NPs Basic Information
|
Name |
1-propanone,3-hydroxy-1-(1,2,4a,5,6,7,8,8a-octahydro-2,5-dihydroxy-1,2,6-trimethyl-1-naphthalenyl)
|
| Molecular Formula | C16H26O4 | |
| IUPAC Name* |
1-(2,5-dihydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)-3-hydroxypropan-1-one
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|
| SMILES |
CC1CCC2C(C=CC(C)(O)C2(C)C(=O)CCO)C1O
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|
| InChI |
InChI=1S/C16H26O4/c1-10-4-5-12-11(14(10)19)6-8-15(2,20)16(12,3)13(18)7-9-17/h6,8,10-12,14,17,19-20H,4-5,7,9H2,1-3H3/t10-,11-,12+,14+,15-,16+/m1/s1
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|
| InChIKey |
VMRWCFALRZJYOL-NQMKFHIASA-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: | 282.38 | ALogp: | 1.3 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.689 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.47 | MDCK Permeability: | 0.00005760 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.388 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 18.00% |
| Volume Distribution (VD): | 0.621 | Fu: | 58.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.735 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.869 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.334 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.096 |
| CYP3A4-inhibitor: | 0.286 | CYP3A4-substrate: | 0.761 |
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ADMET: Excretion
| Clearance (CL): | 5.41 | Half-life (T1/2): | 0.775 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.198 |
| Drug-inuced Liver Injury (DILI): | 0.098 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.372 | Maximum Recommended Daily Dose: | 0.075 |
| Skin Sensitization: | 0.049 | Carcinogencity: | 0.068 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.262 |
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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 | ||
| ENC001954 |  |
0.651 | D08PIQ |  |
0.313 | ||
| ENC003781 |  |
0.625 | D07DVK |  |
0.306 | ||
| ENC003603 |  |
0.597 | D0CW1P |  |
0.306 | ||
| ENC003690 |  |
0.559 | D0IT2G |  |
0.306 | ||
| ENC002638 |  |
0.446 | D0D1SG |  |
0.305 | ||
| ENC003775 |  |
0.444 | D03IKT |  |
0.293 | ||
| ENC003792 |  |
0.419 | D0F1EX |  |
0.293 | ||
| ENC003119 |  |
0.321 | D0V9DZ |  |
0.286 | ||
| ENC003786 |  |
0.321 | D0I5DS |  |
0.286 | ||
| ENC004727 |  |
0.312 | D0CZ1Q |  |
0.286 | ||