NPs Basic Information
|
Name |
Cochlioquinone H
|
| Molecular Formula | C28H38O6 | |
| IUPAC Name* |
3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-(4-methyl-3-oxohexan-2-yl)-1,2,3,4a,5,6-hexahydropyrano[3,2-a]xanthene-8,11-dione
|
|
| SMILES |
CCC(C)C(=O)C(C)C1=CC(=O)C2=C(OC3(C)CCC4OC(C(C)(C)O)CCC4(C)C3=C2)C1=O
|
|
| InChI |
InChI=1S/C28H38O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h13-16,21-22,32H,8-12H2,1-7H3/t15-,16-,21+,22+,27+,28+/m0/s1
|
|
| InChIKey |
UBVLKZBLKDXYHG-XSHMPTPBSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 470.61 | ALogp: | 4.4 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 34 | QED Weighted: | 0.574 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.694 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0.232 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.012 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.079 | Plasma Protein Binding (PPB): | 96.80% |
| Volume Distribution (VD): | 1.166 | Fu: | 4.05% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.217 | CYP1A2-substrate: | 0.835 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.682 |
| CYP2C9-inhibitor: | 0.198 | CYP2C9-substrate: | 0.202 |
| CYP2D6-inhibitor: | 0.626 | CYP2D6-substrate: | 0.153 |
| CYP3A4-inhibitor: | 0.354 | CYP3A4-substrate: | 0.397 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.499 | Half-life (T1/2): | 0.342 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.093 | Human Hepatotoxicity (H-HT): | 0.18 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.034 |
| Rat Oral Acute Toxicity: | 0.177 | Maximum Recommended Daily Dose: | 0.895 |
| Skin Sensitization: | 0.861 | Carcinogencity: | 0.131 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.075 |
| Respiratory Toxicity: | 0.921 |
——————————————————————————————————————————
*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 | ||
| ENC003638 |  |
0.670 | D01CKY |  |
0.250 | ||
| ENC002674 |  |
0.658 | D0W5LS |  |
0.245 | ||
| ENC003007 |  |
0.600 | D04GJN |  |
0.242 | ||
| ENC003489 |  |
0.532 | D04ATM |  |
0.240 | ||
| ENC003006 |  |
0.521 | D0IX6I |  |
0.237 | ||
| ENC003011 |  |
0.517 | D02IQY |  |
0.235 | ||
| ENC000943 |  |
0.512 | D0F2AK |  |
0.234 | ||
| ENC004572 |  |
0.473 | D0X4RS |  |
0.232 | ||
| ENC002182 |  |
0.473 | D0L7AS |  |
0.231 | ||
| ENC004573 |  |
0.469 | D0G8BV |  |
0.230 | ||