NPs Basic Information
|
Name |
tricycloalternarenal
|
| Molecular Formula | C21H28O4 | |
| IUPAC Name* |
6-(5-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl)-2-methylhept-2-enal
|
|
| SMILES |
CC(C=O)=CCCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)CCC3O
|
|
| InChI |
InChI=1S/C21H28O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-18(23)7-8-19(24)20(16)25-21/h5,9,12,14,17,19,24H,4,6-8,10-11H2,1-3H3/b13-5+/t14?,17-,19-,21+/m0/s1
|
|
| InChIKey |
LRAWGXAUTVKVQH-KVQNIFQASA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 344.45 | ALogp: | 3.7 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.457 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.583 | MDCK Permeability: | 0.00002360 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.324 | 20% Bioavailability (F20%): | 0.925 |
| 30% Bioavailability (F30%): | 0.021 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.646 | Plasma Protein Binding (PPB): | 77.72% |
| Volume Distribution (VD): | 1.899 | Fu: | 11.78% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.47 |
| CYP2C19-inhibitor: | 0.055 | CYP2C19-substrate: | 0.821 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.502 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.846 |
| CYP3A4-inhibitor: | 0.522 | CYP3A4-substrate: | 0.315 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.999 | Half-life (T1/2): | 0.622 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.199 |
| Drug-inuced Liver Injury (DILI): | 0.101 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.386 | Maximum Recommended Daily Dose: | 0.894 |
| Skin Sensitization: | 0.061 | Carcinogencity: | 0.958 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.795 |
——————————————————————————————————————————
*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 | ||
| ENC004443 |  |
0.792 | D04ATM |  |
0.232 | ||
| ENC001869 |  |
0.792 | D08SVH |  |
0.228 | ||
| ENC003211 |  |
0.643 | D0T2PL |  |
0.228 | ||
| ENC003123 |  |
0.635 | D0K5WS |  |
0.225 | ||
| ENC005806 |  |
0.628 | D02VPX |  |
0.221 | ||
| ENC005805 |  |
0.624 | D0G8BV |  |
0.220 | ||
| ENC001868 |  |
0.624 | D02ZGI |  |
0.218 | ||
| ENC003577 |  |
0.505 | D05BTM |  |
0.218 | ||
| ENC003212 |  |
0.500 | D02CNR |  |
0.217 | ||
| ENC003124 |  |
0.495 | D0F2AK |  |
0.214 | ||