NPs Basic Information
|
Name |
6-O-methylaverufin
|
| Molecular Formula | C21H18O7 | |
| IUPAC Name* |
3,7-dihydroxy-9-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
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|
| SMILES |
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)C1CCCC(C)(O3)O1
|
|
| InChI |
InChI=1S/C21H18O7/c1-21-5-3-4-13(27-21)17-14(28-21)8-11-16(20(17)25)19(24)15-10(18(11)23)6-9(26-2)7-12(15)22/h6-8,13,22,25H,3-5H2,1-2H3/t13-,21+/m1/s1
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|
| InChIKey |
DOWMCBYOVCRBEK-ASSNKEHSSA-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: | 382.37 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 28 | QED Weighted: | 0.656 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.229 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.132 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 95.27% |
| Volume Distribution (VD): | 0.523 | Fu: | 12.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.865 | CYP1A2-substrate: | 0.738 |
| CYP2C19-inhibitor: | 0.086 | CYP2C19-substrate: | 0.077 |
| CYP2C9-inhibitor: | 0.537 | CYP2C9-substrate: | 0.76 |
| CYP2D6-inhibitor: | 0.384 | CYP2D6-substrate: | 0.4 |
| CYP3A4-inhibitor: | 0.128 | CYP3A4-substrate: | 0.11 |
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ADMET: Excretion
| Clearance (CL): | 7.133 | Half-life (T1/2): | 0.477 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.486 |
| Drug-inuced Liver Injury (DILI): | 0.965 | AMES Toxicity: | 0.656 |
| Rat Oral Acute Toxicity: | 0.07 | Maximum Recommended Daily Dose: | 0.734 |
| Skin Sensitization: | 0.863 | Carcinogencity: | 0.793 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.172 |
| Respiratory Toxicity: | 0.644 |
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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 | ||
| ENC002273 |  |
0.828 | D01XWG |  |
0.302 | ||
| ENC001429 |  |
0.821 | D07MGA |  |
0.299 | ||
| ENC002439 |  |
0.660 | D0C9XJ |  |
0.296 | ||
| ENC003182 |  |
0.628 | D07VLY |  |
0.296 | ||
| ENC005076 |  |
0.611 | D0T8EH |  |
0.285 | ||
| ENC003228 |  |
0.606 | D01XDL |  |
0.285 | ||
| ENC000966 |  |
0.575 | D01UBX |  |
0.267 | ||
| ENC005542 |  |
0.573 | D0N1FS |  |
0.258 | ||
| ENC002434 |  |
0.556 | D0T5XN |  |
0.258 | ||
| ENC005543 |  |
0.556 | D06GCK |  |
0.256 | ||