NPs Basic Information
|
Name |
bialternacin B
|
| Molecular Formula | C30H22O11 | |
| IUPAC Name* |
2-(4,4'-dihydroxy-6-methoxy-2',8'-dimethyl-3,6'-dioxospiro[2-benzofuran-1,9'-dibenzofuran]-1'-yl)-6-hydroxy-4-methoxybenzoicacid
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| SMILES |
COc1cc(O)c(C(=O)O)c(-c2c(C)cc(O)c3oc4c(c23)C2(OC(=O)c3c(O)cc(OC)cc32)C(C)=CC4=O)c1
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| InChI |
InChI=1S/C30H22O11/c1-11-5-19(33)26-24(21(11)15-7-13(38-3)9-17(31)22(15)28(35)36)25-27(40-26)20(34)6-12(2)30(25)16-8-14(39-4)10-18(32)23(16)29(37)41-30/h5-10,31-33H,1-4H3,(H,35,36)/t30-/m0/s1
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| InChIKey |
NANKZARTAHBXBR-PMERELPUSA-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: | 558.5 | ALogp: | 4.8 |
| HBD: | 4 | HBA: | 10 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 173.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 41 | QED Weighted: | 0.242 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.89 | MDCK Permeability: | 0.00000781 |
| Pgp-inhibitor: | 0.029 | Pgp-substrate: | 0.349 |
| Human Intestinal Absorption (HIA): | 0.591 | 20% Bioavailability (F20%): | 0.075 |
| 30% Bioavailability (F30%): | 0.951 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 88.56% |
| Volume Distribution (VD): | 0.516 | Fu: | 10.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.166 | CYP1A2-substrate: | 0.885 |
| CYP2C19-inhibitor: | 0.108 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.614 | CYP2C9-substrate: | 0.265 |
| CYP2D6-inhibitor: | 0.045 | CYP2D6-substrate: | 0.139 |
| CYP3A4-inhibitor: | 0.154 | CYP3A4-substrate: | 0.118 |
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ADMET: Excretion
| Clearance (CL): | 1.468 | Half-life (T1/2): | 0.621 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.737 |
| Drug-inuced Liver Injury (DILI): | 0.995 | AMES Toxicity: | 0.722 |
| Rat Oral Acute Toxicity: | 0.152 | Maximum Recommended Daily Dose: | 0.968 |
| Skin Sensitization: | 0.276 | Carcinogencity: | 0.391 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.483 |
| Respiratory Toxicity: | 0.328 |
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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 |  |
0.607 | D06GCK |  |
0.257 | ||
| ENC005426 |  |
0.604 | D04AIT |  |
0.250 | ||
| ENC005112 |  |
0.549 | D0FX2Q |  |
0.250 | ||
| ENC005425 |  |
0.524 | D0K8KX |  |
0.246 | ||
| ENC005423 |  |
0.510 | D0B0AX |  |
0.239 | ||
| ENC005428 |  |
0.458 | D07MGA |  |
0.236 | ||
| ENC002867 |  |
0.414 | D0AZ8C |  |
0.235 | ||
| ENC001896 |  |
0.412 | D03RTK |  |
0.235 | ||
| ENC005173 |  |
0.401 | D04ITO |  |
0.231 | ||
| ENC003592 |  |
0.398 | D06NSS |  |
0.225 | ||