NPs Basic Information
|
Name |
Cucumin F
|
| Molecular Formula | C15H22O2 | |
| IUPAC Name* |
(3bR,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
|
|
| SMILES |
CC1=C2[C@@H]3CC(C[C@@H]3[C@@H]([C@]2(CC1=O)C)O)(C)C
|
|
| InChI |
InChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-10,13,17H,5-7H2,1-4H3/t9-,10+,13+,15+/m1/s1
|
|
| InChIKey |
MCUHUORHNRBSNW-BILRFKGYSA-N
|
|
| Synonyms |
Cucumin F
|
|
| CAS | NA | |
| PubChem CID | 10752178 | |
| 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: | 234.33 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.696 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.755 | MDCK Permeability: | 0.00003540 |
| Pgp-inhibitor: | 0.122 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.528 | Plasma Protein Binding (PPB): | 79.78% |
| Volume Distribution (VD): | 0.585 | Fu: | 31.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.652 |
| CYP2C19-inhibitor: | 0.138 | CYP2C19-substrate: | 0.874 |
| CYP2C9-inhibitor: | 0.062 | CYP2C9-substrate: | 0.144 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.131 |
| CYP3A4-inhibitor: | 0.19 | CYP3A4-substrate: | 0.442 |
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ADMET: Excretion
| Clearance (CL): | 16.355 | Half-life (T1/2): | 0.121 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.237 |
| Drug-inuced Liver Injury (DILI): | 0.103 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.732 | Maximum Recommended Daily Dose: | 0.585 |
| Skin Sensitization: | 0.192 | Carcinogencity: | 0.736 |
| Eye Corrosion: | 0.062 | Eye Irritation: | 0.09 |
| Respiratory Toxicity: | 0.928 |
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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 | ||
| ENC005896 |  |
0.579 | D04SFH |  |
0.256 | ||
| ENC004209 |  |
0.508 | D0H1QY |  |
0.254 | ||
| ENC005897 |  |
0.476 | D0K7LU |  |
0.253 | ||
| ENC004207 |  |
0.460 | D0Q6NZ |  |
0.247 | ||
| ENC002919 |  |
0.415 | D0Z1XD |  |
0.247 | ||
| ENC002941 |  |
0.373 | D0D2TN |  |
0.242 | ||
| ENC003682 |  |
0.373 | D04GJN |  |
0.242 | ||
| ENC002225 |  |
0.354 | D0G8BV |  |
0.239 | ||
| ENC004042 |  |
0.351 | D0K0EK |  |
0.238 | ||
| ENC002346 |  |
0.344 | D06XMU |  |
0.238 | ||