NPs Basic Information
|
Name |
5-methoxycochlione B
|
| Molecular Formula | C12H16O5 | |
| IUPAC Name* |
(1aS,2R,3S,7bS)-2-hydroxy-3-methoxy-6,6-dimethyl-2,3,5,7b-tetrahydro-1aH-oxireno[2,3-h]chromen-4-one
|
|
| SMILES |
CC1(CC(=O)C2=C(O1)[C@@H]3[C@@H](O3)[C@@H]([C@H]2OC)O)C
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|
| InChI |
InChI=1S/C12H16O5/c1-12(2)4-5(13)6-8(15-3)7(14)10-11(16-10)9(6)17-12/h7-8,10-11,14H,4H2,1-3H3/t7-,8+,10+,11-/m1/s1
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|
| InChIKey |
VHCLDFUKOVJFAN-YKDSUIRESA-N
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|
| Synonyms |
5-methoxycochlione B
|
|
| CAS | NA | |
| PubChem CID | 146684079 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 240.25 | ALogp: | -1.0 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.678 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.604 | MDCK Permeability: | 0.00005000 |
| Pgp-inhibitor: | 0.157 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.97 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.531 | Plasma Protein Binding (PPB): | 42.83% |
| Volume Distribution (VD): | 0.73 | Fu: | 68.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.043 | CYP1A2-substrate: | 0.331 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.766 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.035 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.186 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.256 |
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ADMET: Excretion
| Clearance (CL): | 7.76 | Half-life (T1/2): | 0.196 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.38 |
| Drug-inuced Liver Injury (DILI): | 0.856 | AMES Toxicity: | 0.286 |
| Rat Oral Acute Toxicity: | 0.739 | Maximum Recommended Daily Dose: | 0.078 |
| Skin Sensitization: | 0.232 | Carcinogencity: | 0.673 |
| Eye Corrosion: | 0.111 | Eye Irritation: | 0.288 |
| Respiratory Toxicity: | 0.971 |
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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 | ||
| ENC005845 |  |
0.712 | D0U4VT |  |
0.203 | ||
| ENC002505 |  |
0.368 | D0K7LU |  |
0.203 | ||
| ENC002617 |  |
0.360 | D0G6AB |  |
0.200 | ||
| ENC004323 |  |
0.333 | D0A2AJ |  |
0.200 | ||
| ENC002616 |  |
0.316 | D03KXY |  |
0.197 | ||
| ENC002614 |  |
0.303 | D0Q4SD |  |
0.193 | ||
| ENC003273 |  |
0.303 | D02PCR |  |
0.192 | ||
| ENC003339 |  |
0.288 | D0Q6NZ |  |
0.191 | ||
| ENC003343 |  |
0.288 | D04VIS |  |
0.188 | ||
| ENC005784 |  |
0.286 | D0S0NK |  |
0.186 | ||