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Name |
Emericellene A
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Molecular Formula | C25H38O2 | |
IUPAC Name* |
(1R,3E,7E,11R,12S,15S)-4,8-dimethyl-15-(4-methylpent-3-enyl)spiro[bicyclo[9.3.1]pentadeca-3,7-diene-12,2'-oxirane]-15-carbaldehyde
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SMILES |
C/C/1=C\CC/C(=C/C[C@H]2CC[C@@]3(CO3)[C@@H]([C@@]2(CCC=C(C)C)C=O)CC1)/C
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InChI |
InChI=1S/C25H38O2/c1-19(2)7-6-15-24(17-26)22-12-10-20(3)8-5-9-21(4)11-13-23(24)25(16-14-22)18-27-25/h7,9-10,17,22-23H,5-6,8,11-16,18H2,1-4H3/b20-10+,21-9+/t22-,23+,24-,25+/m0/s1
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InChIKey |
CFTIGVMTUOJNLU-MPEFEAGKSA-N
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Synonyms |
Emericellene A
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CAS | NA | |
PubChem CID | 139586459 | |
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: | 370.6 | ALogp: | 5.1 |
HBD: | 0 | HBA: | 2 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 29.6 | Aromatic Rings: | 3 |
Heavy Atoms: | 27 | QED Weighted: | 0.32 |
Caco-2 Permeability: | -4.772 | MDCK Permeability: | 0.00001320 |
Pgp-inhibitor: | 0.616 | Pgp-substrate: | 0.98 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.609 |
30% Bioavailability (F30%): | 0.983 |
Blood-Brain-Barrier Penetration (BBB): | 0.649 | Plasma Protein Binding (PPB): | 92.73% |
Volume Distribution (VD): | 1.817 | Fu: | 3.18% |
CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.119 |
CYP2C19-inhibitor: | 0.223 | CYP2C19-substrate: | 0.577 |
CYP2C9-inhibitor: | 0.154 | CYP2C9-substrate: | 0.152 |
CYP2D6-inhibitor: | 0.93 | CYP2D6-substrate: | 0.07 |
CYP3A4-inhibitor: | 0.887 | CYP3A4-substrate: | 0.189 |
Clearance (CL): | 8.925 | Half-life (T1/2): | 0.085 |
hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.822 |
Drug-inuced Liver Injury (DILI): | 0.019 | AMES Toxicity: | 0.001 |
Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.654 |
Skin Sensitization: | 0.983 | Carcinogencity: | 0.043 |
Eye Corrosion: | 0.511 | Eye Irritation: | 0.588 |
Respiratory Toxicity: | 0.97 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003782 | 0.767 | D07BSQ | 0.230 | ||||
ENC003731 | 0.567 | D02CNR | 0.226 | ||||
ENC003655 | 0.567 | D0F2AK | 0.224 | ||||
ENC003799 | 0.505 | D03VFL | 0.224 | ||||
ENC003150 | 0.402 | D04GJN | 0.222 | ||||
ENC003502 | 0.364 | D0V2JK | 0.221 | ||||
ENC001455 | 0.341 | D00AEQ | 0.220 | ||||
ENC002652 | 0.333 | D02CJX | 0.220 | ||||
ENC001827 | 0.333 | D0B4RU | 0.219 | ||||
ENC000770 | 0.333 | D0K0EK | 0.218 |