NPs Basic Information
|
Name |
Echinocidin B
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
(2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol
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|
| SMILES |
C[C@]12C[C@H]([C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)CO)O)O
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|
| InChI |
InChI=1S/C15H24O3/c1-13(2)5-9-4-10(8-16)15(18)12(17)7-14(15,3)11(9)6-13/h4,9,11-12,16-18H,5-8H2,1-3H3/t9-,11+,12-,14-,15+/m1/s1
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|
| InChIKey |
XEIBLVWXVKKEQP-IUBWNAFWSA-N
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|
| Synonyms |
Echinocidin B; 1,4,5-trihydroxy-Delta2,3-protoilludene
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|
| CAS | NA | |
| PubChem CID | 11414087 | |
| 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: | 252.35 | ALogp: | 1.6 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.626 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.684 | MDCK Permeability: | 0.00001440 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.044 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.929 | Plasma Protein Binding (PPB): | 60.07% |
| Volume Distribution (VD): | 1.039 | Fu: | 40.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.268 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.774 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.113 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.115 |
| CYP3A4-inhibitor: | 0.128 | CYP3A4-substrate: | 0.327 |
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ADMET: Excretion
| Clearance (CL): | 3.351 | Half-life (T1/2): | 0.534 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.236 |
| Drug-inuced Liver Injury (DILI): | 0.629 | AMES Toxicity: | 0.417 |
| Rat Oral Acute Toxicity: | 0.451 | Maximum Recommended Daily Dose: | 0.326 |
| Skin Sensitization: | 0.351 | Carcinogencity: | 0.741 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.817 |
| Respiratory Toxicity: | 0.821 |
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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 | ||
| ENC005895 |  |
0.633 | D0L2LS |  |
0.299 | ||
| ENC003224 |  |
0.418 | D07DVK |  |
0.295 | ||
| ENC004207 |  |
0.397 | D0CW1P |  |
0.295 | ||
| ENC001937 |  |
0.391 | D0IT2G |  |
0.295 | ||
| ENC005898 |  |
0.356 | D0R7JT |  |
0.287 | ||
| ENC004215 |  |
0.352 | D0C8HR |  |
0.283 | ||
| ENC004208 |  |
0.338 | D03BLF |  |
0.281 | ||
| ENC005896 |  |
0.329 | D08PIQ |  |
0.274 | ||
| ENC003913 |  |
0.324 | D0F1EX |  |
0.268 | ||
| ENC004836 |  |
0.324 | D03HYX |  |
0.268 | ||