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CAS 2220243-41-2 “3””-O-Desmethylspinorhamnoside” molecular structure lightbox
CAS RN: 2220243-41-2

“3””-O-Desmethylspinorhamnoside”

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250515 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2220243-41-2
  • Purity/Analytical Methods: >99.0%
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2220243-41-2 / 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-8-(2-hydroxypropan-2-yl)-2-(4-methoxyphenyl)furo[2,3-h]chromen-4-one

Standard CAS: 2220243-41-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2220243-41-2
Multi CAS
No
Molecular Formula
C33H38O15
Molecular Weight
674.600000
Exact Mass
674.221071
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC5=C4C=C(O5)C(C)(C)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
InChI
InChI=1S/C33H38O15/c1-12-21(35)24(38)26(40)31(43-12)48-30-25(39)22(36)13(2)44-32(30)47-29-23(37)20-17(34)11-18-16(10-19(45-18)33(3,4)41)28(20)46-27(29)14-6-8-15(42-5)9-7-14/h6-13,21-22,24-26,30-32,34-36,38-41H,1-5H3/t12-,13-,21-,22-,24+,25+,26+,30+,31-,32-/m0/s1
InChIKey
HZYVKPMTUKWUOG-CYDBVHSLSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
19
Fraction Csp3
0.48
Rotatable bonds
7
H-bond acceptors
15
H-bond donors
7
Molar refractivity
165.36
TPSA
231.11

LogP / Solubility

WLOGP
1.21
MLOGP
1.12
XLogP3
0.9
Consensus LogP
1.08
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly 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)
-5.98

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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