NPs Basic Information
|
Name |
isocochlioquinone B
|
| Molecular Formula | C30H42O7 | |
| IUPAC Name* |
[2-[3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-yl]acetate
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| SMILES |
CC=C(C)C(OC(C)=O)C(C)C1=CC(=O)C2=C(OC3(C)CCC4OC(C(C)(C)O)CCC4(C)C3C2)C1=O
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| InChI |
InChI=1S/C30H42O7/c1-9-16(2)26(35-18(4)31)17(3)19-14-21(32)20-15-22-29(7)12-10-23(28(5,6)34)36-24(29)11-13-30(22,8)37-27(20)25(19)33/h9,14,17,22-24,26,34H,10-13,15H2,1-8H3/b16-9+/t17-,22+,23+,24+,26+,29+,30+/m0/s1
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| InChIKey |
PCVLRJLCHOQVIX-CUYRJYASSA-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: | 514.66 | ALogp: | 4.8 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 99.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 37 | QED Weighted: | 0.306 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.758 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.979 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.09 | 20% Bioavailability (F20%): | 0.729 |
| 30% Bioavailability (F30%): | 0.294 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.458 | Plasma Protein Binding (PPB): | 96.90% |
| Volume Distribution (VD): | 1.548 | Fu: | 5.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.108 | CYP1A2-substrate: | 0.434 |
| CYP2C19-inhibitor: | 0.223 | CYP2C19-substrate: | 0.509 |
| CYP2C9-inhibitor: | 0.278 | CYP2C9-substrate: | 0.253 |
| CYP2D6-inhibitor: | 0.184 | CYP2D6-substrate: | 0.141 |
| CYP3A4-inhibitor: | 0.243 | CYP3A4-substrate: | 0.398 |
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ADMET: Excretion
| Clearance (CL): | 5.079 | Half-life (T1/2): | 0.3 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.176 | Maximum Recommended Daily Dose: | 0.572 |
| Skin Sensitization: | 0.582 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.128 |
| Respiratory Toxicity: | 0.445 |
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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 | ||
 |
D0W5LS |  |
0.266 | ||||
|
D0V2JK |  |
0.254 | ||||
|
D0X4RS |  |
0.254 | ||||
|
D02CJX |  |
0.252 | ||||
|
D0W2EK |  |
0.245 | ||||
|
D0Q4SD |  |
0.245 | ||||
|
D04ATM |  |
0.244 | ||||
|
D0G8BV |  |
0.244 | ||||
|
D0EP0C |  |
0.241 | ||||
|
D02CNR |  |
0.239 | ||||