NPs Basic Information
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Name |
Epiremisporine B
|
| Molecular Formula | C30H24O12 | |
| IUPAC Name* |
dimethyl (1S,12S,15S,27R)-8,14,23-trihydroxy-6,21-dimethyl-10,25-dioxo-3,13,18-trioxaheptacyclo[13.11.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),4,6,8,17(26),19,21,23-octaene-12,14-dicarboxylate
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| SMILES |
CC1=CC(=C2C(=C1)OC3=C(C2=O)[C@@H]4[C@@H]5[C@H](C3)C(O[C@@]5(C6=C4OC7=CC(=CC(=C7C6=O)O)C)C(=O)OC)(C(=O)OC)O)O
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| InChI |
InChI=1S/C30H24O12/c1-10-5-13(31)18-15(7-10)40-17-9-12-22-21(20(17)24(18)33)26-23(25(34)19-14(32)6-11(2)8-16(19)41-26)29(22,27(35)38-3)42-30(12,37)28(36)39-4/h5-8,12,21-22,31-32,37H,9H2,1-4H3/t12-,21+,22-,29-,30?/m0/s1
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| InChIKey |
RRGJMIUFDPLICY-JIBMBENZSA-N
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| Synonyms |
Epiremisporine B
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|
| CAS | NA | |
| PubChem CID | 139584953 | |
| 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: | 576.5 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 12 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 175.0 | Aromatic Rings: | 7 |
| Heavy Atoms: | 42 | QED Weighted: | 0.297 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.96 | MDCK Permeability: | 0.00002330 |
| Pgp-inhibitor: | 0.237 | Pgp-substrate: | 0.223 |
| Human Intestinal Absorption (HIA): | 0.453 | 20% Bioavailability (F20%): | 0.04 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.017 | Plasma Protein Binding (PPB): | 86.52% |
| Volume Distribution (VD): | 0.655 | Fu: | 8.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.051 | CYP1A2-substrate: | 0.993 |
| CYP2C19-inhibitor: | 0.455 | CYP2C19-substrate: | 0.831 |
| CYP2C9-inhibitor: | 0.841 | CYP2C9-substrate: | 0.092 |
| CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.227 |
| CYP3A4-inhibitor: | 0.461 | CYP3A4-substrate: | 0.926 |
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ADMET: Excretion
| Clearance (CL): | 0.842 | Half-life (T1/2): | 0.06 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.925 |
| Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.211 |
| Rat Oral Acute Toxicity: | 0.995 | Maximum Recommended Daily Dose: | 0.778 |
| Skin Sensitization: | 0.05 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.029 |
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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 | ||
 |
D06GCK |  |
0.243 | ||||
|
D0K8KX |  |
0.241 | ||||
|
D0FX2Q |  |
0.240 | ||||
|
D03RTK |  |
0.237 | ||||
|
D0Q0PR |  |
0.232 | ||||
|
D06NSS |  |
0.228 | ||||
|
D0G7IY |  |
0.228 | ||||
|
D04AIT |  |
0.227 | ||||
|
D0R6RC |  |
0.226 | ||||
|
D01XWG |  |
0.225 | ||||