CAS RN: 56973-66-1
9,9′-Di-O-(E)-feruloylsecoisolariciresil
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS56973-66-1
- Purity/Analytical Methods: >99.0%
56973-66-1 / [(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Basic Information
CAS
56973-66-1
Multi CAS
Yes
Molecular Formula
C40H42O12
Molecular Weight
714.800000
Exact Mass
714.267627
InChI
InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9+,16-10+/t29-,30-/m0/s1
InChIKey
MOFDLYLEJWQRHD-KYHQCPCQSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
24
Fraction Csp3
0.25
Rotatable bonds
17
H-bond acceptors
12
H-bond donors
4
Molar refractivity
193.01
TPSA
170.44
LogP / Solubility
WLOGP
6.07
MLOGP
5.41
XLogP3
7.1
Consensus LogP
6.19
Log S (ESOL)
-7.32
Class (ESOL)
Insoluble
Log S (Ali)
-9.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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