NPs Basic Information
|
Name |
Xylaric acid B
|
| Molecular Formula | C16H26O7 | |
| IUPAC Name* |
(1S,2S,5R,6S)-6-[(E)-2-carboxy-3-hydroxyprop-1-enyl]-2-hydroxy-2-(methoxymethyl)-5-propan-2-ylcyclohexane-1-carboxylic acid
|
|
| SMILES |
CC(C)[C@H]1CC[C@]([C@H]([C@@H]1/C=C(\CO)/C(=O)O)C(=O)O)(COC)O
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|
| InChI |
InChI=1S/C16H26O7/c1-9(2)11-4-5-16(22,8-23-3)13(15(20)21)12(11)6-10(7-17)14(18)19/h6,9,11-13,17,22H,4-5,7-8H2,1-3H3,(H,18,19)(H,20,21)/b10-6+/t11-,12-,13-,16-/m1/s1
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|
| InChIKey |
XQFNJUGBCKSQRI-WDZSVEBTSA-N
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|
| Synonyms |
Xylaric acid B
|
|
| CAS | NA | |
| PubChem CID | 139583562 | |
| ChEMBL ID | NA |
*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: | 330.37 | ALogp: | 0.6 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 124.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.516 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.03 | MDCK Permeability: | 0.00341353 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.876 |
| Human Intestinal Absorption (HIA): | 0.271 | 20% Bioavailability (F20%): | 0.764 |
| 30% Bioavailability (F30%): | 0.513 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.344 | Plasma Protein Binding (PPB): | 52.05% |
| Volume Distribution (VD): | 0.618 | Fu: | 59.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.002 | CYP1A2-substrate: | 0.114 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.078 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.111 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.08 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.058 |
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ADMET: Excretion
| Clearance (CL): | 3.578 | Half-life (T1/2): | 0.832 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.048 |
| Drug-inuced Liver Injury (DILI): | 0.709 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.336 | Carcinogencity: | 0.051 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.219 |
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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 | ||
| ENC004003 |  |
0.800 | D03KYG |  |
0.224 | ||
| ENC004921 |  |
0.526 | D04CSZ |  |
0.219 | ||
| ENC002569 |  |
0.421 | D0I0EG |  |
0.213 | ||
| ENC004063 |  |
0.421 | D0P2IW |  |
0.212 | ||
| ENC003998 |  |
0.398 | D02GIU |  |
0.206 | ||
| ENC002578 |  |
0.373 | D0X7XG |  |
0.205 | ||
| ENC003999 |  |
0.358 | D03JSJ |  |
0.200 | ||
| ENC003555 |  |
0.354 | D0OR2L |  |
0.198 | ||
| ENC004062 |  |
0.333 | D0ZI4H |  |
0.198 | ||
| ENC005679 |  |
0.323 | D08PIQ |  |
0.198 | ||