NPs Basic Information
|
Name |
digriseophene A
|
| Molecular Formula | C32H30O12 | |
| IUPAC Name* |
[3-[[2,4-dihydroxy-3-(4-hydroxy-2-methoxy-6-methylbenzoyl)-6-methoxyphenyl]methyl]-2,6-dihydroxy-4-methoxyphenyl]-(2,4-dihydroxy-6-methylphenyl)methanone
|
|
| SMILES |
COc1cc(O)c(C(=O)c2c(C)cc(O)cc2O)c(O)c1Cc1c(OC)cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c1O
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|
| InChI |
InChI=1S/C32H30O12/c1-13-6-15(33)8-19(35)25(13)31(40)27-20(36)11-22(42-3)17(29(27)38)10-18-23(43-4)12-21(37)28(30(18)39)32(41)26-14(2)7-16(34)9-24(26)44-5/h6-9,11-12,33-39H,10H2,1-5H3
|
|
| InChIKey |
UZHMZYZJPYDBIO-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| 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: | 606.58 | ALogp: | 4.3 |
| HBD: | 7 | HBA: | 12 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 203.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 44 | QED Weighted: | 0.128 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.38 | MDCK Permeability: | 0.00000532 |
| Pgp-inhibitor: | 0.512 | Pgp-substrate: | 0.027 |
| Human Intestinal Absorption (HIA): | 0.833 | 20% Bioavailability (F20%): | 0.941 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 98.91% |
| Volume Distribution (VD): | 0.23 | Fu: | 4.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.431 | CYP1A2-substrate: | 0.943 |
| CYP2C19-inhibitor: | 0.089 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.567 | CYP2C9-substrate: | 0.679 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.269 |
| CYP3A4-inhibitor: | 0.221 | CYP3A4-substrate: | 0.151 |
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ADMET: Excretion
| Clearance (CL): | 12.511 | Half-life (T1/2): | 0.472 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.03 |
| Drug-inuced Liver Injury (DILI): | 0.976 | AMES Toxicity: | 0.265 |
| Rat Oral Acute Toxicity: | 0.052 | Maximum Recommended Daily Dose: | 0.952 |
| Skin Sensitization: | 0.923 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.905 |
| Respiratory Toxicity: | 0.039 |
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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 | ||
| ENC005645 |  |
0.657 | D06GCK |  |
0.281 | ||
| ENC005425 |  |
0.456 | D0K8KX |  |
0.254 | ||
| ENC002470 |  |
0.444 | D0NJ3V |  |
0.252 | ||
| ENC005938 |  |
0.433 | D0WY9N |  |
0.248 | ||
| ENC003758 |  |
0.431 | D0AZ8C |  |
0.241 | ||
| ENC002461 |  |
0.427 | D04AIT |  |
0.239 | ||
| ENC005426 |  |
0.414 | D07MGA |  |
0.234 | ||
| ENC005978 |  |
0.402 | D09DHY |  |
0.230 | ||
| ENC002468 |  |
0.402 | D0W7JZ |  |
0.229 | ||
| ENC005112 |  |
0.396 | D03RTK |  |
0.228 | ||