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Name |
Cryptocin
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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 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.521 | Plasma Protein Binding (PPB): | 96.07% |
Volume Distribution (VD): | 1.472 | Fu: | 4.14% |
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 |
Clearance (CL): | 2 | Half-life (T1/2): | 0.211 |
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 |
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 |