NPs Basic Information
|
Name |
(1R,3R,4R,5S,7R,10R,11R)-guaiane-3,10,11,12-tetraol
|
| Molecular Formula | C15H28O4 | |
| IUPAC Name* |
(1R,2R,3aR,4R,7R,8aS)-7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulene-2,4-diol
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|
| SMILES |
C[C@@H]1[C@@H]2C[C@@H](CC[C@@]([C@@H]2C[C@H]1O)(C)O)C(C)(CO)O
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|
| InChI |
InChI=1S/C15H28O4/c1-9-11-6-10(15(3,19)8-16)4-5-14(2,18)12(11)7-13(9)17/h9-13,16-19H,4-8H2,1-3H3/t9-,10-,11+,12-,13-,14-,15?/m1/s1
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| InChIKey |
WTIPTDQVDAVYRV-BNMDWKIZSA-N
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|
| Synonyms |
(1R,3R,4R,5S,7R,10R,11R)-guaiane-3,10,11,12-tetraol
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|
| CAS | NA | |
| PubChem CID | 139585453 | |
| 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: | 272.38 | ALogp: | 0.6 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.611 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.928 | MDCK Permeability: | 0.00005320 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.482 |
| Human Intestinal Absorption (HIA): | 0.06 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.398 | Plasma Protein Binding (PPB): | 72.37% |
| Volume Distribution (VD): | 0.67 | Fu: | 18.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.315 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.825 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.3 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.103 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.262 |
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ADMET: Excretion
| Clearance (CL): | 4.543 | Half-life (T1/2): | 0.758 |
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ADMET: Toxicity
| hERG Blockers: | 0.087 | Human Hepatotoxicity (H-HT): | 0.072 |
| Drug-inuced Liver Injury (DILI): | 0.206 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.173 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.041 | Eye Irritation: | 0.939 |
| Respiratory Toxicity: | 0.029 |
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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 | ||
| ENC003599 |  |
1.000 | D07QKN |  |
0.323 | ||
| ENC004727 |  |
0.661 | D08PIQ |  |
0.295 | ||
| ENC004728 |  |
0.661 | D0V9DZ |  |
0.268 | ||
| ENC002684 |  |
0.661 | D0Z1FX |  |
0.267 | ||
| ENC003786 |  |
0.587 | D03IKT |  |
0.263 | ||
| ENC004726 |  |
0.515 | D0OR2L |  |
0.252 | ||
| ENC004724 |  |
0.515 | D0KR5B |  |
0.247 | ||
| ENC004547 |  |
0.511 | D0D1SG |  |
0.247 | ||
| ENC004546 |  |
0.511 | D0N6FH |  |
0.247 | ||
| ENC004725 |  |
0.493 | D03ZTE |  |
0.245 | ||