CAS RN: 204935-85-3
3,7,4′-Trihydroxy-5-methoxy-8-prenylflavanone, (2R,3R)-
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS204935-85-3
- Purity/Analytical Methods: >99.0%
204935-85-3 / (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Basic Information
CAS
204935-85-3
Multi CAS
No
Molecular Formula
C21H22O6
Molecular Weight
370.400000
Exact Mass
370.141638
SMILES
CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)C
InChI
InChI=1S/C21H22O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,19-20,22-23,25H,9H2,1-3H3/t19-,20+/m0/s1
InChIKey
CTUJEHJOZXGIIE-VQTJNVASSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
99.61
TPSA
96.22
LogP / Solubility
WLOGP
3.29
MLOGP
2.92
XLogP3
3.5
Consensus LogP
3.24
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
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
Yes
Log Kp (skin permeation)
-2.64
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
3.5
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4,7-ANHYDRO-2,3-DIDEOXY-7R-C-PHENYL-D-XYLO-HEPTONIC ACID, METHYL ESTER
- CAS RN: 204975-45-1
- Product Code: starshine_CAS204975-45-1
- Purity/Analytical method: >99.0%
