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CAS 105471-98-5 Desrhamnosyl isoacteoside molecular structure lightbox
CAS RN: 105471-98-5

Desrhamnosyl isoacteoside

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  • Product code: starshine_CAS105471-98-5
  • Purity/Analytical Methods: >99.0%
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105471-98-5 / [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Calceolarioside B | [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | B4UBY23XZJ

Standard CAS: 105471-98-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105471-98-5
Multi CAS
Yes
Molecular Formula
C23H26O11
Molecular Weight
478.400000
Exact Mass
478.147512
SMILES
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O
InChI
InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1
InChIKey
LFKQVVDFNHDYNK-FOXCETOMSA-N
Synonyms
Calceolarioside B [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate B4UBY23XZJ DTXSID70414938 ((2R,3S,4S,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
7
Molar refractivity
115.87
TPSA
186.37

LogP / Solubility

WLOGP
0.13
MLOGP
0.15
XLogP3
0.6
Consensus LogP
0.29
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-5.54

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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