NPs Basic Information
|
Name |
Xanalteric acid I
|
| Molecular Formula | C20H12O7 | |
| IUPAC Name* |
3,7,14-trihydroxy-16-oxo-5-oxapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2(20),6,8,10,12,14,17-octaene-4-carboxylic acid
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|
| SMILES |
C1=CC(=C2C(=O)C=CC3=C2C1=C4C=CC(=C5C4=C3C(C(O5)C(=O)O)O)O)O
|
|
| InChI |
InChI=1S/C20H12O7/c21-10-4-1-7-8-2-6-12(23)18-15(8)14(17(24)19(27-18)20(25)26)9-3-5-11(22)16(10)13(7)9/h1-6,17,19,21,23-24H,(H,25,26)
|
|
| InChIKey |
SRAOLIZIJYDHTE-UHFFFAOYSA-N
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|
| Synonyms |
XANALTERIC ACID I
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|
| CAS | NA | |
| PubChem CID | 44605530 | |
| ChEMBL ID | CHEMBL1082048 |
*Note: the IUPAC Name was collected from PubChem.
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: | 364.3 | ALogp: | 3.3 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 124.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 27 | QED Weighted: | 0.489 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.063 | MDCK Permeability: | 0.00000504 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.938 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 92.59% |
| Volume Distribution (VD): | 0.43 | Fu: | 11.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.935 | CYP1A2-substrate: | 0.074 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.048 |
| CYP2C9-inhibitor: | 0.417 | CYP2C9-substrate: | 0.903 |
| CYP2D6-inhibitor: | 0.24 | CYP2D6-substrate: | 0.145 |
| CYP3A4-inhibitor: | 0.056 | CYP3A4-substrate: | 0.012 |
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ADMET: Excretion
| Clearance (CL): | 1.178 | Half-life (T1/2): | 0.879 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.161 |
| Drug-inuced Liver Injury (DILI): | 0.992 | AMES Toxicity: | 0.584 |
| Rat Oral Acute Toxicity: | 0.116 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.907 | Carcinogencity: | 0.131 |
| Eye Corrosion: | 0.398 | Eye Irritation: | 0.942 |
| Respiratory Toxicity: | 0.309 |
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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 | ||
| ENC006125 |  |
1.000 | D00KRE |  |
0.298 | ||
| ENC002659 |  |
0.648 | D04AIT |  |
0.291 | ||
| ENC000881 |  |
0.400 | D0AZ8C |  |
0.291 | ||
| ENC005715 |  |
0.388 | D0K8KX |  |
0.286 | ||
| ENC000883 |  |
0.383 | D0R9WP |  |
0.272 | ||
| ENC005535 |  |
0.337 | D07MGA |  |
0.259 | ||
| ENC003893 |  |
0.336 | D02TJS |  |
0.259 | ||
| ENC000835 |  |
0.336 | D07JHH |  |
0.258 | ||
| ENC000987 |  |
0.336 | D08LFZ |  |
0.253 | ||
| ENC005474 |  |
0.336 | D0H1AR |  |
0.252 | ||