  |
0.382 | D0H4JM |  |
0.252 | ||
| ENC002423 |  |
0.366 | D03VFL |  |
0.246 | ||
| ENC005883 |  |
0.363 | D0AN7B |  |
0.234 | ||
| ENC003932 |  |
0.362 | D04JCN |  |
0.233 | ||