NPs Basic Information
|
Name |
Lithocarin A
|
| Molecular Formula | C26H38O5 | |
| IUPAC Name* |
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (4E,6E)-3,9-dihydroxy-2-methyldeca-4,6-dienoate
|
|
| SMILES |
C[C@H]1[C@@H](CCC2=CC(=O)C(=C(C)C)C[C@]12C)OC(=O)C(C)C(/C=C/C=C/CC(C)O)O
|
|
| InChI |
InChI=1S/C26H38O5/c1-16(2)21-15-26(6)19(5)24(13-12-20(26)14-23(21)29)31-25(30)18(4)22(28)11-9-7-8-10-17(3)27/h7-9,11,14,17-19,22,24,27-28H,10,12-13,15H2,1-6H3/b8-7+,11-9+/t17?,18?,19-,22?,24+,26+/m0/s1
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|
| InChIKey |
JRJUFEPZJLDKBP-WMLCCDPLSA-N
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|
| Synonyms |
Lithocarin A
|
|
| CAS | NA | |
| PubChem CID | 139590729 | |
| 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: | 430.6 | ALogp: | 4.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 31 | QED Weighted: | 0.339 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.699 | MDCK Permeability: | 0.00001750 |
| Pgp-inhibitor: | 0.759 | Pgp-substrate: | 0.944 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.183 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.288 | Plasma Protein Binding (PPB): | 85.17% |
| Volume Distribution (VD): | 0.596 | Fu: | 8.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.217 | CYP1A2-substrate: | 0.752 |
| CYP2C19-inhibitor: | 0.44 | CYP2C19-substrate: | 0.903 |
| CYP2C9-inhibitor: | 0.224 | CYP2C9-substrate: | 0.976 |
| CYP2D6-inhibitor: | 0.865 | CYP2D6-substrate: | 0.879 |
| CYP3A4-inhibitor: | 0.794 | CYP3A4-substrate: | 0.716 |
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ADMET: Excretion
| Clearance (CL): | 4.446 | Half-life (T1/2): | 0.412 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.394 |
| Drug-inuced Liver Injury (DILI): | 0.494 | AMES Toxicity: | 0.105 |
| Rat Oral Acute Toxicity: | 0.252 | Maximum Recommended Daily Dose: | 0.386 |
| Skin Sensitization: | 0.634 | Carcinogencity: | 0.434 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.872 |
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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 | ||
| ENC004128 |  |
0.813 | D0X4RS |  |
0.246 | ||
| ENC004660 |  |
0.644 | D0IX6I |  |
0.232 | ||
| ENC004127 |  |
0.626 | D0I5DS |  |
0.228 | ||
| ENC003665 |  |
0.625 | D02CJX |  |
0.225 | ||
| ENC000965 |  |
0.385 | D0W5LS |  |
0.222 | ||
| ENC002230 |  |
0.355 | D02CNR |  |
0.221 | ||
| ENC003292 |  |
0.333 | D0D2TN |  |
0.219 | ||
| ENC003293 |  |
0.328 | D0G8OC |  |
0.216 | ||
| ENC005222 |  |
0.315 | D08TEJ |  |
0.216 | ||
| ENC003294 |  |
0.312 | D00AEQ |  |
0.216 | ||