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Name |
3-O-methyl-epimacowine
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Molecular Formula | C17H21NO3 | |
IUPAC Name* |
(1S,10R,12S)-4,12-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-5-ol
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SMILES |
CO[C@H]1C[C@@H]2[C@@]3(CCN2CC4=CC(=C(C=C43)OC)O)C=C1
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InChI |
InChI=1S/C17H21NO3/c1-20-12-3-4-17-5-6-18(16(17)8-12)10-11-7-14(19)15(21-2)9-13(11)17/h3-4,7,9,12,16,19H,5-6,8,10H2,1-2H3/t12-,16-,17-/m1/s1
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InChIKey |
LJYZWRHUXSEXAW-CSMYWGQOSA-N
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Synonyms |
3-O-methyl-epimacowine
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CAS | NA | |
PubChem CID | 102125340 | |
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: | 287.35 | ALogp: | 2.0 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 41.9 | Aromatic Rings: | 4 |
Heavy Atoms: | 21 | QED Weighted: | 0.849 |
Caco-2 Permeability: | -4.677 | MDCK Permeability: | 0.00001650 |
Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.914 |
Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.009 |
30% Bioavailability (F30%): | 0.932 |
Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 29.47% |
Volume Distribution (VD): | 2.735 | Fu: | 64.58% |
CYP1A2-inhibitor: | 0.049 | CYP1A2-substrate: | 0.672 |
CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.863 |
CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.433 |
CYP2D6-inhibitor: | 0.407 | CYP2D6-substrate: | 0.864 |
CYP3A4-inhibitor: | 0.172 | CYP3A4-substrate: | 0.677 |
Clearance (CL): | 15.509 | Half-life (T1/2): | 0.713 |
hERG Blockers: | 0.258 | Human Hepatotoxicity (H-HT): | 0.433 |
Drug-inuced Liver Injury (DILI): | 0.131 | AMES Toxicity: | 0.118 |
Rat Oral Acute Toxicity: | 0.383 | Maximum Recommended Daily Dose: | 0.934 |
Skin Sensitization: | 0.117 | Carcinogencity: | 0.822 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.013 |
Respiratory Toxicity: | 0.882 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001089 | 0.425 | D0R9VR | 0.395 | ||||
ENC002961 | 0.404 | D0J4IX | 0.284 | ||||
ENC001059 | 0.283 | D03DIG | 0.281 | ||||
ENC001367 | 0.276 | D09PJX | 0.278 | ||||
ENC001537 | 0.269 | D01FFA | 0.276 | ||||
ENC005762 | 0.269 | D03SKD | 0.263 | ||||
ENC003973 | 0.266 | D09OBB | 0.255 | ||||
ENC004159 | 0.262 | D0T6RC | 0.255 | ||||
ENC004160 | 0.262 | D03XES | 0.253 | ||||
ENC004161 | 0.262 | D02DKD | 0.250 |