NPs Basic Information
|
Name |
bialternacin F
|
| Molecular Formula | C30H22O12 | |
| IUPAC Name* |
1-(3,7-dihydroxy-9-methoxy-4a-methyl-2,6-dioxobenzo[c]chromen-1-yl)-3,7-dihydroxy-9-methoxy-4a-methylbenzo[c]chromene-2,6-dione
|
|
| SMILES |
COc1cc(O)c2c(c1)C1=C(C3=C4c5cc(OC)cc(O)c5C(=O)OC4(C)C=C(O)C3=O)C(=O)C(O)=CC1(C)OC2=O
|
|
| InChI |
InChI=1S/C30H22O12/c1-29-9-17(33)25(35)21(23(29)13-5-11(39-3)7-15(31)19(13)27(37)41-29)22-24-14-6-12(40-4)8-16(32)20(14)28(38)42-30(24,2)10-18(34)26(22)36/h5-10,31-34H,1-4H3/t29-,30+
|
|
| InChIKey |
SMEJZLNWXRNACQ-RNPORBBMSA-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: | 574.49 | ALogp: | 3.2 |
| HBD: | 4 | HBA: | 12 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 186.1 | Aromatic Rings: | 6 |
| Heavy Atoms: | 42 | QED Weighted: | 0.387 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.073 | MDCK Permeability: | 0.00005510 |
| Pgp-inhibitor: | 0.488 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.719 | 20% Bioavailability (F20%): | 0.911 |
| 30% Bioavailability (F30%): | 0.95 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 82.01% |
| Volume Distribution (VD): | 0.371 | Fu: | 7.38% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.903 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.768 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.792 | CYP2C9-substrate: | 0.368 |
| CYP2D6-inhibitor: | 0.739 | CYP2D6-substrate: | 0.08 |
| CYP3A4-inhibitor: | 0.912 | CYP3A4-substrate: | 0.084 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.947 | Half-life (T1/2): | 0.037 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.192 |
| Drug-inuced Liver Injury (DILI): | 0.969 | AMES Toxicity: | 0.237 |
| Rat Oral Acute Toxicity: | 0.227 | Maximum Recommended Daily Dose: | 0.886 |
| Skin Sensitization: | 0.098 | Carcinogencity: | 0.011 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.086 |
| Respiratory Toxicity: | 0.013 |
——————————————————————————————————————————
*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 | ||
| ENC005427 |  |
0.633 | D06GCK |  |
0.236 | ||
| ENC005424 |  |
0.458 | D0AZ8C |  |
0.233 | ||
| ENC005423 |  |
0.446 | D07MGA |  |
0.232 | ||
| ENC004265 |  |
0.443 | D04AIT |  |
0.229 | ||
| ENC002837 |  |
0.443 | D0FX2Q |  |
0.223 | ||
| ENC003207 |  |
0.439 | D0B0AX |  |
0.220 | ||
| ENC004266 |  |
0.416 | D01XWG |  |
0.219 | ||
| ENC005426 |  |
0.406 | D0K8KX |  |
0.217 | ||
| ENC005425 |  |
0.395 | D0N1FS |  |
0.214 | ||
| ENC005223 |  |
0.393 | D0Z2LG |  |
0.214 | ||