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CAS 17331-72-5 Isorhamnetin 7-O-α-L-rhamnoside molecular structure lightbox
CAS RN: 17331-72-5

Isorhamnetin 7-O-α-L-rhamnoside

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251104 5mg Out of stock 8-10 business days Inquiry
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Batchno.20250421 5mg Out of stock Inquiry
  • Product code: starshine_CAS17331-72-5
  • Purity/Analytical Methods: >99.0%
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17331-72-5 / 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Standard CAS: 17331-72-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17331-72-5
Multi CAS
No
Molecular Formula
C22H22O11
Molecular Weight
462.400000
Exact Mass
462.116212
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)OC)O)O)O)O
InChI
InChI=1S/C22H22O11/c1-8-16(25)18(27)20(29)22(31-8)32-10-6-12(24)15-14(7-10)33-21(19(28)17(15)26)9-3-4-11(23)13(5-9)30-2/h3-8,16,18,20,22-25,27-29H,1-2H3/t8-,16-,18+,20+,22-/m0/s1
InChIKey
XLQFMBLUUSGXQY-FDTPGTFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
6
Molar refractivity
112.45
TPSA
179.28

LogP / Solubility

WLOGP
0.79
MLOGP
0.73
XLogP3
1.2
Consensus LogP
0.91
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-4.98

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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