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CAS 1219001-04-3 5,6,7,40-tetrahydroxyisoflavone-6,7-di-O-β-D-glucopyranoside molecular structure lightbox
CAS RN: 1219001-04-3

5,6,7,40-tetrahydroxyisoflavone-6,7-di-O-β-D-glucopyranoside

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260512 1mg Out of stock 8-10 business days Inquiry
Batchno.20260314 1mg Out of stock Inquiry
  • Product code: starshine_CAS1219001-04-3
  • Purity/Analytical Methods: >99.0%
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1219001-04-3 / 5-hydroxy-3-(4-hydroxyphenyl)-6,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one

Standard CAS: 1219001-04-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219001-04-3
Multi CAS
No
Molecular Formula
C27H30O16
Molecular Weight
610.500000
Exact Mass
610.153385
SMILES
C1=CC(=CC=C1C2=COC3=CC(=C(C(=C3C2=O)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)CO)O)O)O)O
InChI
InChI=1S/C27H30O16/c28-6-14-18(32)21(35)23(37)26(41-14)40-13-5-12-16(17(31)11(8-39-12)9-1-3-10(30)4-2-9)20(34)25(13)43-27-24(38)22(36)19(33)15(7-29)42-27/h1-5,8,14-15,18-19,21-24,26-30,32-38H,6-7H2/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27+/m1/s1
InChIKey
UZFVFMDEGBUPFO-ZZZQZPNGSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
16
H-bond donors
10
Molar refractivity
140.04
TPSA
269.43

LogP / Solubility

WLOGP
-2.77
MLOGP
-2.39
XLogP3
-1.3
Consensus LogP
-2.15
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
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)
-8.41

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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