NPs Basic Information
|
Name |
isoXanalteric acid I
|
| Molecular Formula | C20H12O7 | |
| IUPAC Name* |
5,9,16-trihydroxy-14-oxo-7-oxapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2(20),3,5,10(21),11(19),12,15,17-nonaene-8-carboxylicacid
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|
| SMILES |
O=C1C=Cc2c3c4c(c(O)ccc4c4ccc(O)c1c24)OC(C(=O)O)C3O
|
|
| 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 |
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: | 364.31 | ALogp: | 2.5 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 124.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 27 | QED Weighted: | 0.489 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.91 | MDCK Permeability: | 0.00000633 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.757 |
| Human Intestinal Absorption (HIA): | 0.981 | 20% Bioavailability (F20%): | 0.059 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 83.14% |
| Volume Distribution (VD): | 0.95 | Fu: | 13.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.353 | CYP1A2-substrate: | 0.15 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.133 | CYP2C9-substrate: | 0.135 |
| CYP2D6-inhibitor: | 0.1 | CYP2D6-substrate: | 0.118 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.012 |
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ADMET: Excretion
| Clearance (CL): | 1.162 | Half-life (T1/2): | 0.727 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.652 |
| Drug-inuced Liver Injury (DILI): | 0.988 | AMES Toxicity: | 0.386 |
| Rat Oral Acute Toxicity: | 0.222 | Maximum Recommended Daily Dose: | 0.552 |
| Skin Sensitization: | 0.791 | Carcinogencity: | 0.565 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.22 |
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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 | ||
 |
D00KRE |  |
0.298 | ||||
|
D04AIT |  |
0.291 | ||||
|
D0AZ8C |  |
0.291 | ||||
|
D0K8KX |  |
0.286 | ||||
|
D0R9WP |  |
0.272 | ||||
|
D07MGA |  |
0.259 | ||||
|
D02TJS |  |
0.259 | ||||
|
D07JHH |  |
0.258 | ||||
|
D08LFZ |  |
0.253 | ||||
|
D0H1AR |  |
0.252 | ||||