NPs Basic Information
|
Name |
Neocyclocitrinol F
|
| Molecular Formula | C25H36O5 | |
| IUPAC Name* |
6-(2,3-dihydroxyhex-4-en-2-yl)-9,15-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)C1CCC2(O)C3=CC(=O)C4CC(=CCC(O)C4)C3CCC12C
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|
| InChI |
InChI=1S/C25H36O5/c1-4-5-22(28)24(3,29)21-9-11-25(30)19-14-20(27)16-12-15(6-7-17(26)13-16)18(19)8-10-23(21,25)2/h4-6,14,16-18,21-22,26,28-30H,7-13H2,1-3H3/b5-4+/t16?,17-,18?,21?,22?,23+,24+,25+/m0/s1
|
|
| InChIKey |
WNZFZOWZKWBBMV-NYEOTNQOSA-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: | -4.8 | MDCK Permeability: | 0.00002720 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.219 |
| Human Intestinal Absorption (HIA): | 0.581 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.938 | Plasma Protein Binding (PPB): | 87.18% |
| Volume Distribution (VD): | 1.314 | Fu: | 14.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.483 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.774 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.108 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.086 |
| CYP3A4-inhibitor: | 0.227 | CYP3A4-substrate: | 0.785 |
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ADMET: Excretion
| Clearance (CL): | 5.183 | Half-life (T1/2): | 0.548 |
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ADMET: Toxicity
| hERG Blockers: | 0.154 | Human Hepatotoxicity (H-HT): | 0.26 |
| Drug-inuced Liver Injury (DILI): | 0.031 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.574 | Maximum Recommended Daily Dose: | 0.941 |
| Skin Sensitization: | 0.261 | Carcinogencity: | 0.217 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.919 |
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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 |  |
0.562 | D0I2SD |  |
0.282 | ||
| ENC005350 |  |
0.500 | D0K0EK |  |
0.282 | ||
| ENC002981 |  |
0.301 | D0Q6NZ |  |
0.276 | ||
| ENC004905 |  |
0.297 | D06AEO |  |
0.275 | ||
| ENC005145 |  |
0.296 | D0N1TP |  |
0.271 | ||
| ENC006035 |  |
0.292 | D05BTM |  |
0.271 | ||
| ENC005610 |  |
0.292 | D0T2PL |  |
0.271 | ||
| ENC004864 |  |
0.292 | D0L2LS |  |
0.267 | ||
| ENC003053 |  |
0.292 | D0Z1XD |  |
0.265 | ||
| ENC005778 |  |
0.291 | D0KR5B |  |
0.264 | ||