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CAS 143061-65-8 Quercetin 3-O-β-D-(6”-p-coumaroyl)glucopyranosyl(1-2)-α-L-rhamnopyranoside molecular structure lightbox
CAS RN: 143061-65-8

Quercetin 3-O-β-D-(6”-p-coumaroyl)glucopyranosyl(1-2)-α-L-rhamnopyranoside

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250207 5mg Out of stock 15 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260502 10mg In stock Shanghai Inquiry
Batchno.20251121 1mg In stock Shanghai Inquiry
Batchno.20250421 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS143061-65-8
  • Purity/Analytical Methods: >99.0%
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143061-65-8 / [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 143061-65-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143061-65-8
Multi CAS
No
Molecular Formula
C36H36O18
Molecular Weight
756.700000
Exact Mass
756.190164
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O
InChI
InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+/t14-,23+,26-,27+,29-,30+,31+,34+,35-,36-/m0/s1
InChIKey
LSMKTLJKBSXMMR-WLKGHKDFSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
22
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
18
H-bond donors
10
Molar refractivity
181.21
TPSA
295.73

LogP / Solubility

WLOGP
0.28
MLOGP
0.32
XLogP3
1
Consensus LogP
0.53
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
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)
-7.13

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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