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CAS 1575672-58-0 1575672-58-0 molecular structure lightbox
CAS RN: 1575672-58-0

1575672-58-0

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Batchno.20260607 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1575672-58-0
  • Purity/Analytical Methods: >99.0%
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1575672-58-0 / [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 1575672-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1575672-58-0
Multi CAS
No
Molecular Formula
C42H46O23
Molecular Weight
918.800000
Exact Mass
918.242988
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O
InChI
InChI=1S/C42H46O23/c1-15-28(49)34(55)39(65-41-36(57)33(54)30(51)25(63-41)14-58-26(48)9-4-16-2-6-18(44)7-3-16)42(59-15)64-38-31(52)27-22(47)11-19(60-40-35(56)32(53)29(50)24(13-43)62-40)12-23(27)61-37(38)17-5-8-20(45)21(46)10-17/h2-12,15,24-25,28-30,32-36,39-47,49-51,53-57H,13-14H2,1H3/b9-4+/t15-,24+,25+,28-,29+,30+,32-,33-,34+,35+,36+,39+,40+,41-,42-/m0/s1
InChIKey
SHRUKDVTMUBNTL-XJRUTDMXSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
22
Fraction Csp3
0.43
Rotatable bonds
12
H-bond acceptors
23
H-bond donors
13
Molar refractivity
213.94
TPSA
374.88

LogP / Solubility

WLOGP
-2.24
MLOGP
-1.89
XLogP3
-0.8
Consensus LogP
-1.64
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
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)
-9.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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