NPs Basic Information
|
Name |
(1R,4S,5S,7R,10R,11R)-Guaiane-10,11,12-triol
|
| Molecular Formula | C15H28O3 | |
| IUPAC Name* |
2-(8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl)propane-1,2-diol
|
|
| SMILES |
CC1CCC2C1CC(C(C)(O)CO)CCC2(C)O
|
|
| InChI |
InChI=1S/C15H28O3/c1-10-4-5-13-12(10)8-11(15(3,18)9-16)6-7-14(13,2)17/h10-13,16-18H,4-9H2,1-3H3/t10-,11+,12-,13+,14+,15-/m0/s1
|
|
| InChIKey |
ZMKAVJLNYHOIQP-QAIIKZMUSA-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: | 256.39 | ALogp: | 1.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.711 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.535 | MDCK Permeability: | 0.00002070 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.022 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.954 | Plasma Protein Binding (PPB): | 81.04% |
| Volume Distribution (VD): | 0.991 | Fu: | 18.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.043 | CYP1A2-substrate: | 0.333 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.873 |
| CYP2C9-inhibitor: | 0.061 | CYP2C9-substrate: | 0.22 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.205 |
| CYP3A4-inhibitor: | 0.065 | CYP3A4-substrate: | 0.384 |
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ADMET: Excretion
| Clearance (CL): | 12.566 | Half-life (T1/2): | 0.492 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.333 |
| Drug-inuced Liver Injury (DILI): | 0.095 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.129 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.094 |
| Respiratory Toxicity: | 0.027 |
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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 | ||
| ENC004726 |  |
1.000 | D07QKN |  |
0.356 | ||
| ENC004724 |  |
1.000 | D0N6FH |  |
0.284 | ||
| ENC004727 |  |
0.581 | D0S3WH |  |
0.268 | ||
| ENC002684 |  |
0.581 | D0Y5ZA |  |
0.264 | ||
| ENC004723 |  |
0.538 | D08PIQ |  |
0.260 | ||
| ENC004545 |  |
0.515 | D00VZZ |  |
0.258 | ||
| ENC003658 |  |
0.515 | D0SC8F |  |
0.256 | ||
| ENC003599 |  |
0.515 | D0U3GL |  |
0.253 | ||
| ENC003786 |  |
0.493 | D0Q6NZ |  |
0.253 | ||
| ENC001078 |  |
0.371 | D0KR5B |  |
0.253 | ||