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Name |
Guaia-3,10(14)-dien-11-ol
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Molecular Formula | C15H24O | |
IUPAC Name* |
2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol
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SMILES |
CC1=CC[C@H]2[C@H]1C[C@H](CCC2=C)C(C)(C)O
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InChI |
InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h6,12-14,16H,1,5,7-9H2,2-4H3/t12-,13+,14-/m0/s1
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InChIKey |
KOMASUWOXAIAJL-MJBXVCDLSA-N
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Synonyms |
Guaia-3,10(14)-dien-11-ol
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CAS | NA | |
PubChem CID | 15227485 | |
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: | 220.35 | ALogp: | 2.5 |
HBD: | 1 | HBA: | 1 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
Heavy Atoms: | 16 | QED Weighted: | 0.65 |
Caco-2 Permeability: | -4.396 | MDCK Permeability: | 0.00001340 |
Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.977 |
30% Bioavailability (F30%): | 0.914 |
Blood-Brain-Barrier Penetration (BBB): | 0.296 | Plasma Protein Binding (PPB): | 83.29% |
Volume Distribution (VD): | 1.368 | Fu: | 13.57% |
CYP1A2-inhibitor: | 0.127 | CYP1A2-substrate: | 0.262 |
CYP2C19-inhibitor: | 0.067 | CYP2C19-substrate: | 0.67 |
CYP2C9-inhibitor: | 0.14 | CYP2C9-substrate: | 0.435 |
CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.542 |
CYP3A4-inhibitor: | 0.124 | CYP3A4-substrate: | 0.275 |
Clearance (CL): | 11.262 | Half-life (T1/2): | 0.198 |
hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.234 |
Drug-inuced Liver Injury (DILI): | 0.127 | AMES Toxicity: | 0.006 |
Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.738 |
Skin Sensitization: | 0.162 | Carcinogencity: | 0.761 |
Eye Corrosion: | 0.181 | Eye Irritation: | 0.877 |
Respiratory Toxicity: | 0.379 |
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