NPs Basic Information
|
Name |
bipolacochlioquinone D
|
| Molecular Formula | C29H42O7 | |
| IUPAC Name* |
[2-[3-(2-hydroxypropan-2-yl)-12b-methyl-8,11-dioxo-1,2,3,4a,5,6,6a,12,12a-decahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl]acetate
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|
| SMILES |
CCC(C)C(OC(C)=O)C(C)C1=CC(=O)C2=C(OC3CCC4OC(C(C)(C)O)CCC4(C)C3C2)C1=O
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| InChI |
InChI=1S/C29H42O7/c1-8-15(2)26(34-17(4)30)16(3)18-14-21(31)19-13-20-22(35-27(19)25(18)32)9-10-24-29(20,7)12-11-23(36-24)28(5,6)33/h14-16,20,22-24,26,33H,8-13H2,1-7H3/t15-,16-,20-,22?,23+,24+,26+,29+/m0/s1
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| InChIKey |
UYKITJRJYOPXIA-NJSBEVBHSA-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: | 502.65 | ALogp: | 4.5 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 99.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 36 | QED Weighted: | 0.405 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.718 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.877 | Pgp-substrate: | 0.054 |
| Human Intestinal Absorption (HIA): | 0.037 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.022 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.429 | Plasma Protein Binding (PPB): | 99.28% |
| Volume Distribution (VD): | 1.711 | Fu: | 2.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.117 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.789 |
| CYP2C9-inhibitor: | 0.092 | CYP2C9-substrate: | 0.777 |
| CYP2D6-inhibitor: | 0.084 | CYP2D6-substrate: | 0.278 |
| CYP3A4-inhibitor: | 0.296 | CYP3A4-substrate: | 0.666 |
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ADMET: Excretion
| Clearance (CL): | 7.001 | Half-life (T1/2): | 0.125 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.264 |
| Drug-inuced Liver Injury (DILI): | 0.24 | AMES Toxicity: | 0.047 |
| Rat Oral Acute Toxicity: | 0.758 | Maximum Recommended Daily Dose: | 0.902 |
| Skin Sensitization: | 0.359 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.036 |
| Respiratory Toxicity: | 0.186 |
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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 | ||
| ENC000943 |  |
0.678 | D0W5LS |  |
0.270 | ||
| ENC003489 |  |
0.633 | D02CJX |  |
0.255 | ||
| ENC002182 |  |
0.581 | D0Y7LD |  |
0.250 | ||
| ENC004572 |  |
0.581 | D0V2JK |  |
0.248 | ||
| ENC003638 |  |
0.580 | D0X4RS |  |
0.239 | ||
| ENC004571 |  |
0.578 | D08IWD |  |
0.239 | ||
| ENC003011 |  |
0.528 | D07BSQ |  |
0.238 | ||
| ENC004251 |  |
0.523 | D0F1UL |  |
0.238 | ||
| ENC001862 |  |
0.523 | D0T7ZQ |  |
0.237 | ||
| ENC002674 |  |
0.520 | D02IQY |  |
0.234 | ||