NPs Basic Information
|
Name |
Neocyclocitrinol E
|
| Molecular Formula | C25H36O5 | |
| IUPAC Name* |
6-(2,3-dihydroxyhex-4-en-2-yl)-13,15-dihydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
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|
| SMILES |
CC=CC(O)C(C)(O)C1CCC2C3=CC(=O)C4(O)CC(=CCC(O)C4)C3CCC21C
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|
| InChI |
InChI=1S/C25H36O5/c1-4-5-21(27)24(3,29)20-9-8-19-18-12-22(28)25(30)13-15(6-7-16(26)14-25)17(18)10-11-23(19,20)2/h4-6,12,16-17,19-21,26-27,29-30H,7-11,13-14H2,1-3H3/b5-4+/t16-,17+,19-,20-,21+,23-,24+,25+/m0/s1
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|
| InChIKey |
JBYRBIHFPZDYFX-XQECXLKPSA-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: | 416.56 | ALogp: | 2.8 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.527 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.933 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.696 |
| Human Intestinal Absorption (HIA): | 0.476 | 20% Bioavailability (F20%): | 0.721 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.958 | Plasma Protein Binding (PPB): | 89.66% |
| Volume Distribution (VD): | 1.528 | Fu: | 7.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.675 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.8 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.324 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.083 |
| CYP3A4-inhibitor: | 0.573 | CYP3A4-substrate: | 0.874 |
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ADMET: Excretion
| Clearance (CL): | 5.786 | Half-life (T1/2): | 0.19 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.031 |
| Drug-inuced Liver Injury (DILI): | 0.128 | AMES Toxicity: | 0.474 |
| Rat Oral Acute Toxicity: | 0.879 | Maximum Recommended Daily Dose: | 0.873 |
| Skin Sensitization: | 0.017 | Carcinogencity: | 0.872 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.98 |
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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 | ||
| ENC005349 |  |
0.562 | D02ZGI |  |
0.291 | ||
| ENC005350 |  |
0.514 | D05BTM |  |
0.281 | ||
| ENC004864 |  |
0.323 | D0N1TP |  |
0.281 | ||
| ENC003053 |  |
0.323 | D0T2PL |  |
0.281 | ||
| ENC006035 |  |
0.323 | D02VPX |  |
0.276 | ||
| ENC005610 |  |
0.323 | D06XMU |  |
0.270 | ||
| ENC004804 |  |
0.317 | D0K0EK |  |
0.270 | ||
| ENC005438 |  |
0.317 | D0B4RU |  |
0.270 | ||
| ENC004757 |  |
0.317 | D01QUS |  |
0.269 | ||
| ENC001984 |  |
0.317 | D0Q6NZ |  |
0.265 | ||