NPs Basic Information
|
Name |
Chaxine C
|
| Molecular Formula | C28H40O4 | |
| IUPAC Name* |
(1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(1R,3aR,7aR)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate
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|
| SMILES |
CC(C)C(C)/C=C/C(C)[C@H]1CC[C@@H]\2[C@@]1(CCC(=O)/C2=C\C(=O)OC3(CCC=CC3=O)C)C
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|
| InChI |
InChI=1S/C28H40O4/c1-18(2)19(3)10-11-20(4)22-12-13-23-21(24(29)14-16-27(22,23)5)17-26(31)32-28(6)15-8-7-9-25(28)30/h7,9-11,17-20,22-23H,8,12-16H2,1-6H3/b11-10+,21-17-/t19?,20?,22-,23+,27-,28?/m1/s1
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| InChIKey |
HHOHGMGBNVADCJ-JHGRJPAVSA-N
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|
| Synonyms |
Chaxine C
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|
| CAS | NA | |
| PubChem CID | 139586023 | |
| 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: | 440.6 | ALogp: | 6.2 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 60.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.286 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.575 | MDCK Permeability: | 0.00001460 |
| Pgp-inhibitor: | 0.46 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.09 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.112 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.507 | Plasma Protein Binding (PPB): | 98.35% |
| Volume Distribution (VD): | 0.732 | Fu: | 2.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.275 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.868 |
| CYP2C9-inhibitor: | 0.172 | CYP2C9-substrate: | 0.121 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.167 |
| CYP3A4-inhibitor: | 0.882 | CYP3A4-substrate: | 0.811 |
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ADMET: Excretion
| Clearance (CL): | 10.056 | Half-life (T1/2): | 0.537 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.204 |
| Drug-inuced Liver Injury (DILI): | 0.544 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.863 | Maximum Recommended Daily Dose: | 0.05 |
| Skin Sensitization: | 0.038 | Carcinogencity: | 0.298 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.358 |
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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 | ||
| ENC003120 |  |
0.509 | D06JPB |  |
0.415 | ||
| ENC004906 |  |
0.509 | D0G8OC |  |
0.415 | ||
| ENC002665 |  |
0.505 | D0G5CF |  |
0.408 | ||
| ENC006033 |  |
0.496 | D0N1TP |  |
0.310 | ||
| ENC004677 |  |
0.476 | D01QUS |  |
0.278 | ||
| ENC002324 |  |
0.476 | D08SVH |  |
0.271 | ||
| ENC006032 |  |
0.475 | D0K5WS |  |
0.260 | ||
| ENC002481 |  |
0.462 | D0F1UL |  |
0.258 | ||
| ENC005610 |  |
0.454 | D0V2JK |  |
0.258 | ||
| ENC003053 |  |
0.454 | D0FW2A |  |
0.254 | ||