NPs Basic Information
|
Name |
Graphostrin B
|
| Molecular Formula | C12H16O5 | |
| IUPAC Name* |
(4R,5S)-1-(2,4-dihydroxyphenyl)-4,5-dihydroxyhexan-1-one
|
|
| SMILES |
C[C@@H]([C@@H](CCC(=O)C1=C(C=C(C=C1)O)O)O)O
|
|
| InChI |
InChI=1S/C12H16O5/c1-7(13)10(15)4-5-11(16)9-3-2-8(14)6-12(9)17/h2-3,6-7,10,13-15,17H,4-5H2,1H3/t7-,10+/m0/s1
|
|
| InChIKey |
ZMNGSXUKJPQMSL-OIBJUYFYSA-N
|
|
| Synonyms |
Graphostrin B
|
|
| CAS | NA | |
| PubChem CID | 146684230 | |
| 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: | 0.9 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.58 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.936 | MDCK Permeability: | 0.00000454 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.454 |
| Human Intestinal Absorption (HIA): | 0.065 | 20% Bioavailability (F20%): | 0.537 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.242 | Plasma Protein Binding (PPB): | 48.51% |
| Volume Distribution (VD): | 1.122 | Fu: | 53.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.311 | CYP1A2-substrate: | 0.114 |
| CYP2C19-inhibitor: | 0.056 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.872 |
| CYP2D6-inhibitor: | 0.051 | CYP2D6-substrate: | 0.448 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.112 |
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ADMET: Excretion
| Clearance (CL): | 13.524 | Half-life (T1/2): | 0.895 |
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ADMET: Toxicity
| hERG Blockers: | 0.051 | Human Hepatotoxicity (H-HT): | 0.066 |
| Drug-inuced Liver Injury (DILI): | 0.298 | AMES Toxicity: | 0.401 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.434 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.489 |
| Respiratory Toxicity: | 0.145 |
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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 | ||
| ENC005697 |  |
0.643 | D0I3RO |  |
0.355 | ||
| ENC002464 |  |
0.519 | D01WJL |  |
0.345 | ||
| ENC000069 |  |
0.510 | D0YF3X |  |
0.328 | ||
| ENC004302 |  |
0.443 | D0I8FI |  |
0.328 | ||
| ENC004301 |  |
0.443 | D08HVR |  |
0.323 | ||
| ENC003828 |  |
0.441 | D0S2BT |  |
0.316 | ||
| ENC000344 |  |
0.423 | D0BA6T |  |
0.313 | ||
| ENC000097 |  |
0.423 | D04PHC |  |
0.311 | ||
| ENC004624 |  |
0.410 | D0U0OT |  |
0.308 | ||
| ENC005996 |  |
0.406 | D04EYC |  |
0.305 | ||