NPs Basic Information
|
Name |
Cyophiobiolin B
|
| Molecular Formula | C25H38O6 | |
| IUPAC Name* |
6-(5,6-dihydroxy-6-methylheptan-2-yl)-13-hydroxy-15-(hydroxymethyl)-3-methyl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-11-one
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|
| SMILES |
CC(CCC(O)C(C)(C)O)C1=CCC2(C)CC3C(CO)CC4(O)OC(=O)C(=CCC12)C34
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|
| InChI |
InChI=1S/C25H38O6/c1-14(5-8-20(27)23(2,3)29)16-9-10-24(4)12-18-15(13-26)11-25(30)21(18)17(22(28)31-25)6-7-19(16)24/h6,9,14-15,18-21,26-27,29-30H,5,7-8,10-13H2,1-4H3/b17-6+/t14-,15-,18+,19+,20-,21+,24-,25-/m1/s1
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|
| InChIKey |
WNCVGRMZECMIQI-QYUURHJPSA-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: | 434.57 | ALogp: | 2.7 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.377 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.712 | MDCK Permeability: | 0.00002330 |
| Pgp-inhibitor: | 0.187 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.882 | 20% Bioavailability (F20%): | 0.376 |
| 30% Bioavailability (F30%): | 0.884 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.897 | Plasma Protein Binding (PPB): | 79.64% |
| Volume Distribution (VD): | 1.089 | Fu: | 11.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.178 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.564 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.16 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.149 |
| CYP3A4-inhibitor: | 0.624 | CYP3A4-substrate: | 0.284 |
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ADMET: Excretion
| Clearance (CL): | 10.724 | Half-life (T1/2): | 0.051 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.187 |
| Drug-inuced Liver Injury (DILI): | 0.076 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.819 | Maximum Recommended Daily Dose: | 0.941 |
| Skin Sensitization: | 0.042 | Carcinogencity: | 0.683 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.923 |
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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 | ||
| ENC004488 |  |
0.833 | D02ZGI |  |
0.287 | ||
| ENC004491 |  |
0.726 | D0T2PL |  |
0.230 | ||
| ENC003123 |  |
0.467 | D0I5DS |  |
0.217 | ||
| ENC003124 |  |
0.467 | D08PIQ |  |
0.217 | ||
| ENC004490 |  |
0.405 | D02VPX |  |
0.215 | ||
| ENC005046 |  |
0.391 | D08SVH |  |
0.212 | ||
| ENC005050 |  |
0.347 | D05BTM |  |
0.212 | ||
| ENC003211 |  |
0.330 | D0D1SG |  |
0.211 | ||
| ENC003212 |  |
0.330 | D0S0NK |  |
0.211 | ||
| ENC002983 |  |
0.315 | D0Y7LD |  |
0.210 | ||