NPs Basic Information
|
Name |
bialternacin C
|
| Molecular Formula | C30H26O12 | |
| IUPAC Name* |
2-[2-[2-(2-carboxy-3-hydroxy-5-methoxyphenyl)-5,6-dihydroxy-3-methylphenyl]-3,4-dihydroxy-6-methylphenyl]-6-hydroxy-4-methoxybenzoicacid
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|
| SMILES |
COc1cc(O)c(C(=O)O)c(-c2c(C)cc(O)c(O)c2-c2c(O)c(O)cc(C)c2-c2cc(OC)cc(O)c2C(=O)O)c1
|
|
| InChI |
InChI=1S/C30H26O12/c1-11-5-19(33)27(35)25(21(11)15-7-13(41-3)9-17(31)23(15)29(37)38)26-22(12(2)6-20(34)28(26)36)16-8-14(42-4)10-18(32)24(16)30(39)40/h5-10,31-36H,1-4H3,(H,37,38)(H,39,40)
|
|
| InChIKey |
GVOFOMZTXCKMQG-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: | 578.53 | ALogp: | 5.0 |
| HBD: | 8 | HBA: | 10 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 214.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 42 | QED Weighted: | 0.131 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.469 | MDCK Permeability: | 0.00000404 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.954 | 20% Bioavailability (F20%): | 0.207 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 98.02% |
| Volume Distribution (VD): | 0.366 | Fu: | 2.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.09 | CYP1A2-substrate: | 0.659 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.031 |
| CYP2C9-inhibitor: | 0.346 | CYP2C9-substrate: | 0.036 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.096 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.014 |
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ADMET: Excretion
| Clearance (CL): | 1.985 | Half-life (T1/2): | 0.84 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.416 |
| Drug-inuced Liver Injury (DILI): | 0.998 | AMES Toxicity: | 0.042 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.22 |
| Skin Sensitization: | 0.023 | Carcinogencity: | 0.005 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.056 |
| Respiratory Toxicity: | 0.35 |
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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 | ||
| ENC005426 |  |
0.756 | D0B0AX |  |
0.239 | ||
| ENC005112 |  |
0.702 | D0K8KX |  |
0.237 | ||
| ENC005427 |  |
0.630 | D09LBS |  |
0.237 | ||
| ENC005424 |  |
0.524 | D0Z2LG |  |
0.237 | ||
| ENC002867 |  |
0.480 | D06GCK |  |
0.231 | ||
| ENC005646 |  |
0.456 | D00KRE |  |
0.229 | ||
| ENC005423 |  |
0.452 | D0WY9N |  |
0.227 | ||
| ENC001896 |  |
0.424 | D04AIT |  |
0.223 | ||
| ENC005645 |  |
0.421 | D00PEH |  |
0.222 | ||
| ENC004390 |  |
0.413 | D08PCE |  |
0.219 | ||