NPs Basic Information
|
Name |
Globosporine C
|
| Molecular Formula | C22H22N2O5 | |
| IUPAC Name* |
6-methoxycarbonyl-2-(1-oxobut-2-en-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylicacid
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|
| SMILES |
CC=C(C=O)C1CC2c3[nH]c4ccccc4c3CC(C(=O)OC)N2C=C1C(=O)O
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|
| InChI |
InChI=1S/C22H22N2O5/c1-3-12(11-25)14-8-18-20-15(13-6-4-5-7-17(13)23-20)9-19(22(28)29-2)24(18)10-16(14)21(26)27/h3-7,10-11,14,18-19,23H,8-9H2,1-2H3,(H,26,27)/b12-3-/t14-,18-,19+/m0/s1
|
|
| InChIKey |
FAOOFSDQIGJZRL-WBWSELRUSA-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: | 394.43 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.467 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.972 | MDCK Permeability: | 0.00001550 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.568 | 20% Bioavailability (F20%): | 0.871 |
| 30% Bioavailability (F30%): | 0.816 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.368 | Plasma Protein Binding (PPB): | 80.65% |
| Volume Distribution (VD): | 0.393 | Fu: | 23.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.068 | CYP1A2-substrate: | 0.113 |
| CYP2C19-inhibitor: | 0.117 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.473 | CYP2C9-substrate: | 0.752 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.138 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.559 |
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ADMET: Excretion
| Clearance (CL): | 1.798 | Half-life (T1/2): | 0.752 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.605 |
| Drug-inuced Liver Injury (DILI): | 0.96 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.947 | Maximum Recommended Daily Dose: | 0.846 |
| Skin Sensitization: | 0.321 | Carcinogencity: | 0.824 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.03 |
| Respiratory Toxicity: | 0.986 |
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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 | ||
| ENC003529 |  |
0.841 | D0U7GP |  |
0.405 | ||
| ENC004614 |  |
0.841 | D01JGV |  |
0.405 | ||
| ENC004458 |  |
0.331 | D0H4JM |  |
0.393 | ||
| ENC005998 |  |
0.324 | D09HDR |  |
0.325 | ||
| ENC003914 |  |
0.316 | D05MQK |  |
0.299 | ||
| ENC005999 |  |
0.315 | D04XPW |  |
0.288 | ||
| ENC002042 |  |
0.314 | D0K0KH |  |
0.279 | ||
| ENC002064 |  |
0.314 | D00YLW |  |
0.269 | ||
| ENC002899 |  |
0.313 | D0A0JH |  |
0.268 | ||
| ENC001258 |  |
0.307 | D0E6OC |  |
0.265 | ||