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CAS 199796-12-8 Liguiritigenin-7-O-D-apiosyl-4’-O-D-glucoside molecular structure lightbox
CAS RN: 199796-12-8

Liguiritigenin-7-O-D-apiosyl-4’-O-D-glucoside

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260203 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS199796-12-8
  • Purity/Analytical Methods: >99.0%
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199796-12-8 / (2S)-7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

Standard CAS: 199796-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199796-12-8
Multi CAS
No
Molecular Formula
C26H30O13
Molecular Weight
550.500000
Exact Mass
550.168641
SMILES
C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C26H30O13/c27-9-19-20(30)21(31)22(32)24(39-19)36-13-3-1-12(2-4-13)17-8-16(29)15-6-5-14(7-18(15)38-17)37-25-23(33)26(34,10-28)11-35-25/h1-7,17,19-25,27-28,30-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1
InChIKey
KEABDZDFSMGRQX-DWMQJYMWSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
7
Molar refractivity
128.01
TPSA
204.83

LogP / Solubility

WLOGP
-1.61
MLOGP
-1.37
XLogP3
-1
Consensus LogP
-1.33
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-7.22

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

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