NPs Basic Information
|
Name |
griseophenexanthone A
|
| Molecular Formula | C31H26O11 | |
| IUPAC Name* |
1,6-dihydroxy-3-methoxy-8-methyl-4-[[2,4,6-trihydroxy-3-(4-hydroxy-2-methoxy-6-methylbenzoyl)phenyl]methyl]xanthen-9-one
|
|
| SMILES |
COc1cc(O)cc(C)c1C(=O)c1c(O)cc(O)c(Cc2c(OC)cc(O)c3c(=O)c4c(C)cc(O)cc4oc23)c1O
|
|
| InChI |
InChI=1S/C31H26O11/c1-12-5-14(32)7-22(41-4)24(12)29(38)26-19(35)10-18(34)16(28(26)37)9-17-21(40-3)11-20(36)27-30(39)25-13(2)6-15(33)8-23(25)42-31(17)27/h5-8,10-11,32-37H,9H2,1-4H3
|
|
| InChIKey |
VUMKLYOQBMZYKB-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 574.54 | ALogp: | 4.6 |
| HBD: | 6 | HBA: | 11 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 187.1 | Aromatic Rings: | 5 |
| Heavy Atoms: | 42 | QED Weighted: | 0.117 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.051 | MDCK Permeability: | 0.00000454 |
| Pgp-inhibitor: | 0.314 | Pgp-substrate: | 0.074 |
| Human Intestinal Absorption (HIA): | 0.844 | 20% Bioavailability (F20%): | 0.32 |
| 30% Bioavailability (F30%): | 0.996 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 93.65% |
| Volume Distribution (VD): | 0.415 | Fu: | 8.89% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.458 | CYP1A2-substrate: | 0.956 |
| CYP2C19-inhibitor: | 0.166 | CYP2C19-substrate: | 0.048 |
| CYP2C9-inhibitor: | 0.665 | CYP2C9-substrate: | 0.863 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.271 |
| CYP3A4-inhibitor: | 0.119 | CYP3A4-substrate: | 0.104 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.693 | Half-life (T1/2): | 0.675 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.107 |
| Drug-inuced Liver Injury (DILI): | 0.98 | AMES Toxicity: | 0.332 |
| Rat Oral Acute Toxicity: | 0.105 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.882 | Carcinogencity: | 0.017 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.897 |
| Respiratory Toxicity: | 0.043 |
——————————————————————————————————————————
*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 | ||
| ENC005646 |  |
0.657 | D0K8KX |  |
0.338 | ||
| ENC005112 |  |
0.471 | D06GCK |  |
0.317 | ||
| ENC004390 |  |
0.464 | D04AIT |  |
0.313 | ||
| ENC002470 |  |
0.458 | D0AZ8C |  |
0.254 | ||
| ENC005426 |  |
0.442 | D07MGA |  |
0.250 | ||
| ENC003400 |  |
0.435 | D0FX2Q |  |
0.235 | ||
| ENC002461 |  |
0.430 | D03RTK |  |
0.233 | ||
| ENC005649 |  |
0.425 | D0WY9N |  |
0.232 | ||
| ENC005425 |  |
0.421 | D05HSC |  |
0.228 | ||
| ENC002867 |  |
0.409 | D0W7JZ |  |
0.228 | ||