CAS RN: 115063-39-3
DESMETHYLXANTHOHUMOL
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS115063-39-3
- Purity/Analytical Methods: >99.0%
115063-39-3 / (E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SCHEMBL1023989 | QEA06339 | 2',4',6',4-tetrahydroxy-3'-prenylchalcone
Basic Information
CAS
115063-39-3
Multi CAS
Yes
Molecular Formula
C20H20O5
Molecular Weight
340.400000
Exact Mass
340.131074
SMILES
CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C
InChI
InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+
InChIKey
FUSADYLVRMROPL-UXBLZVDNSA-N
Synonyms
SCHEMBL1023989
QEA06339
2',4',6',4-tetrahydroxy-3'-prenylchalcone
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
4
Molar refractivity
96.04
TPSA
97.99
LogP / Solubility
WLOGP
3.91
MLOGP
3.46
XLogP3
4.7
Consensus LogP
4.02
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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