NPs Basic Information
|
Name |
Isocochlioquinone E
|
| Molecular Formula | C28H38O7 | |
| IUPAC Name* |
8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-(4-methyl-3-oxohex-4-en-2-yl)-2,3,4a,5,6,12a-hexahydro-1H-pyrano[3,2-a]xanthen-12-one
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|
| SMILES |
CC=C(C)C(=O)C(C)c1cc(O)c2c(c1O)OC1(C)CCC3OC(C(C)(C)O)CCC3(C)C1C2=O
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|
| InChI |
InChI=1S/C28H38O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h8,13,15,18-19,25,29,31,33H,9-12H2,1-7H3/b14-8+/t15-,18+,19+,25+,27-,28+/m0/s1
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| InChIKey |
BZMPYJXMBUSEFB-ATGKGLSSSA-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: | 486.61 | ALogp: | 4.8 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 35 | QED Weighted: | 0.395 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.772 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.982 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.165 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.118 | Plasma Protein Binding (PPB): | 99.23% |
| Volume Distribution (VD): | 1.042 | Fu: | 1.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.045 | CYP1A2-substrate: | 0.839 |
| CYP2C19-inhibitor: | 0.09 | CYP2C19-substrate: | 0.698 |
| CYP2C9-inhibitor: | 0.354 | CYP2C9-substrate: | 0.442 |
| CYP2D6-inhibitor: | 0.308 | CYP2D6-substrate: | 0.167 |
| CYP3A4-inhibitor: | 0.633 | CYP3A4-substrate: | 0.504 |
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ADMET: Excretion
| Clearance (CL): | 2.583 | Half-life (T1/2): | 0.129 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.34 |
| Drug-inuced Liver Injury (DILI): | 0.054 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.757 | Maximum Recommended Daily Dose: | 0.915 |
| Skin Sensitization: | 0.653 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.153 |
| Respiratory Toxicity: | 0.847 |
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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 | ||
| ENC003006 |  |
0.788 | D0W5LS |  |
0.241 | ||
| ENC004251 |  |
0.717 | D0W2EK |  |
0.238 | ||
| ENC003011 |  |
0.586 | D01CKY |  |
0.237 | ||
| ENC002924 |  |
0.500 | D0E9KA |  |
0.232 | ||
| ENC001862 |  |
0.481 | D0G4OD |  |
0.230 | ||
| ENC005794 |  |
0.478 | D04GJN |  |
0.229 | ||
| ENC002182 |  |
0.477 | D08IWD |  |
0.228 | ||
| ENC004572 |  |
0.477 | D0L7AS |  |
0.228 | ||
| ENC002674 |  |
0.465 | D04ATM |  |
0.227 | ||
| ENC003638 |  |
0.460 | D07BSQ |  |
0.227 | ||