NPs Basic Information
|
Name |
Neocyclocitrinol G
|
| Molecular Formula | C25H34O4 | |
| IUPAC Name* |
15-hydroxy-6-(2-hydroxy-5-oxohex-3-en-2-yl)-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
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|
| SMILES |
CC(=O)C=CC(C)(O)C1CCC2C3=CC(=O)C4CC(=CCC(O)C4)C3CCC21C
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|
| InChI |
InChI=1S/C25H34O4/c1-15(26)8-11-25(3,29)23-7-6-21-20-14-22(28)17-12-16(4-5-18(27)13-17)19(20)9-10-24(21,23)2/h4,8,11,14,17-19,21,23,27,29H,5-7,9-10,12-13H2,1-3H3/b11-8+/t17?,18-,19?,21-,23?,24-,25-/m0/s1
|
|
| InChIKey |
WOZMJGMMXWPGLC-WDEWJFBPSA-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: | 398.54 | ALogp: | 3.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.539 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.716 | MDCK Permeability: | 0.00002930 |
| Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.191 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.868 | Plasma Protein Binding (PPB): | 91.02% |
| Volume Distribution (VD): | 1.068 | Fu: | 3.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.692 |
| CYP2C19-inhibitor: | 0.129 | CYP2C19-substrate: | 0.814 |
| CYP2C9-inhibitor: | 0.104 | CYP2C9-substrate: | 0.116 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.063 |
| CYP3A4-inhibitor: | 0.861 | CYP3A4-substrate: | 0.913 |
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ADMET: Excretion
| Clearance (CL): | 10.96 | Half-life (T1/2): | 0.246 |
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ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.526 |
| Drug-inuced Liver Injury (DILI): | 0.067 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.156 | Maximum Recommended Daily Dose: | 0.952 |
| Skin Sensitization: | 0.951 | Carcinogencity: | 0.896 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.966 |
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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 | ||
| ENC005348 |  |
0.514 | D0B4RU |  |
0.321 | ||
| ENC005349 |  |
0.500 | D04SFH |  |
0.287 | ||
| ENC005068 |  |
0.348 | D05BTM |  |
0.286 | ||
| ENC005405 |  |
0.306 | D0T2PL |  |
0.286 | ||
| ENC004735 |  |
0.301 | D07BSQ |  |
0.286 | ||
| ENC005270 |  |
0.296 | D0F1UL |  |
0.286 | ||
| ENC001603 |  |
0.290 | D00YWP |  |
0.280 | ||
| ENC002665 |  |
0.290 | D02VPX |  |
0.280 | ||
| ENC001092 |  |
0.290 | D06AEO |  |
0.280 | ||
| ENC004738 |  |
0.290 | D02ZGI |  |
0.276 | ||