NPs Basic Information
|
Name |
Armilliphatic A
|
| Molecular Formula | C23H27ClO5 | |
| IUPAC Name* |
(3-formyl-6,6,7b-trimethyl-1,2,2a,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl)3-chloro-4,6-dihydroxy-2-methylbenzoate
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|
| SMILES |
Cc1c(Cl)c(O)cc(O)c1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=C(C=O)C12
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|
| InChI |
InChI=1S/C23H27ClO5/c1-11-18(15(26)6-16(27)20(11)24)21(28)29-17-9-23(4)14-8-22(2,3)7-12(14)5-13(10-25)19(17)23/h5-6,10,12,14,17,19,26-27H,7-9H2,1-4H3/t12-,14-,17-,19-,23-/m1/s1
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|
| InChIKey |
UUMYDTNKXNGUDG-KVHMCQCNSA-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: | 418.92 | ALogp: | 4.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.52 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.705 | MDCK Permeability: | 0.00002220 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.116 | Plasma Protein Binding (PPB): | 99.56% |
| Volume Distribution (VD): | 1.259 | Fu: | 1.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.266 | CYP1A2-substrate: | 0.619 |
| CYP2C19-inhibitor: | 0.766 | CYP2C19-substrate: | 0.552 |
| CYP2C9-inhibitor: | 0.726 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.834 | CYP2D6-substrate: | 0.427 |
| CYP3A4-inhibitor: | 0.602 | CYP3A4-substrate: | 0.483 |
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ADMET: Excretion
| Clearance (CL): | 8.42 | Half-life (T1/2): | 0.231 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.495 |
| Drug-inuced Liver Injury (DILI): | 0.181 | AMES Toxicity: | 0.041 |
| Rat Oral Acute Toxicity: | 0.182 | Maximum Recommended Daily Dose: | 0.962 |
| Skin Sensitization: | 0.9 | Carcinogencity: | 0.461 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.784 |
| Respiratory Toxicity: | 0.847 |
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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 | ||
| ENC000887 |  |
0.770 | D06AEO |  |
0.231 | ||
| ENC001937 |  |
0.681 | D0E9KA |  |
0.231 | ||
| ENC002788 |  |
0.524 | D04GJN |  |
0.227 | ||
| ENC003224 |  |
0.371 | D0C8HR |  |
0.227 | ||
| ENC005503 |  |
0.305 | D00GOS |  |
0.224 | ||
| ENC002145 |  |
0.299 | D0R6RC |  |
0.224 | ||
| ENC002973 |  |
0.292 | D05VQI |  |
0.220 | ||
| ENC002972 |  |
0.287 | D0P0HT |  |
0.220 | ||
| ENC003713 |  |
0.286 | D0I5DS |  |
0.218 | ||
| ENC002726 |  |
0.283 | D0CZ1Q |  |
0.218 | ||