NPs Basic Information
|
Name |
xanalteric acid II
|
| Molecular Formula | C20H12O7 | |
| IUPAC Name* |
4,7,14-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 |
C1C2=C3C(=C4C=CC(=C5C4=C2C=CC5=O)O)C=CC(=C3OC1(C(=O)O)O)O
|
|
| InChI |
InChI=1S/C20H12O7/c21-12-4-1-8-9-3-6-14(23)18-16(9)11(7-20(26,27-18)19(24)25)10-2-5-13(22)17(12)15(8)10/h1-6,21,23,26H,7H2,(H,24,25)
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|
| InChIKey |
XVJPOZBUOYPLTL-UHFFFAOYSA-N
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|
| Synonyms |
xanalteric acid II
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|
| CAS | NA | |
| PubChem CID | 44605531 | |
| ChEMBL ID | CHEMBL1079563 |
*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: | 3.1 |
| 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: | -5.49 | MDCK Permeability: | 0.00000751 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.763 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.906 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 97.56% |
| Volume Distribution (VD): | 0.485 | Fu: | 4.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.88 | CYP1A2-substrate: | 0.169 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.443 | CYP2C9-substrate: | 0.39 |
| CYP2D6-inhibitor: | 0.241 | CYP2D6-substrate: | 0.155 |
| CYP3A4-inhibitor: | 0.122 | CYP3A4-substrate: | 0.06 |
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ADMET: Excretion
| Clearance (CL): | 0.898 | Half-life (T1/2): | 0.767 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.262 |
| Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.846 |
| Rat Oral Acute Toxicity: | 0.52 | Maximum Recommended Daily Dose: | 0.719 |
| Skin Sensitization: | 0.911 | Carcinogencity: | 0.83 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.547 |
| Respiratory Toxicity: | 0.201 |
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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 | ||
| ENC002658 |  |
0.648 | D00KRE |  |
0.298 | ||
| ENC006125 |  |
0.648 | D04AIT |  |
0.291 | ||
| ENC005715 |  |
0.416 | D0K8KX |  |
0.286 | ||
| ENC000881 |  |
0.387 | D0V9WF |  |
0.259 | ||
| ENC000883 |  |
0.370 | D02TJS |  |
0.259 | ||
| ENC005548 |  |
0.346 | D08LTU |  |
0.256 | ||
| ENC003200 |  |
0.345 | D08LFZ |  |
0.253 | ||
| ENC003202 |  |
0.345 | D0R9WP |  |
0.252 | ||
| ENC003535 |  |
0.344 | D0R3JB |  |
0.250 | ||
| ENC003893 |  |
0.336 | D07JHH |  |
0.248 | ||