NPs Basic Information
|
Name |
Lachabnormic acid
|
| Molecular Formula | C18H24O8 | |
| IUPAC Name* |
(E)-3-[(9E)-5-[(E)-2-carboxyethenyl]-3,6,12-trimethyl-8-oxo-1,4,7-trioxacyclododec-9-en-2-yl]prop-2-enoic acid
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| SMILES |
CC1C/C=C/C(=O)OC(C(OC(C(O1)/C=C/C(=O)O)C)/C=C/C(=O)O)C
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|
| InChI |
InChI=1S/C18H24O8/c1-11-5-4-6-18(23)26-13(3)15(8-10-17(21)22)25-12(2)14(24-11)7-9-16(19)20/h4,6-15H,5H2,1-3H3,(H,19,20)(H,21,22)/b6-4+,9-7+,10-8+
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|
| InChIKey |
IIQNNQKTJTWOOT-FCGWLDPVSA-N
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|
| Synonyms |
Lachabnormic acid; J3.646.102K
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|
| CAS | NA | |
| PubChem CID | 132574801 | |
| 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: | 368.4 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 26 | QED Weighted: | 0.573 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.576 | MDCK Permeability: | 0.00005620 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.023 |
| 30% Bioavailability (F30%): | 0.575 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.11 | Plasma Protein Binding (PPB): | 70.55% |
| Volume Distribution (VD): | 0.174 | Fu: | 12.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.002 | CYP1A2-substrate: | 0.04 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.049 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.986 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.054 |
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ADMET: Excretion
| Clearance (CL): | 7.527 | Half-life (T1/2): | 0.875 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.584 |
| Drug-inuced Liver Injury (DILI): | 0.718 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.833 |
| Skin Sensitization: | 0.912 | Carcinogencity: | 0.418 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.623 |
| Respiratory Toxicity: | 0.022 |
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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 | ||
| ENC002121 |  |
0.333 | D02FEM |  |
0.212 | ||
| ENC003788 |  |
0.314 | D0J7OG |  |
0.204 | ||
| ENC005849 |  |
0.314 | D0X1WJ |  |
0.202 | ||
| ENC004112 |  |
0.305 | D0L6QI |  |
0.201 | ||
| ENC001946 |  |
0.300 | D0ZJ1C |  |
0.195 | ||
| ENC001864 |  |
0.299 | D02PCR |  |
0.193 | ||
| ENC005850 |  |
0.276 | D0FG6M |  |
0.193 | ||
| ENC001541 |  |
0.263 | D01NJI |  |
0.190 | ||
| ENC001863 |  |
0.260 | D0N3NO |  |
0.190 | ||
| ENC003385 |  |
0.256 | D05ZGQ |  |
0.190 | ||