CAS RN: 122965-41-7
galloylpaeoniflorin
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS122965-41-7
- Purity/Analytical Methods: >99.0%
122965-41-7 / [(2R,3S,4S,5R,6S)-6-[[(1R,2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Basic Information
CAS
122965-41-7
Multi CAS
No
Molecular Formula
C30H32O15
Molecular Weight
632.600000
Exact Mass
632.174120
SMILES
C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O
InChI
InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-41-23(37)13-5-3-2-4-6-13)43-25-22(36)21(35)20(34)17(42-25)10-40-24(38)14-7-15(31)19(33)16(32)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3/t17-,18+,20-,21+,22-,25+,26-,27+,28+,29-,30-/m1/s1
InChIKey
KLFIUQCKSSAFFU-ANNBSXMPSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
7
Molar refractivity
143.41
TPSA
231.13
LogP / Solubility
WLOGP
-0.38
MLOGP
-0.28
XLogP3
-0.4
Consensus LogP
-0.35
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly 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)
-6.85
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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