CAS RN: 117278-74-7
tangshenoside I
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250923 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS117278-74-7
- Purity/Analytical Methods: >99.0%
117278-74-7 / (3S)-5-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
Basic Information
CAS
117278-74-7
Multi CAS
Yes
Molecular Formula
C29H42O18
Molecular Weight
678.600000
Exact Mass
678.237114
SMILES
C[C@](CC(=O)O)(CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C29H42O18/c1-29(9-18(32)33,47-28-25(40)23(38)21(36)17(12-31)45-28)10-19(34)43-6-4-5-13-7-14(41-2)26(15(8-13)42-3)46-27-24(39)22(37)20(35)16(11-30)44-27/h4-5,7-8,16-17,20-25,27-28,30-31,35-40H,6,9-12H2,1-3H3,(H,32,33)/b5-4+/t16-,17-,20-,21-,22+,23+,24-,25-,27+,28+,29+/m1/s1
InChIKey
ABKPQICIFGNRAA-FPFGLZQYSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
6
Fraction Csp3
0.66
Rotatable bonds
15
H-bond acceptors
17
H-bond donors
9
Molar refractivity
154.06
TPSA
280.82
LogP / Solubility
WLOGP
-3.12
MLOGP
-2.69
XLogP3
-2.6
Consensus LogP
-2.8
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly 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)
-9.08
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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