NPs Basic Information
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Name |
Chaetocochins G
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| Molecular Formula | C35H42N6O6S4 | |
| IUPAC Name* |
4-(hydroxymethyl)-9-[3-[[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
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| SMILES |
CSC1(CO)C(=O)N(C)C(Cc2cn(C34CC5(SC)C(=O)N(C)C(CO)(SC)C(=O)N5C3Nc3ccccc34)c3ccccc23)(SC)C(=O)N1C
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| InChI |
InChI=1S/C35H42N6O6S4/c1-37-29(46)34(19-42,50-6)38(2)27(44)32(37,48-4)16-21-17-40(25-15-11-8-12-22(21)25)31-18-33(49-5)28(45)39(3)35(20-43,51-7)30(47)41(33)26(31)36-24-14-10-9-13-23(24)31/h8-15,17,26,36,42-43H,16,18-20H2,1-7H3/t26-,31+,32-,33+,34-,35+/m0/s1
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| InChIKey |
YDUJBQZOCBSEQA-JHODMIMKSA-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: | 771.02 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 12 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 138.7 | Aromatic Rings: | 7 |
| Heavy Atoms: | 51 | QED Weighted: | 0.296 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.401 | MDCK Permeability: | 0.00002170 |
| Pgp-inhibitor: | 0.953 | Pgp-substrate: | 0.327 |
| Human Intestinal Absorption (HIA): | 0.917 | 20% Bioavailability (F20%): | 0.032 |
| 30% Bioavailability (F30%): | 0.111 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.191 | Plasma Protein Binding (PPB): | 94.83% |
| Volume Distribution (VD): | 0.971 | Fu: | 4.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.72 |
| CYP2C19-inhibitor: | 0.965 | CYP2C19-substrate: | 0.979 |
| CYP2C9-inhibitor: | 0.974 | CYP2C9-substrate: | 0.103 |
| CYP2D6-inhibitor: | 0.038 | CYP2D6-substrate: | 0.02 |
| CYP3A4-inhibitor: | 0.978 | CYP3A4-substrate: | 0.994 |
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ADMET: Excretion
| Clearance (CL): | 5.406 | Half-life (T1/2): | 0.008 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.07 |
| Drug-inuced Liver Injury (DILI): | 0.961 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.941 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.143 | Carcinogencity: | 0.155 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.003 |
| Respiratory Toxicity: | 0 |
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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 | ||
 |
D0V9WF |  |
0.257 | ||||
|
D02TJS |  |
0.220 | ||||
|
D0SP3D |  |
0.219 | ||||
|
D01TSI |  |
0.218 | ||||
|
D0J5YC |  |
0.214 | ||||
|
D09NNH |  |
0.213 | ||||
|
D0V3ZA |  |
0.212 | ||||
|
D07VHR |  |
0.212 | ||||
|
D07NVU |  |
0.211 | ||||
|
D0U8UV |  |
0.208 | ||||