NPs Basic Information
|
Name |
Vaccinol P
|
| Molecular Formula | C17H24O5 | |
| IUPAC Name* |
(2R,3S)-1-[(1R)-4-hydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol
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|
| SMILES |
C[C@@H]([C@@H](C[C@@H]1C2=C(C=CC(=C2CO1)O)C/C=C(\C)/CO)O)O
|
|
| InChI |
InChI=1S/C17H24O5/c1-10(8-18)3-4-12-5-6-14(20)13-9-22-16(17(12)13)7-15(21)11(2)19/h3,5-6,11,15-16,18-21H,4,7-9H2,1-2H3/b10-3+/t11-,15+,16+/m0/s1
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|
| InChIKey |
YQUYMSREFQCZEC-HMWHCXLWSA-N
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|
| Synonyms |
Vaccinol P
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|
| CAS | NA | |
| PubChem CID | 156581475 | |
| 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: | 308.4 | ALogp: | 1.0 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.604 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.08 | MDCK Permeability: | 0.00000374 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.852 |
| Human Intestinal Absorption (HIA): | 0.214 | 20% Bioavailability (F20%): | 0.082 |
| 30% Bioavailability (F30%): | 0.839 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.084 | Plasma Protein Binding (PPB): | 60.58% |
| Volume Distribution (VD): | 1.516 | Fu: | 36.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.091 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.465 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.582 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.521 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.145 |
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ADMET: Excretion
| Clearance (CL): | 5.382 | Half-life (T1/2): | 0.889 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.77 |
| Drug-inuced Liver Injury (DILI): | 0.105 | AMES Toxicity: | 0.764 |
| Rat Oral Acute Toxicity: | 0.228 | Maximum Recommended Daily Dose: | 0.957 |
| Skin Sensitization: | 0.923 | Carcinogencity: | 0.104 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.404 |
| Respiratory Toxicity: | 0.56 |
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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 | ||
| ENC004307 |  |
0.800 | D0K5CB |  |
0.250 | ||
| ENC004306 |  |
0.590 | D0I8FI |  |
0.250 | ||
| ENC005353 |  |
0.545 | D02ZJI |  |
0.250 | ||
| ENC004304 |  |
0.538 | D0SS4P |  |
0.235 | ||
| ENC002190 |  |
0.377 | D08HUC |  |
0.235 | ||
| ENC004302 |  |
0.355 | D0U3YB |  |
0.224 | ||
| ENC006003 |  |
0.333 | D0I3RO |  |
0.222 | ||
| ENC004349 |  |
0.321 | D04PHC |  |
0.218 | ||
| ENC004301 |  |
0.321 | D02FCQ |  |
0.217 | ||
| ENC003327 |  |
0.319 | D07MOX |  |
0.211 | ||