NPs Basic Information
|
Name |
9-deacetylfumigaclavine C
|
| Molecular Formula | C21H28N2O | |
| IUPAC Name* |
(6aR,9S,10S,10aR)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-ol
|
|
| SMILES |
C[C@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)[C@H]2[C@H]1O)C(C)(C)C=C)C
|
|
| InChI |
InChI=1S/C21H28N2O/c1-6-21(3,4)20-14-10-16-18(19(24)12(2)11-23(16)5)13-8-7-9-15(22-20)17(13)14/h6-9,12,16,18-19,22,24H,1,10-11H2,2-5H3/t12-,16+,18+,19-/m0/s1
|
|
| InChIKey |
VCXCXXJJHZVDSD-GJGHSUIPSA-N
|
|
| Synonyms |
9-deacetylfumigaclavine C; CHEMBL564377
|
|
| CAS | NA | |
| PubChem CID | 42640472 | |
| ChEMBL ID | CHEMBL564377 |
*Note: the IUPAC Name was collected from PubChem.
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: | 324.5 | ALogp: | 4.2 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 39.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 24 | QED Weighted: | 0.808 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.891 | MDCK Permeability: | 0.00001500 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.386 |
| Human Intestinal Absorption (HIA): | 0.037 | 20% Bioavailability (F20%): | 0.047 |
| 30% Bioavailability (F30%): | 0.35 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.907 | Plasma Protein Binding (PPB): | 80.71% |
| Volume Distribution (VD): | 2.282 | Fu: | 19.17% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.574 | CYP1A2-substrate: | 0.911 |
| CYP2C19-inhibitor: | 0.114 | CYP2C19-substrate: | 0.949 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.794 |
| CYP2D6-inhibitor: | 0.927 | CYP2D6-substrate: | 0.917 |
| CYP3A4-inhibitor: | 0.45 | CYP3A4-substrate: | 0.841 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.534 | Half-life (T1/2): | 0.282 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.664 | Human Hepatotoxicity (H-HT): | 0.339 |
| Drug-inuced Liver Injury (DILI): | 0.116 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.968 | Maximum Recommended Daily Dose: | 0.904 |
| Skin Sensitization: | 0.684 | Carcinogencity: | 0.317 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.03 |
| Respiratory Toxicity: | 0.976 |
——————————————————————————————————————————
*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 | ||
| ENC003002 |  |
0.750 | D04JCN |  |
0.275 | ||
| ENC006011 |  |
0.711 | D02IQY |  |
0.267 | ||
| ENC002599 |  |
0.711 | D0C1IW |  |
0.264 | ||
| ENC002408 |  |
0.579 | D0X7KB |  |
0.257 | ||
| ENC001635 |  |
0.438 | D05AHE |  |
0.257 | ||
| ENC004928 |  |
0.356 | D04EGX |  |
0.252 | ||
| ENC002214 |  |
0.341 | D01JGV |  |
0.237 | ||
| ENC004439 |  |
0.340 | D0U7GP |  |
0.237 | ||
| ENC002631 |  |
0.333 | D05SHK |  |
0.235 | ||
| ENC004929 |  |
0.330 | D0UA0I |  |
0.234 | ||