NPs Basic Information
|
Name |
(1β,4aβ,7β,8aβ)-octahydro-7-[1-(hydroxymethyl)ethenyl]-1,8α-dimethylnaphthalen-4α(2H)-ol
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
2-(3-hydroxyprop-1-en-2-yl)-8,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
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|
| SMILES |
C=C(CO)C1CCC2(O)CCCC(C)C2(C)C1
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|
| InChI |
InChI=1S/C15H26O2/c1-11(10-16)13-6-8-15(17)7-4-5-12(2)14(15,3)9-13/h12-13,16-17H,1,4-10H2,2-3H3/t12-,13+,14+,15-/m0/s1
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|
| InChIKey |
JLZQROAJJWHAJA-YJNKXOJESA-N
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|
| Synonyms |
NA
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|
| 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: | 238.37 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.72 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.433 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.213 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.993 | Plasma Protein Binding (PPB): | 66.70% |
| Volume Distribution (VD): | 1.009 | Fu: | 37.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.04 | CYP1A2-substrate: | 0.487 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.835 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.186 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.525 |
| CYP3A4-inhibitor: | 0.16 | CYP3A4-substrate: | 0.503 |
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ADMET: Excretion
| Clearance (CL): | 10.435 | Half-life (T1/2): | 0.281 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.24 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.099 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.419 |
| Skin Sensitization: | 0.576 | Carcinogencity: | 0.372 |
| Eye Corrosion: | 0.029 | Eye Irritation: | 0.577 |
| Respiratory Toxicity: | 0.946 |
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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 | ||
| ENC004555 |  |
0.403 | D0KR5B |  |
0.286 | ||
| ENC005062 |  |
0.394 | D0R7JT |  |
0.280 | ||
| ENC004545 |  |
0.391 | D0IX6I |  |
0.272 | ||
| ENC000592 |  |
0.367 | D0SC8F |  |
0.262 | ||
| ENC002051 |  |
0.358 | D0D1SG |  |
0.258 | ||
| ENC005497 |  |
0.358 | D07QKN |  |
0.258 | ||
| ENC002124 |  |
0.358 | D0L2LS |  |
0.247 | ||
| ENC005066 |  |
0.358 | D0IL7L |  |
0.245 | ||
| ENC001294 |  |
0.353 | D08PIQ |  |
0.240 | ||
| ENC001810 |  |
0.343 | D0I2SD |  |
0.239 | ||