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CAS 260413-62-5 ligustroflavone molecular structure lightbox
CAS RN: 260413-62-5

ligustroflavone

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250621 100mg In stock Shanghai Inquiry
Batchno.20260523 10mg In stock Shanghai Inquiry
Batchno.20250902 250mg In stock Shanghai Inquiry
Batchno.20250129 25mg In stock Shanghai Inquiry
Batchno.20251017 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS260413-62-5
  • Purity/Analytical Methods: >99.0%
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260413-62-5 / 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

Standard CAS: 260413-62-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
260413-62-5
Multi CAS
No
Molecular Formula
C33H40O18
Molecular Weight
724.700000
Exact Mass
724.221464
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H40O18/c1-11-22(37)25(40)28(43)31(46-11)45-10-20-24(39)27(42)30(51-32-29(44)26(41)23(38)12(2)47-32)33(50-20)48-15-7-16(35)21-17(36)9-18(49-19(21)8-15)13-3-5-14(34)6-4-13/h3-9,11-12,20,22-35,37-44H,10H2,1-2H3/t11-,12-,20+,22-,23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33+/m0/s1
InChIKey
NULBHTHMVOCGOE-ZBCCAYPVSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
16
Fraction Csp3
0.55
Rotatable bonds
8
H-bond acceptors
18
H-bond donors
10
Molar refractivity
168.09
TPSA
287.89

LogP / Solubility

WLOGP
-2.25
MLOGP
-1.91
XLogP3
-1.9
Consensus LogP
-2.02
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly 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)
-8.74

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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