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Name |
Smardaesidin F
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Molecular Formula | C19H28O4 | |
IUPAC Name* |
(2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
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SMILES |
C[C@@]1(CC[C@@]2(C3=C(C(=O)[C@@H]([C@@]2(C1)O)O)C(CCC3)(C)C)O)C=C
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InChI |
InChI=1S/C19H28O4/c1-5-17(4)9-10-18(22)12-7-6-8-16(2,3)13(12)14(20)15(21)19(18,23)11-17/h5,15,21-23H,1,6-11H2,2-4H3/t15-,17-,18-,19+/m0/s1
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InChIKey |
SLJLRTXXPOAPDF-DSLXNQLJSA-N
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Synonyms |
Smardaesidin F; CHEBI:69492; Q27137831
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CAS | NA | |
PubChem CID | 56599465 | |
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 320.4 | ALogp: | 2.0 |
HBD: | 3 | HBA: | 4 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 77.8 | Aromatic Rings: | 3 |
Heavy Atoms: | 23 | QED Weighted: | 0.649 |
Caco-2 Permeability: | -4.732 | MDCK Permeability: | 0.00002210 |
Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.008 |
30% Bioavailability (F30%): | 0.004 |
Blood-Brain-Barrier Penetration (BBB): | 0.95 | Plasma Protein Binding (PPB): | 84.52% |
Volume Distribution (VD): | 0.673 | Fu: | 14.71% |
CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.853 |
CYP2C19-inhibitor: | 0.161 | CYP2C19-substrate: | 0.792 |
CYP2C9-inhibitor: | 0.137 | CYP2C9-substrate: | 0.089 |
CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.04 |
CYP3A4-inhibitor: | 0.917 | CYP3A4-substrate: | 0.804 |
Clearance (CL): | 2.979 | Half-life (T1/2): | 0.031 |
hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.379 |
Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.014 |
Rat Oral Acute Toxicity: | 0.837 | Maximum Recommended Daily Dose: | 0.934 |
Skin Sensitization: | 0.123 | Carcinogencity: | 0.964 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.02 |
Respiratory Toxicity: | 0.961 |
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