NPs Basic Information
|
Name |
Cyophiobiolin C
|
| Molecular Formula | C27H38O4 | |
| IUPAC Name* |
[6-(3,15-dimethyl-11-oxo-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-6-yl)-2-methylhept-2-enyl]acetate
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|
| SMILES |
CC(=O)OCC(C)=CCCC(C)C1=CCC2(C)CC3C(C)CC4OC(=O)C(=CCC12)C43
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|
| InChI |
InChI=1S/C27H38O4/c1-16(15-30-19(4)28)7-6-8-17(2)20-11-12-27(5)14-22-18(3)13-24-25(22)21(26(29)31-24)9-10-23(20)27/h7,9,11,17-18,22-25H,6,8,10,12-15H2,1-5H3/b16-7-,21-9+/t17-,18+,22+,23+,24-,25+,27-/m1/s1
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|
| InChIKey |
WCVGJQNTSQQMGT-KYTBOKHNSA-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: | 426.6 | ALogp: | 5.8 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.392 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.629 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.602 | 20% Bioavailability (F20%): | 0.314 |
| 30% Bioavailability (F30%): | 0.801 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.427 | Plasma Protein Binding (PPB): | 98.08% |
| Volume Distribution (VD): | 2.611 | Fu: | 2.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.076 | CYP1A2-substrate: | 0.117 |
| CYP2C19-inhibitor: | 0.336 | CYP2C19-substrate: | 0.569 |
| CYP2C9-inhibitor: | 0.417 | CYP2C9-substrate: | 0.176 |
| CYP2D6-inhibitor: | 0.13 | CYP2D6-substrate: | 0.109 |
| CYP3A4-inhibitor: | 0.891 | CYP3A4-substrate: | 0.596 |
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ADMET: Excretion
| Clearance (CL): | 13.31 | Half-life (T1/2): | 0.019 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.156 |
| Drug-inuced Liver Injury (DILI): | 0.661 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.419 | Maximum Recommended Daily Dose: | 0.916 |
| Skin Sensitization: | 0.119 | Carcinogencity: | 0.763 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.961 |
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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 | ||
| ENC004491 |  |
0.523 | D09WYX |  |
0.289 | ||
| ENC005050 |  |
0.473 | D0G7KJ |  |
0.261 | ||
| ENC004488 |  |
0.440 | D08BDT |  |
0.252 | ||
| ENC004489 |  |
0.405 | D03ZZK |  |
0.250 | ||
| ENC001869 |  |
0.360 | D01ZOG |  |
0.245 | ||
| ENC001868 |  |
0.360 | D02CNR |  |
0.244 | ||
| ENC005805 |  |
0.360 | D0V2JK |  |
0.240 | ||
| ENC005806 |  |
0.353 | D06WTZ |  |
0.239 | ||
| ENC005807 |  |
0.336 | D02CJX |  |
0.238 | ||
| ENC004443 |  |
0.336 | D0X7XG |  |
0.233 | ||