NPs Basic Information
|
Name |
Cryptocin
|
| Molecular Formula | C21H31NO4 | |
| IUPAC Name* |
(5S)-3-[(1S,2S,4aR,6S,8aS)-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-[(1R)-1-hydroxyethyl]-1-methylpyrrolidine-2,4-dione
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| SMILES |
C[C@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@]2(C)C(=O)C3C(=O)[C@@H](N(C3=O)C)[C@@H](C)O)C
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|
| InChI |
InChI=1S/C21H31NO4/c1-11-6-9-15-14(10-11)8-7-12(2)21(15,4)19(25)16-18(24)17(13(3)23)22(5)20(16)26/h7-8,11-17,23H,6,9-10H2,1-5H3/t11-,12-,13+,14-,15-,16?,17-,21-/m0/s1
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| InChIKey |
MQFIBLPYJVBNLZ-ALGQCLKLSA-N
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|
| Synonyms |
Cryptocin
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|
| CAS | NA | |
| PubChem CID | 101031197 | |
| 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: | 361.5 | ALogp: | 3.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.619 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.874 | MDCK Permeability: | 0.00001320 |
| Pgp-inhibitor: | 0.059 | Pgp-substrate: | 0.29 |
| Human Intestinal Absorption (HIA): | 0.073 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.521 | Plasma Protein Binding (PPB): | 96.07% |
| Volume Distribution (VD): | 1.472 | Fu: | 4.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.694 | CYP1A2-substrate: | 0.789 |
| CYP2C19-inhibitor: | 0.092 | CYP2C19-substrate: | 0.73 |
| CYP2C9-inhibitor: | 0.583 | CYP2C9-substrate: | 0.898 |
| CYP2D6-inhibitor: | 0.076 | CYP2D6-substrate: | 0.242 |
| CYP3A4-inhibitor: | 0.589 | CYP3A4-substrate: | 0.272 |
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ADMET: Excretion
| Clearance (CL): | 2 | Half-life (T1/2): | 0.211 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.124 | AMES Toxicity: | 0.038 |
| Rat Oral Acute Toxicity: | 0.388 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.305 | Carcinogencity: | 0.677 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.175 |
| Respiratory Toxicity: | 0.873 |
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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 | ||
| ENC004028 |  |
0.449 | D04SFH |  |
0.280 | ||
| ENC003630 |  |
0.437 | D0D2TN |  |
0.257 | ||
| ENC003491 |  |
0.400 | D0O5FY |  |
0.255 | ||
| ENC003021 |  |
0.398 | D0I5DS |  |
0.246 | ||
| ENC004320 |  |
0.382 | D0I2SD |  |
0.245 | ||
| ENC005774 |  |
0.382 | D0F1UL |  |
0.243 | ||
| ENC004321 |  |
0.382 | D06WTZ |  |
0.242 | ||
| ENC003792 |  |
0.375 | D04CSZ |  |
0.241 | ||
| ENC004322 |  |
0.369 | D06AEO |  |
0.239 | ||
| ENC005775 |  |
0.369 | D0P0HT |  |
0.237 | ||