NPs Basic Information
|
Name |
(3R, 4aR, 5S, 6R)-6-hydroxy-5methylramulosin
|
| Molecular Formula | C11H16O4 | |
| IUPAC Name* |
6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
|
|
| SMILES |
CC1CC2C(=C(O)CC(O)C2C)C(=O)O1
|
|
| InChI |
InChI=1S/C11H16O4/c1-5-3-7-6(2)8(12)4-9(13)10(7)11(14)15-5/h5-8,12-13H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
|
|
| InChIKey |
GEGLAKDBJQTGDZ-ULAWRXDQSA-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: | 212.24 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.599 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.585 | MDCK Permeability: | 0.00010967 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.019 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.911 | Plasma Protein Binding (PPB): | 16.47% |
| Volume Distribution (VD): | 1.074 | Fu: | 77.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.13 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.774 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.333 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.25 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.317 |
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ADMET: Excretion
| Clearance (CL): | 13.56 | Half-life (T1/2): | 0.543 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.297 |
| Drug-inuced Liver Injury (DILI): | 0.544 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.34 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.049 | Carcinogencity: | 0.131 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.168 |
| Respiratory Toxicity: | 0.034 |
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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 | ||
| ENC004916 |  |
0.739 | D0R2KF |  |
0.230 | ||
| ENC005043 |  |
0.625 | D0CL9S |  |
0.229 | ||
| ENC003402 |  |
0.500 | D0A2AJ |  |
0.216 | ||
| ENC004876 |  |
0.356 | D03KXY |  |
0.214 | ||
| ENC004875 |  |
0.356 | D0TS1Z |  |
0.211 | ||
| ENC004873 |  |
0.356 | D09PZO |  |
0.211 | ||
| ENC004874 |  |
0.356 | D04CSZ |  |
0.211 | ||
| ENC005663 |  |
0.333 | D0Z1FX |  |
0.207 | ||
| ENC002040 |  |
0.333 | D0WE3O |  |
0.205 | ||
| ENC004214 |  |
0.328 | D07AHW |  |
0.203 | ||