NPs Basic Information
|
Name |
Gliocladinin C
|
| Molecular Formula | C27H30O10 | |
| IUPAC Name* |
(2S,3R,4S,5S,6R)-2-[2-hydroxy-4-methoxy-3,6-bis(4-methoxyphenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
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|
| SMILES |
COC1=CC=C(C=C1)C2=CC(=C(C(=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)OC)OC
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|
| InChI |
InChI=1S/C27H30O10/c1-33-16-8-4-14(5-9-16)18-12-19(35-3)21(15-6-10-17(34-2)11-7-15)23(30)26(18)37-27-25(32)24(31)22(29)20(13-28)36-27/h4-12,20,22,24-25,27-32H,13H2,1-3H3/t20-,22-,24+,25-,27+/m1/s1
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| InChIKey |
GHNRWYMFJLEBGF-PWRUQVKWSA-N
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|
| Synonyms |
Gliocladinin C
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|
| CAS | NA | |
| PubChem CID | 146682828 | |
| 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: | 514.5 | ALogp: | 2.6 |
| HBD: | 5 | HBA: | 10 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 147.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 37 | QED Weighted: | 0.304 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.892 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0.201 | Pgp-substrate: | 0.025 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.138 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.06 | Plasma Protein Binding (PPB): | 92.55% |
| Volume Distribution (VD): | 0.519 | Fu: | 3.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.172 | CYP1A2-substrate: | 0.853 |
| CYP2C19-inhibitor: | 0.164 | CYP2C19-substrate: | 0.092 |
| CYP2C9-inhibitor: | 0.294 | CYP2C9-substrate: | 0.858 |
| CYP2D6-inhibitor: | 0.45 | CYP2D6-substrate: | 0.923 |
| CYP3A4-inhibitor: | 0.32 | CYP3A4-substrate: | 0.258 |
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ADMET: Excretion
| Clearance (CL): | 7.259 | Half-life (T1/2): | 0.327 |
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ADMET: Toxicity
| hERG Blockers: | 0.502 | Human Hepatotoxicity (H-HT): | 0.104 |
| Drug-inuced Liver Injury (DILI): | 0.916 | AMES Toxicity: | 0.39 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.227 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.042 |
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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 | ||
| ENC005871 |  |
0.600 | D08DFX |  |
0.397 | ||
| ENC005870 |  |
0.600 | D01TNW |  |
0.371 | ||
| ENC002952 |  |
0.557 | D0TC7C |  |
0.353 | ||
| ENC000826 |  |
0.504 | D06BQU |  |
0.350 | ||
| ENC004476 |  |
0.496 | D06ALD |  |
0.345 | ||
| ENC005869 |  |
0.492 | D0I9HF |  |
0.331 | ||
| ENC002201 |  |
0.463 | D06LOQ |  |
0.310 | ||
| ENC001625 |  |
0.460 | D0AZ8C |  |
0.297 | ||
| ENC004475 |  |
0.454 | D06GCK |  |
0.293 | ||
| ENC005039 |  |
0.446 | D0Z2LG |  |
0.276 | ||