NPs Basic Information
|
Name |
10-deacetoxyfumigaclavine C
|
| Molecular Formula | C21H28N2 | |
| IUPAC Name* |
7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
|
|
| SMILES |
C=CC(C)(C)c1[nH]c2cccc3c2c1CC1C3CC(C)CN1C
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|
| InChI |
InChI=1S/C21H28N2/c1-6-21(3,4)20-16-11-18-15(10-13(2)12-23(18)5)14-8-7-9-17(22-20)19(14)16/h6-9,13,15,18,22H,1,10-12H2,2-5H3/t13-,15+,18+/m0/s1
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|
| InChIKey |
GXEMWNLJOIOIIM-JCKWVBRZSA-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: | 308.47 | ALogp: | 4.6 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 19.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 23 | QED Weighted: | 0.767 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.837 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.103 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.939 | Plasma Protein Binding (PPB): | 92.41% |
| Volume Distribution (VD): | 2.294 | Fu: | 8.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.329 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.259 | CYP2C19-substrate: | 0.97 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.848 |
| CYP2D6-inhibitor: | 0.983 | CYP2D6-substrate: | 0.937 |
| CYP3A4-inhibitor: | 0.289 | CYP3A4-substrate: | 0.91 |
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ADMET: Excretion
| Clearance (CL): | 3.499 | Half-life (T1/2): | 0.081 |
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ADMET: Toxicity
| hERG Blockers: | 0.712 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.958 | Maximum Recommended Daily Dose: | 0.935 |
| Skin Sensitization: | 0.668 | Carcinogencity: | 0.245 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.97 |
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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 | ||
| ENC002599 |  |
1.000 | D04JCN |  |
0.347 | ||
| ENC002600 |  |
0.711 | D04EGX |  |
0.308 | ||
| ENC003002 |  |
0.643 | D02IQY |  |
0.307 | ||
| ENC002408 |  |
0.372 | D0UA0I |  |
0.302 | ||
| ENC001635 |  |
0.355 | D0U7GP |  |
0.264 | ||
| ENC002214 |  |
0.350 | D01JGV |  |
0.264 | ||
| ENC004928 |  |
0.350 | D0X7KB |  |
0.262 | ||
| ENC000981 |  |
0.343 | D0C1IW |  |
0.257 | ||
| ENC004933 |  |
0.343 | D0V3ZA |  |
0.255 | ||
| ENC002631 |  |
0.340 | D09NNH |  |
0.255 | ||