NPs Basic Information
|
Name |
1R,3R,6S,7R,10S-7-isopropyl-4,10-dimethylbicyclo[4.4.0]dec-4-en-3,10-diol
|
| Molecular Formula | C20H30O2 | |
| IUPAC Name* |
7-hydroxy-4,9,14,15,15-pentamethyltetracyclo[10.3.1.01,10.05,8]hexadec-4-en-12-one
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|
| SMILES |
CC1=C2C(O)CC2(C)C2CC3C(=O)CC(C)C2(CC1)C3(C)C
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|
| InChI |
InChI=1S/C20H30O2/c1-11-6-7-20-12(2)8-14(21)13(18(20,3)4)9-16(20)19(5)10-15(22)17(11)19/h12-13,15-16,22H,6-10H2,1-5H3/t12-,13-,15+,16+,19+,20?/m0/s1
|
|
| InChIKey |
SBZYGPIAACDONF-COTFQTRDSA-N
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|
| Synonyms |
NA
|
|
| 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: | 302.46 | ALogp: | 4.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.657 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.799 | MDCK Permeability: | 0.00002030 |
| Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.156 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.985 | Plasma Protein Binding (PPB): | 88.90% |
| Volume Distribution (VD): | 1.101 | Fu: | 8.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.372 |
| CYP2C19-inhibitor: | 0.078 | CYP2C19-substrate: | 0.919 |
| CYP2C9-inhibitor: | 0.16 | CYP2C9-substrate: | 0.71 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.437 |
| CYP3A4-inhibitor: | 0.156 | CYP3A4-substrate: | 0.364 |
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ADMET: Excretion
| Clearance (CL): | 15.714 | Half-life (T1/2): | 0.055 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.28 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.704 | Maximum Recommended Daily Dose: | 0.435 |
| Skin Sensitization: | 0.032 | Carcinogencity: | 0.206 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.041 |
| Respiratory Toxicity: | 0.555 |
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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 | ||
| ENC005924 |  |
0.779 | D04SFH |  |
0.296 | ||
| ENC002886 |  |
0.686 | D0D2TN |  |
0.294 | ||
| ENC004042 |  |
0.553 | D0I2SD |  |
0.283 | ||
| ENC004409 |  |
0.532 | D04GJN |  |
0.270 | ||
| ENC004412 |  |
0.532 | D0K0EK |  |
0.269 | ||
| ENC006062 |  |
0.506 | D0Y2YP |  |
0.265 | ||
| ENC004707 |  |
0.439 | D0L2LS |  |
0.265 | ||
| ENC002087 |  |
0.348 | D0Z1XD |  |
0.263 | ||
| ENC001172 |  |
0.342 | D0P0HT |  |
0.260 | ||
| ENC004410 |  |
0.341 | D04VIS |  |
0.257 | ||