NPs Basic Information
|
Name |
Cyophiobiolin A
|
| Molecular Formula | C25H38O5 | |
| IUPAC Name* |
6-(5,6-dihydroxy-6-methylheptan-2-yl)-13-hydroxy-3,15-dimethyl-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(C)CC4(O)OC(=O)C(=CCC12)C34
|
|
| InChI |
InChI=1S/C25H38O5/c1-14(6-9-20(26)23(3,4)28)16-10-11-24(5)13-18-15(2)12-25(29)21(18)17(22(27)30-25)7-8-19(16)24/h7,10,14-15,18-21,26,28-29H,6,8-9,11-13H2,1-5H3/b17-7+/t14-,15+,18+,19+,20-,21+,24-,25-/m1/s1
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|
| InChIKey |
NUSUANHHDIDGBM-OMQHTPMVSA-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: | 418.57 | ALogp: | 3.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.455 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.648 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.806 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.755 | 20% Bioavailability (F20%): | 0.105 |
| 30% Bioavailability (F30%): | 0.891 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.91 | Plasma Protein Binding (PPB): | 91.91% |
| Volume Distribution (VD): | 1.662 | Fu: | 4.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.248 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.736 |
| CYP2C9-inhibitor: | 0.124 | CYP2C9-substrate: | 0.173 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.201 |
| CYP3A4-inhibitor: | 0.695 | CYP3A4-substrate: | 0.334 |
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ADMET: Excretion
| Clearance (CL): | 13.132 | Half-life (T1/2): | 0.029 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.166 |
| Drug-inuced Liver Injury (DILI): | 0.092 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.844 | Maximum Recommended Daily Dose: | 0.935 |
| Skin Sensitization: | 0.051 | Carcinogencity: | 0.706 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.954 |
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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 | ||
| ENC004489 |  |
0.833 | D02ZGI |  |
0.294 | ||
| ENC004491 |  |
0.610 | D0T2PL |  |
0.226 | ||
| ENC003124 |  |
0.480 | D08PIQ |  |
0.222 | ||
| ENC003123 |  |
0.480 | D0I5DS |  |
0.222 | ||
| ENC004490 |  |
0.440 | D08SVH |  |
0.216 | ||
| ENC005046 |  |
0.402 | D05BTM |  |
0.216 | ||
| ENC005050 |  |
0.368 | D0N1TP |  |
0.216 | ||
| ENC002983 |  |
0.333 | D0Y7LD |  |
0.215 | ||
| ENC005047 |  |
0.333 | D0D2TN |  |
0.213 | ||
| ENC003211 |  |
0.316 | D0G6AB |  |
0.212 | ||