NPs Basic Information
|
Name |
bialternacin A
|
| Molecular Formula | C30H25NO10 | |
| IUPAC Name* |
2-(7a,9-dihydroxy-2-methoxy-6a,11-dimethyl-8-oxo-7H-isochromeno[4,3-b]phenoxazin-10-yl)-6-hydroxy-4-methoxybenzoicacid
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|
| SMILES |
COc1cc(O)c2c(c1)C1=CC3=Nc4cc(C)c(-c5cc(OC)cc(O)c5C(=O)O)cc4OC3(O)CC1(C)OC2=O
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|
| InChI |
InChI=1S/C30H25NO10/c1-13-5-20-23(10-16(13)17-6-14(38-3)8-21(32)25(17)27(34)35)40-30(37)12-29(2)19(11-24(30)31-20)18-7-15(39-4)9-22(33)26(18)28(36)41-29/h5-11,32-33,37H,12H2,1-4H3,(H,34,35)/t29-,30+/m1/s1
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| InChIKey |
NKUIFLLZJKUXOD-IHLOFXLRSA-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: | 559.53 | ALogp: | 4.4 |
| HBD: | 4 | HBA: | 10 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 164.3 | Aromatic Rings: | 6 |
| Heavy Atoms: | 41 | QED Weighted: | 0.323 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.728 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0.053 | Pgp-substrate: | 0.228 |
| Human Intestinal Absorption (HIA): | 0.692 | 20% Bioavailability (F20%): | 0.198 |
| 30% Bioavailability (F30%): | 0.886 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.003 | Plasma Protein Binding (PPB): | 90.95% |
| Volume Distribution (VD): | 0.491 | Fu: | 4.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.123 | CYP1A2-substrate: | 0.933 |
| CYP2C19-inhibitor: | 0.05 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.348 | CYP2C9-substrate: | 0.127 |
| CYP2D6-inhibitor: | 0.142 | CYP2D6-substrate: | 0.19 |
| CYP3A4-inhibitor: | 0.321 | CYP3A4-substrate: | 0.125 |
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ADMET: Excretion
| Clearance (CL): | 2.538 | Half-life (T1/2): | 0.318 |
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ADMET: Toxicity
| hERG Blockers: | 0.168 | Human Hepatotoxicity (H-HT): | 0.795 |
| Drug-inuced Liver Injury (DILI): | 0.99 | AMES Toxicity: | 0.46 |
| Rat Oral Acute Toxicity: | 0.342 | Maximum Recommended Daily Dose: | 0.917 |
| Skin Sensitization: | 0.051 | Carcinogencity: | 0.899 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.79 |
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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 | ||
| ENC005427 |  |
0.527 | D0B0AX |  |
0.245 | ||
| ENC005424 |  |
0.510 | D07MGA |  |
0.243 | ||
| ENC005426 |  |
0.464 | D0AZ8C |  |
0.241 | ||
| ENC005425 |  |
0.452 | D06GCK |  |
0.238 | ||
| ENC005428 |  |
0.446 | D04ITO |  |
0.225 | ||
| ENC005112 |  |
0.445 | D0FX2Q |  |
0.224 | ||
| ENC001896 |  |
0.420 | D05HSC |  |
0.223 | ||
| ENC004132 |  |
0.398 | D03RTK |  |
0.222 | ||
| ENC006073 |  |
0.387 | D0W7JZ |  |
0.222 | ||
| ENC004059 |  |
0.383 | D01XWG |  |
0.213 | ||