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CAS 124727-10-2 Quinovic acid 3-O-(6-deoxy-beta-D-glucopyranoside) 28-O-beta-D-glucopyranosyl ester molecular structure lightbox
CAS RN: 124727-10-2

Quinovic acid 3-O-(6-deoxy-beta-D-glucopyranoside) 28-O-beta-D-glucopyranosyl ester

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250728 5mg Out of stock 30 business days Inquiry
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Batchno.20250219 5mg Out of stock Inquiry
  • Product code: starshine_CAS124727-10-2
  • Purity/Analytical Methods: >99.0%
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124727-10-2 / (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid

Standard CAS: 124727-10-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124727-10-2
Multi CAS
No
Molecular Formula
C42H66O14
Molecular Weight
795.000000
Exact Mass
794.445257
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C42H66O14/c1-19-10-15-41(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)16-17-42(36(50)51)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1
InChIKey
AQLCKWUMMOZIEY-KZNIDIGNSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Fraction Csp3
0.9
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
8
Molar refractivity
198.02
TPSA
232.9

LogP / Solubility

WLOGP
2.26
MLOGP
2.06
XLogP3
3
Consensus LogP
2.44
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.43
Class (SILICOS-IT)
Insoluble

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)
-5.96

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
10

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