CAS RN: 1245572-24-0
6′-O-cinnamoyl harpagide
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1245572-24-0
- Purity/Analytical Methods: >99.0%
1245572-24-0 / [(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5S,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
Basic Information
CAS
1245572-24-0
Multi CAS
No
Molecular Formula
C24H30O11
Molecular Weight
494.500000
Exact Mass
494.178812
SMILES
C[C@@]1(C[C@@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=CC=C4)O)O)O)O)O)O
InChI
InChI=1S/C24H30O11/c1-23(30)11-15(25)24(31)9-10-32-22(20(23)24)35-21-19(29)18(28)17(27)14(34-21)12-33-16(26)8-7-13-5-3-2-4-6-13/h2-10,14-15,17-22,25,27-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1
InChIKey
KIYJOXJZHKKVBS-FMHLWDFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
6
Molar refractivity
117.9
TPSA
175.37
LogP / Solubility
WLOGP
-1.2
MLOGP
-1.02
XLogP3
-1.2
Consensus LogP
-1.14
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.59
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
8
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