NPs Basic Information
|
Name |
Cyophiobiolin D
|
| Molecular Formula | C25H36O4 | |
| IUPAC Name* |
13-hydroxy-15-(hydroxymethyl)-3-methyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-11-one
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|
| SMILES |
CC(C)=CCCC(C)C1=CCC2(C)CC3C(CO)CC4(O)OC(=O)C(=CCC12)C34
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|
| InChI |
InChI=1S/C25H36O4/c1-15(2)6-5-7-16(3)18-10-11-24(4)13-20-17(14-26)12-25(28)22(20)19(23(27)29-25)8-9-21(18)24/h6,8,10,16-17,20-22,26,28H,5,7,9,11-14H2,1-4H3/b19-8+/t16-,17-,20+,21+,22+,24-,25-/m1/s1
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|
| InChIKey |
RVDQWGCPHUJXHL-UEOWMELKSA-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: | 400.56 | ALogp: | 4.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.502 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.607 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.905 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.808 | 20% Bioavailability (F20%): | 0.739 |
| 30% Bioavailability (F30%): | 0.673 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.929 | Plasma Protein Binding (PPB): | 97.28% |
| Volume Distribution (VD): | 1.925 | Fu: | 2.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.061 | CYP1A2-substrate: | 0.193 |
| CYP2C19-inhibitor: | 0.152 | CYP2C19-substrate: | 0.667 |
| CYP2C9-inhibitor: | 0.227 | CYP2C9-substrate: | 0.214 |
| CYP2D6-inhibitor: | 0.105 | CYP2D6-substrate: | 0.118 |
| CYP3A4-inhibitor: | 0.882 | CYP3A4-substrate: | 0.325 |
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ADMET: Excretion
| Clearance (CL): | 18.219 | Half-life (T1/2): | 0.012 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.562 |
| Drug-inuced Liver Injury (DILI): | 0.07 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.44 | Maximum Recommended Daily Dose: | 0.922 |
| Skin Sensitization: | 0.179 | Carcinogencity: | 0.624 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.958 |
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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 |  |
0.726 | D0I5DS |  |
0.234 | ||
| ENC004488 |  |
0.610 | D08PIQ |  |
0.224 | ||
| ENC004490 |  |
0.523 | D0W6DG |  |
0.221 | ||
| ENC005050 |  |
0.500 | D0Y7IU |  |
0.221 | ||
| ENC005805 |  |
0.406 | D04QNO |  |
0.221 | ||
| ENC001868 |  |
0.406 | D0M1PQ |  |
0.218 | ||
| ENC001869 |  |
0.406 | D02JNM |  |
0.218 | ||
| ENC002983 |  |
0.383 | D0D1SG |  |
0.218 | ||
| ENC005806 |  |
0.373 | D0IL7L |  |
0.218 | ||
| ENC005046 |  |
0.368 | D0X7XG |  |
0.218 | ||