NPs Basic Information
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Name |
[7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
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| Molecular Formula | C23H30N2O2 | |
| IUPAC Name* |
[7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
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| SMILES |
CC1CN(C2CC3=C(NC4=CC=CC(=C34)C2C1OC(=O)C)C(C)(C)C=C)C
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| InChI |
InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3
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| InChIKey |
OSICWVVWEXKSBD-UHFFFAOYSA-N
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|
| Synonyms |
Fumigaclavine C
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|
| CAS | NA | |
| PubChem CID | 75144606 | |
| 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: | 366.5 | ALogp: | 4.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 45.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.63 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.823 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.057 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.037 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.939 | Plasma Protein Binding (PPB): | 79.08% |
| Volume Distribution (VD): | 1.647 | Fu: | 23.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.142 | CYP1A2-substrate: | 0.662 |
| CYP2C19-inhibitor: | 0.102 | CYP2C19-substrate: | 0.956 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.796 |
| CYP2D6-inhibitor: | 0.982 | CYP2D6-substrate: | 0.911 |
| CYP3A4-inhibitor: | 0.604 | CYP3A4-substrate: | 0.892 |
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ADMET: Excretion
| Clearance (CL): | 2.143 | Half-life (T1/2): | 0.098 |
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ADMET: Toxicity
| hERG Blockers: | 0.497 | Human Hepatotoxicity (H-HT): | 0.386 |
| Drug-inuced Liver Injury (DILI): | 0.192 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.959 | Maximum Recommended Daily Dose: | 0.911 |
| Skin Sensitization: | 0.229 | Carcinogencity: | 0.2 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.978 |
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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 | ||
| ENC002600 |  |
0.750 | D02IQY |  |
0.278 | ||
| ENC006011 |  |
0.643 | D0X7KB |  |
0.272 | ||
| ENC002599 |  |
0.643 | D0C1IW |  |
0.268 | ||
| ENC001635 |  |
0.619 | D04EGX |  |
0.265 | ||
| ENC002408 |  |
0.422 | D0U7GP |  |
0.263 | ||
| ENC002214 |  |
0.326 | D01JGV |  |
0.263 | ||
| ENC004930 |  |
0.322 | D05AHE |  |
0.261 | ||
| ENC002631 |  |
0.321 | D0T6WT |  |
0.261 | ||
| ENC004928 |  |
0.319 | D0UA0I |  |
0.258 | ||
| ENC004439 |  |
0.315 | D04JCN |  |
0.255 | ||