NPs Basic Information
|
Name |
bialternacin D
|
| Molecular Formula | C30H24O11 | |
| IUPAC Name* |
2-[9-(2-carboxy-3-hydroxy-5-methoxyphenyl)-4,6-dihydroxy-2,8-dimethyldibenzofuran-1-yl]-6-hydroxy-4-methoxybenzoicacid
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|
| SMILES |
COc1cc(O)c(C(=O)O)c(-c2c(C)cc(O)c3oc4c(O)cc(C)c(-c5cc(OC)cc(O)c5C(=O)O)c4c23)c1
|
|
| InChI |
InChI=1S/C30H24O11/c1-11-5-19(33)27-25(21(11)15-7-13(39-3)9-17(31)23(15)29(35)36)26-22(12(2)6-20(34)28(26)41-27)16-8-14(40-4)10-18(32)24(16)30(37)38/h5-10,31-34H,1-4H3,(H,35,36)(H,37,38)
|
|
| InChIKey |
YOBLYHZSZXQVKY-UHFFFAOYSA-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: | 560.51 | ALogp: | 5.8 |
| HBD: | 6 | HBA: | 9 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 187.1 | Aromatic Rings: | 5 |
| Heavy Atoms: | 41 | QED Weighted: | 0.145 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.263 | MDCK Permeability: | 0.00000534 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.072 |
| Human Intestinal Absorption (HIA): | 0.839 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 90.40% |
| Volume Distribution (VD): | 0.482 | Fu: | 5.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.411 | CYP1A2-substrate: | 0.883 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.036 |
| CYP2C9-inhibitor: | 0.419 | CYP2C9-substrate: | 0.049 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.094 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.014 |
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ADMET: Excretion
| Clearance (CL): | 1.547 | Half-life (T1/2): | 0.725 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.795 |
| Drug-inuced Liver Injury (DILI): | 0.999 | AMES Toxicity: | 0.063 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.669 |
| Skin Sensitization: | 0.048 | Carcinogencity: | 0.014 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.339 |
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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 | ||
| ENC005425 |  |
0.756 | D04AIT |  |
0.252 | ||
| ENC005112 |  |
0.609 | D06GCK |  |
0.250 | ||
| ENC005424 |  |
0.604 | D0K8KX |  |
0.248 | ||
| ENC005427 |  |
0.577 | D0B0AX |  |
0.240 | ||
| ENC005423 |  |
0.464 | D00KRE |  |
0.230 | ||
| ENC002867 |  |
0.444 | D06NSS |  |
0.226 | ||
| ENC005645 |  |
0.442 | D0FX2Q |  |
0.226 | ||
| ENC001896 |  |
0.427 | D0AZ8C |  |
0.222 | ||
| ENC002472 |  |
0.421 | D09LBS |  |
0.222 | ||
| ENC005646 |  |
0.414 | D0Z2LG |  |
0.222 | ||