NPs Basic Information
|
Name |
Carissone
|
| Molecular Formula | C15H24O2 | |
| IUPAC Name* |
(4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
|
|
| SMILES |
CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(C)(C)O
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|
| InChI |
InChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11,17H,5-9H2,1-4H3/t11-,15+/m1/s1
|
|
| InChIKey |
ZWSWPQHKDLDIDL-ABAIWWIYSA-N
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|
| Synonyms |
Carissone; Carisson; 473-10-9; DTXSID401318682; ZINC402433; (4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
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|
| CAS | 473-10-9 | |
| PubChem CID | 11770473 | |
| 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: | 236.35 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.746 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.715 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0.341 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.082 |
| 30% Bioavailability (F30%): | 0.065 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.137 | Plasma Protein Binding (PPB): | 84.26% |
| Volume Distribution (VD): | 0.616 | Fu: | 21.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.536 |
| CYP2C19-inhibitor: | 0.084 | CYP2C19-substrate: | 0.83 |
| CYP2C9-inhibitor: | 0.114 | CYP2C9-substrate: | 0.175 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.101 |
| CYP3A4-inhibitor: | 0.074 | CYP3A4-substrate: | 0.359 |
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ADMET: Excretion
| Clearance (CL): | 8.796 | Half-life (T1/2): | 0.416 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.177 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.351 | Maximum Recommended Daily Dose: | 0.348 |
| Skin Sensitization: | 0.181 | Carcinogencity: | 0.507 |
| Eye Corrosion: | 0.24 | Eye Irritation: | 0.296 |
| Respiratory Toxicity: | 0.97 |
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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 | ||
| ENC001830 |  |
0.660 | D07QKN |  |
0.400 | ||
| ENC004619 |  |
0.385 | D04GJN |  |
0.256 | ||
| ENC001013 |  |
0.375 | D0H1QY |  |
0.254 | ||
| ENC002097 |  |
0.375 | D0G8BV |  |
0.253 | ||
| ENC002420 |  |
0.375 | D0W3OS |  |
0.239 | ||
| ENC002225 |  |
0.354 | D0K0EK |  |
0.238 | ||
| ENC000511 |  |
0.345 | D02VPX |  |
0.238 | ||
| ENC004618 |  |
0.343 | D0Q6NZ |  |
0.233 | ||
| ENC005114 |  |
0.339 | D0T2PL |  |
0.233 | ||
| ENC001294 |  |
0.338 | D02ZGI |  |
0.233 | ||