NPs Basic Information
|
Name |
(1R,3S,4R,5S,7R,10R,11S)-guaiane-3,10,11,12-tetraol
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| Molecular Formula | C15H28O4 | |
| IUPAC Name* |
(1R,2S,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-QAJRHMJVSA-N
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| Synonyms |
(1R,3S,4R,5S,7R,10R,11S)-guaiane-3,10,11,12-tetraol
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| CAS | NA | |
| PubChem CID | 139583816 | |
| 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: | -4.86 | MDCK Permeability: | 0.00002500 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.756 |
| Human Intestinal Absorption (HIA): | 0.483 | 20% Bioavailability (F20%): | 0.121 |
| 30% Bioavailability (F30%): | 0.024 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.565 | Plasma Protein Binding (PPB): | 56.96% |
| Volume Distribution (VD): | 0.609 | Fu: | 24.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.332 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.831 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.179 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.1 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.261 |
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ADMET: Excretion
| Clearance (CL): | 5.045 | Half-life (T1/2): | 0.795 |
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ADMET: Toxicity
| hERG Blockers: | 0.077 | Human Hepatotoxicity (H-HT): | 0.129 |
| Drug-inuced Liver Injury (DILI): | 0.125 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.301 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.089 | Eye Irritation: | 0.862 |
| Respiratory Toxicity: | 0.258 |
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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 | ||
 |
D07QKN |  |
0.323 | ||||
|
D08PIQ |  |
0.295 | ||||
|
D0V9DZ |  |
0.268 | ||||
|
D0Z1FX |  |
0.267 | ||||
|
D03IKT |  |
0.263 | ||||
|
D0OR2L |  |
0.252 | ||||
|
D0KR5B |  |
0.247 | ||||
|
D0D1SG |  |
0.247 | ||||
|
D0N6FH |  |
0.247 | ||||
|
D03ZTE |  |
0.245 | ||||