NPs Basic Information
|
Name |
Guaia-3,10(14)-dien-11-ol
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol
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|
| SMILES |
CC1=CC[C@H]2[C@H]1C[C@H](CCC2=C)C(C)(C)O
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|
| InChI |
InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h6,12-14,16H,1,5,7-9H2,2-4H3/t12-,13+,14-/m0/s1
|
|
| InChIKey |
KOMASUWOXAIAJL-MJBXVCDLSA-N
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|
| Synonyms |
Guaia-3,10(14)-dien-11-ol
|
|
| CAS | NA | |
| PubChem CID | 15227485 | |
| 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: | 220.35 | ALogp: | 2.5 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.65 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.396 | MDCK Permeability: | 0.00001340 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.914 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.296 | Plasma Protein Binding (PPB): | 83.29% |
| Volume Distribution (VD): | 1.368 | Fu: | 13.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.127 | CYP1A2-substrate: | 0.262 |
| CYP2C19-inhibitor: | 0.067 | CYP2C19-substrate: | 0.67 |
| CYP2C9-inhibitor: | 0.14 | CYP2C9-substrate: | 0.435 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.542 |
| CYP3A4-inhibitor: | 0.124 | CYP3A4-substrate: | 0.275 |
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ADMET: Excretion
| Clearance (CL): | 11.262 | Half-life (T1/2): | 0.198 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.234 |
| Drug-inuced Liver Injury (DILI): | 0.127 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.738 |
| Skin Sensitization: | 0.162 | Carcinogencity: | 0.761 |
| Eye Corrosion: | 0.181 | Eye Irritation: | 0.877 |
| Respiratory Toxicity: | 0.379 |
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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 | ||
| ENC000511 |  |
0.469 | D07QKN |  |
0.293 | ||
| ENC004617 |  |
0.375 | D0A2AJ |  |
0.240 | ||
| ENC003142 |  |
0.365 | D05BTM |  |
0.214 | ||
| ENC002227 |  |
0.355 | D0T2PL |  |
0.214 | ||
| ENC000800 |  |
0.355 | D06CGB |  |
0.213 | ||
| ENC004620 |  |
0.354 | D02VPX |  |
0.206 | ||
| ENC004622 |  |
0.354 | D02ZGI |  |
0.202 | ||
| ENC002420 |  |
0.344 | D0K0EK |  |
0.200 | ||
| ENC001013 |  |
0.344 | D04CSZ |  |
0.200 | ||
| ENC002097 |  |
0.344 | D02KIU |  |
0.196 | ||