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CAS 111957-48-3 kaempferol 3-O-alpha-L-[6”’-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside] molecular structure lightbox
CAS RN: 111957-48-3

kaempferol 3-O-alpha-L-[6”’-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]

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  • Product code: starshine_CAS111957-48-3
  • Purity/Analytical Methods: >99.0%
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111957-48-3 / [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-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

Kaempferol-3-O-(6'''-trans-p-coumaroyl-2''-glucosyl)rhamnoside | 7NMJ4SI4P6 | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-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: 111957-48-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111957-48-3
Multi CAS
Yes
Molecular Formula
C36H36O17
Molecular Weight
740.700000
Exact Mass
740.195250
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[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/C36H36O17/c1-15-26(42)30(46)34(53-35-31(47)29(45)27(43)23(51-35)14-48-24(41)11-4-16-2-7-18(37)8-3-16)36(49-15)52-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+/t15-,23+,26-,27+,29-,30+,31+,34+,35-,36-/m0/s1
InChIKey
KAJMZANRKFVVKV-RGXKZFLBSA-N
Synonyms
Kaempferol-3-O-(6'''-trans-p-coumaroyl-2''-glucosyl)rhamnoside 7NMJ4SI4P6 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-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 DTXSID001099303 4H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-(6-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
22
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
17
H-bond donors
9
Molar refractivity
179.55
TPSA
275.5

LogP / Solubility

WLOGP
0.58
MLOGP
0.57
XLogP3
1.4
Consensus LogP
0.85
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.03
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)
-6.83

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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