NPs Basic Information
|
Name |
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
|
| Molecular Formula | C20H34O | |
| IUPAC Name* |
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
|
|
| SMILES |
C/C(=C\CC1[C@@]2(CCCC([C@H]2CC[C@]1(C)O)(C)C)C)/C=C
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|
| InChI |
InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9+/t16-,17?,19-,20+/m1/s1
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|
| InChIKey |
ZAZVCYBIABTSJR-ACODYVENSA-N
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|
| Synonyms |
Abienol
|
|
| CAS | NA | |
| PubChem CID | 91753529 | |
| 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: | 290.5 | ALogp: | 6.4 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.661 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.67 | MDCK Permeability: | 0.00001640 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.22 | Plasma Protein Binding (PPB): | 94.76% |
| Volume Distribution (VD): | 1.513 | Fu: | 5.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.046 | CYP1A2-substrate: | 0.572 |
| CYP2C19-inhibitor: | 0.228 | CYP2C19-substrate: | 0.936 |
| CYP2C9-inhibitor: | 0.26 | CYP2C9-substrate: | 0.748 |
| CYP2D6-inhibitor: | 0.069 | CYP2D6-substrate: | 0.856 |
| CYP3A4-inhibitor: | 0.554 | CYP3A4-substrate: | 0.535 |
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ADMET: Excretion
| Clearance (CL): | 6.997 | Half-life (T1/2): | 0.134 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.15 |
| Drug-inuced Liver Injury (DILI): | 0.016 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.473 |
| Skin Sensitization: | 0.458 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.978 | Eye Irritation: | 0.951 |
| Respiratory Toxicity: | 0.922 |
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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 | ||
| ENC000946 |  |
0.629 | D04GJN |  |
0.240 | ||
| ENC002923 |  |
0.561 | D0I2SD |  |
0.240 | ||
| ENC002266 |  |
0.487 | D0Q6NZ |  |
0.232 | ||
| ENC002918 |  |
0.486 | D0U3GL |  |
0.232 | ||
| ENC002608 |  |
0.443 | D0Z1XD |  |
0.232 | ||
| ENC001070 |  |
0.442 | D0S7WX |  |
0.228 | ||
| ENC001452 |  |
0.438 | D0H2MO |  |
0.228 | ||
| ENC000956 |  |
0.435 | D0X7XG |  |
0.220 | ||
| ENC002322 |  |
0.431 | D04VIS |  |
0.216 | ||
| ENC002141 |  |
0.429 | D08QKJ |  |
0.216 | ||