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CAS 142674-16-6 6-Hydroxykaempferol 3,6-diglucoside molecular structure lightbox
CAS RN: 142674-16-6

6-Hydroxykaempferol 3,6-diglucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250504 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS142674-16-6
  • Purity/Analytical Methods: >99.0%
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142674-16-6 / 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one

Standard CAS: 142674-16-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142674-16-6
Multi CAS
No
Molecular Formula
C27H30O17
Molecular Weight
626.500000
Exact Mass
626.148299
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C27H30O17/c28-6-12-15(32)19(36)21(38)26(41-12)43-24-10(31)5-11-14(17(24)34)18(35)25(23(40-11)8-1-3-9(30)4-2-8)44-27-22(39)20(37)16(33)13(7-29)42-27/h1-5,12-13,15-16,19-22,26-34,36-39H,6-7H2/t12-,13-,15-,16-,19+,20+,21-,22-,26+,27+/m1/s1
InChIKey
GIHCVNUAKOTVCJ-DGCOUUTESA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
17
H-bond donors
11
Molar refractivity
141.7
TPSA
289.66

LogP / Solubility

WLOGP
-3.07
MLOGP
-2.65
XLogP3
-1.4
Consensus LogP
-2.37
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately 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)
-8.72

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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