NPs Basic Information
|
Name |
hydroheptelidic acid
|
| Molecular Formula | C15H22O6 | |
| IUPAC Name* |
3-(7a-hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-(hydroxymethyl)prop-2-enoicacid
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|
| SMILES |
CC(C)C1CCC2(O)COC(=O)C2C1C=C(CO)C(=O)O
|
|
| InChI |
InChI=1S/C15H22O6/c1-8(2)10-3-4-15(20)7-21-14(19)12(15)11(10)5-9(6-16)13(17)18/h5,8,10-12,16,20H,3-4,6-7H2,1-2H3,(H,17,18)/b9-5-/t10-,11-,12-,15-/m1/s1
|
|
| InChIKey |
WGNDRSIKIXVFLD-CNXDKJOESA-N
|
|
| Synonyms |
NA
|
|
| 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: | 298.33 | ALogp: | 0.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.528 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.202 | MDCK Permeability: | 0.00234072 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.388 |
| Human Intestinal Absorption (HIA): | 0.03 | 20% Bioavailability (F20%): | 0.06 |
| 30% Bioavailability (F30%): | 0.061 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.614 | Plasma Protein Binding (PPB): | 53.77% |
| Volume Distribution (VD): | 0.902 | Fu: | 59.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.115 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.512 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.072 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.093 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.262 |
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ADMET: Excretion
| Clearance (CL): | 5.456 | Half-life (T1/2): | 0.525 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.04 |
| Drug-inuced Liver Injury (DILI): | 0.577 | AMES Toxicity: | 0.18 |
| Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.367 | Carcinogencity: | 0.309 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.542 |
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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 |  |
0.548 | D0IX6I |  |
0.233 | ||
| ENC003589 |  |
0.526 | D0KR5B |  |
0.233 | ||
| ENC002578 |  |
0.486 | D0D1SG |  |
0.233 | ||
| ENC002569 |  |
0.444 | D0IL7L |  |
0.233 | ||
| ENC004919 |  |
0.412 | D04CSZ |  |
0.232 | ||
| ENC003999 |  |
0.359 | D0V9DZ |  |
0.229 | ||
| ENC005090 |  |
0.357 | D08PIQ |  |
0.229 | ||
| ENC003998 |  |
0.349 | D0R7JT |  |
0.229 | ||
| ENC002278 |  |
0.338 | D02IIW |  |
0.227 | ||
| ENC003555 |  |
0.321 | D0I5DS |  |
0.217 | ||