NPs Basic Information
|
Name |
Investienol
|
| Molecular Formula | C15H28O2 | |
| IUPAC Name* |
(1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
|
|
| SMILES |
C[C@@H]1CC[C@H]2[C@@H]1C[C@H](CC[C@@]2(C)O)C(C)CO
|
|
| InChI |
InChI=1S/C15H28O2/c1-10-4-5-14-13(10)8-12(11(2)9-16)6-7-15(14,3)17/h10-14,16-17H,4-9H2,1-3H3/t10-,11?,12+,13-,14+,15-/m1/s1
|
|
| InChIKey |
ZPYVXPAWWQZYPQ-BOTYODQHSA-N
|
|
| Synonyms |
Investienol
|
|
| CAS | NA | |
| PubChem CID | 139584626 | |
| ChEMBL ID | NA |
*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: | 240.38 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.774 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.452 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.562 |
| 30% Bioavailability (F30%): | 0.109 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.274 | Plasma Protein Binding (PPB): | 93.32% |
| Volume Distribution (VD): | 1.328 | Fu: | 4.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.125 | CYP1A2-substrate: | 0.708 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.859 |
| CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.382 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.645 |
| CYP3A4-inhibitor: | 0.099 | CYP3A4-substrate: | 0.516 |
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ADMET: Excretion
| Clearance (CL): | 8.351 | Half-life (T1/2): | 0.525 |
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ADMET: Toxicity
| hERG Blockers: | 0.101 | Human Hepatotoxicity (H-HT): | 0.134 |
| Drug-inuced Liver Injury (DILI): | 0.848 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.921 | Carcinogencity: | 0.134 |
| Eye Corrosion: | 0.561 | Eye Irritation: | 0.976 |
| Respiratory Toxicity: | 0.294 |
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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 | ||
| ENC004728 |  |
0.621 | D0N6FH |  |
0.291 | ||
| ENC004727 |  |
0.621 | D03ZTE |  |
0.281 | ||
| ENC002684 |  |
0.621 | D0G3SH |  |
0.281 | ||
| ENC003125 |  |
0.534 | D0OR2L |  |
0.276 | ||
| ENC002222 |  |
0.435 | D0S3WH |  |
0.275 | ||
| ENC003786 |  |
0.433 | D04CSZ |  |
0.271 | ||
| ENC003050 |  |
0.400 | D0Y5ZA |  |
0.271 | ||
| ENC003599 |  |
0.391 | D0M4WA |  |
0.267 | ||
| ENC003658 |  |
0.391 | D00VZZ |  |
0.264 | ||
| ENC003089 |  |
0.373 | D0SC8F |  |
0.262 | ||