NPs Basic Information
|
Name |
Eremofortin J
|
| Molecular Formula | C26H40O5 | |
| IUPAC Name* |
(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)3,9-dihydroxy-2-methyldeca-4,6-dienoate
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|
| SMILES |
C=C(C)C1CC2(C)C(=CC1O)CCC(OC(=O)C(C)C(O)C=CC=CCC(C)O)C2C
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|
| InChI |
InChI=1S/C26H40O5/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/h7-9,11,14,17-19,21-24,27-29H,1,10,12-13,15H2,2-6H3/b8-7+,11-9+/t17-,18+,19+,21+,22+,23-,24-,26-/m1/s1
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| InChIKey |
QLOHOILEZBAWOV-XVNISSNUSA-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: | 432.6 | ALogp: | 4.1 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 31 | QED Weighted: | 0.294 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.786 | MDCK Permeability: | 0.00001980 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.077 |
| Human Intestinal Absorption (HIA): | 0.712 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.377 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.776 | Plasma Protein Binding (PPB): | 74.46% |
| Volume Distribution (VD): | 1.89 | Fu: | 15.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.137 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.912 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.653 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.491 |
| CYP3A4-inhibitor: | 0.464 | CYP3A4-substrate: | 0.693 |
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ADMET: Excretion
| Clearance (CL): | 10.222 | Half-life (T1/2): | 0.083 |
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ADMET: Toxicity
| hERG Blockers: | 0.163 | Human Hepatotoxicity (H-HT): | 0.424 |
| Drug-inuced Liver Injury (DILI): | 0.049 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.208 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.171 | Carcinogencity: | 0.76 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.919 |
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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 | ||
| ENC003665 |  |
0.657 | D02RQU |  |
0.242 | ||
| ENC003895 |  |
0.644 | D0G5CF |  |
0.231 | ||
| ENC004127 |  |
0.611 | D0G8OC |  |
0.226 | ||
| ENC004128 |  |
0.526 | D0N1TP |  |
0.222 | ||
| ENC002230 |  |
0.368 | D08SVH |  |
0.222 | ||
| ENC003292 |  |
0.344 | D0D2TN |  |
0.219 | ||
| ENC003293 |  |
0.338 | D06JPB |  |
0.216 | ||
| ENC003294 |  |
0.331 | D07DVK |  |
0.215 | ||
| ENC005062 |  |
0.330 | D0IT2G |  |
0.215 | ||
| ENC005222 |  |
0.315 | D0CW1P |  |
0.215 | ||