NPs Basic Information
|
Name |
Cochlione B
|
| Molecular Formula | C11H14O5 | |
| IUPAC Name* |
2,3-dihydroxy-6,6-dimethyl-2,3,5,7b-tetrahydro-1aH-oxireno[2,3-h]chromen-4-one
|
|
| SMILES |
CC1(C)CC(=O)C2=C(O1)C1OC1C(O)C2O
|
|
| InChI |
InChI=1S/C11H14O5/c1-11(2)3-4(12)5-6(13)7(14)9-10(15-9)8(5)16-11/h6-7,9-10,13-14H,3H2,1-2H3/t6-,7+,9-,10+/m0/s1
|
|
| InChIKey |
GKJAPTNXKYORRM-WPYKOPORSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 226.23 | ALogp: | -0.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.566 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.806 | MDCK Permeability: | 0.00015171 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.094 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.933 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.684 | Plasma Protein Binding (PPB): | 48.00% |
| Volume Distribution (VD): | 0.622 | Fu: | 61.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.089 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.694 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.096 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.172 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.199 |
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ADMET: Excretion
| Clearance (CL): | 3.606 | Half-life (T1/2): | 0.227 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.253 |
| Drug-inuced Liver Injury (DILI): | 0.793 | AMES Toxicity: | 0.249 |
| Rat Oral Acute Toxicity: | 0.601 | Maximum Recommended Daily Dose: | 0.197 |
| Skin Sensitization: | 0.101 | Carcinogencity: | 0.565 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.782 |
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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 | ||
| ENC004147 |  |
0.712 | D03KXY |  |
0.239 | ||
| ENC002505 |  |
0.384 | D04VIS |  |
0.220 | ||
| ENC002617 |  |
0.375 | D02PCR |  |
0.211 | ||
| ENC002614 |  |
0.352 | D0A2AJ |  |
0.208 | ||
| ENC003273 |  |
0.352 | D0G6AB |  |
0.207 | ||
| ENC003178 |  |
0.333 | D0R2KF |  |
0.205 | ||
| ENC004323 |  |
0.329 | D0S7DV |  |
0.203 | ||
| ENC001986 |  |
0.324 | D0CL9S |  |
0.203 | ||
| ENC002616 |  |
0.311 | D0Y7DP |  |
0.203 | ||
| ENC004338 |  |
0.304 | D07XSN |  |
0.203 | ||