NPs Basic Information
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Name |
fumigaclavine B
|
| Molecular Formula | C16H20N2O | |
| IUPAC Name* |
(6aR,9R,10S,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-ol
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| SMILES |
C[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1O)C
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| InChI |
InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/t9-,13-,15-,16+/m1/s1
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| InChIKey |
JUXRVSRUBIFVKE-BBDZHYCFSA-N
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| Synonyms |
fumigaclavine B; 6879-93-2; TBQ33F7DSR; Ergolin-9-ol, 6,8-dimethyl-, (8alpha,9beta)-; UNII-TBQ33F7DSR; 6,8-Dimethylergolin-9-ol (8alpha,9beta)-; SCHEMBL3124455; CHEMBL2229125; DTXSID201017505; 6,8-alpha-Dimethylergolin-9-beta-ol; (8alpha,9beta)-6,8-dimethylergolin-9-ol; C20437; (2R,3S,4R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0{2,7}.0{12,16}]hexadeca-1(15),9,12(16),13-tetraen-3-ol; (6aR,9R,10S,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-ol; (6aR,9R,10S,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-10-ol
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| CAS | 6879-93-2 | |
| PubChem CID | 21589072 | |
| ChEMBL ID | CHEMBL2229125 |
*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: | 256.34 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 39.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 19 | QED Weighted: | 0.761 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.803 | MDCK Permeability: | 0.00000854 |
| Pgp-inhibitor: | 0.055 | Pgp-substrate: | 0.991 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.201 |
| 30% Bioavailability (F30%): | 0.635 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.848 | Plasma Protein Binding (PPB): | 53.61% |
| Volume Distribution (VD): | 2.417 | Fu: | 48.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.715 | CYP1A2-substrate: | 0.656 |
| CYP2C19-inhibitor: | 0.083 | CYP2C19-substrate: | 0.915 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.395 |
| CYP2D6-inhibitor: | 0.921 | CYP2D6-substrate: | 0.902 |
| CYP3A4-inhibitor: | 0.1 | CYP3A4-substrate: | 0.81 |
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ADMET: Excretion
| Clearance (CL): | 11.777 | Half-life (T1/2): | 0.861 |
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ADMET: Toxicity
| hERG Blockers: | 0.395 | Human Hepatotoxicity (H-HT): | 0.671 |
| Drug-inuced Liver Injury (DILI): | 0.515 | AMES Toxicity: | 0.734 |
| Rat Oral Acute Toxicity: | 0.871 | Maximum Recommended Daily Dose: | 0.921 |
| Skin Sensitization: | 0.857 | Carcinogencity: | 0.098 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.088 |
| Respiratory Toxicity: | 0.971 |
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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 | ||
| ENC001635 |  |
0.706 | D04JCN |  |
0.475 | ||
| ENC002600 |  |
0.579 | D0C1IW |  |
0.402 | ||
| ENC001993 |  |
0.429 | D05AHE |  |
0.389 | ||
| ENC003002 |  |
0.422 | D0X7KB |  |
0.374 | ||
| ENC006011 |  |
0.372 | D04EGX |  |
0.349 | ||
| ENC002599 |  |
0.372 | D02IQY |  |
0.331 | ||
| ENC003506 |  |
0.367 | D0V3ZA |  |
0.321 | ||
| ENC006111 |  |
0.333 | D09NNH |  |
0.309 | ||
| ENC006110 |  |
0.323 | D03DIG |  |
0.300 | ||
| ENC000091 |  |
0.321 | D0SP3D |  |
0.299 | ||