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CAS 145919-39-7 Peonidin-3-O-[6-O-(E)-Caffeoyl-2-O-{6-O-Caffeoyl-β-D-glucoside}-β-D-glucoside]-5-O-β-D-glucoside molecular structure lightbox
CAS RN: 145919-39-7

Peonidin-3-O-[6-O-(E)-Caffeoyl-2-O-{6-O-Caffeoyl-β-D-glucoside}-β-D-glucoside]-5-O-β-D-glucoside

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260531 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS145919-39-7
  • Purity/Analytical Methods: >99.0%
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145919-39-7 / [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Standard CAS: 145919-39-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145919-39-7
Multi CAS
No
Molecular Formula
C52H55O27+
Molecular Weight
1112.000000
Exact Mass
1111.293071
SMILES
COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O
InChI
InChI=1S/C52H54O27/c1-70-33-14-23(6-9-28(33)57)48-34(17-25-31(73-48)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50)75-52-49(45(67)42(64)37(78-52)20-72-39(61)11-5-22-3-8-27(56)30(59)13-22)79-51-47(69)44(66)41(63)36(77-51)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1
InChIKey
JKWOUUZKKXXXBN-NELIWPSSSA-O

Computed Properties

Structural Parameters

Heavy atom count
79
Aromatic heavy atom count
28
Fraction Csp3
0.37
Rotatable bonds
17
H-bond acceptors
26
H-bond donors
15
Molar refractivity
262.72
TPSA
431.96

LogP / Solubility

WLOGP
-0.67
MLOGP
-0.48
XLogP3
-0.67
Consensus LogP
-0.61
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.37
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)
-9.98

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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