(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL
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Identification
- Generic Name
- (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL
- DrugBank Accession Number
- DB08737
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 282.3337
Monoisotopic: 282.125594442 - Chemical Formula
- C18H18O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEstrogen receptor alpha Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
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- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 5-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-5 position of the flavonoid skeleton.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Flavonoids
- Sub Class
- Hydroxyflavonoids
- Direct Parent
- 5-hydroxyflavonoids
- Alternative Parents
- 4'-hydroxyflavonoids / Flavans / 1-benzopyrans / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Oxacyclic compounds / Hydrocarbon derivatives
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 4'-hydroxyflavonoid / 5-hydroxyflavonoid / Alkyl aryl ether / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Chromane
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FSYFYSFYUHBIHE-GLJUWKHASA-N
- InChI
- InChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1
- IUPAC Name
- (2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-13-ol
- SMILES
- [H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=CC=CC(O)=C21)C1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2pog
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0226 mg/mL ALOGPS logP 3.77 ALOGPS logP 4.11 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 9.35 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.69 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 80.5 m3·mol-1 Chemaxon Polarizability 30.04 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9943 Blood Brain Barrier + 0.8743 Caco-2 permeable + 0.6098 P-glycoprotein substrate Substrate 0.5421 P-glycoprotein inhibitor I Non-inhibitor 0.9602 P-glycoprotein inhibitor II Non-inhibitor 0.7878 Renal organic cation transporter Non-inhibitor 0.8079 CYP450 2C9 substrate Non-substrate 0.7568 CYP450 2D6 substrate Non-substrate 0.8654 CYP450 3A4 substrate Non-substrate 0.6478 CYP450 1A2 substrate Inhibitor 0.9371 CYP450 2C9 inhibitor Inhibitor 0.9048 CYP450 2D6 inhibitor Non-inhibitor 0.6896 CYP450 2C19 inhibitor Inhibitor 0.8962 CYP450 3A4 inhibitor Non-inhibitor 0.6566 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7809 Ames test Non AMES toxic 0.8104 Carcinogenicity Non-carcinogens 0.935 Biodegradation Not ready biodegradable 0.9549 Rat acute toxicity 2.7283 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8775 hERG inhibition (predictor II) Non-inhibitor 0.7453
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0190000000-b6304f7775b2c8462525 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-1330a2d4962f7eb862e9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001r-0590000000-52a17d20b92aa3042853 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0290000000-bed036b67cd65d85e2dd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0690-0920000000-03a6bf3981719f483576 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0kii-3890000000-953e8d3a1f713f54dbcb Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.96239 predictedDeepCCS 1.0 (2019) [M+H]+ 175.35793 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.27046 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEstrogen receptor alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissu...
- Gene Name
- ESR1
- Uniprot ID
- P03372
- Uniprot Name
- Estrogen receptor
- Molecular Weight
- 66215.45 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:34 / Updated at June 12, 2020 16:52