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CAS 137018-33-8 “3””,4″”-Di-O-acetyl-2″”,6″”-di-O-p-couMaroylastragalin” molecular structure lightbox
CAS RN: 137018-33-8

“3””,4″”-Di-O-acetyl-2″”,6″”-di-O-p-couMaroylastragalin”

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2 package records0 with current stock2 grade groups
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Batchno.20250123 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS137018-33-8
  • Purity/Analytical Methods: >99.0%
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137018-33-8 / [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 137018-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137018-33-8
Multi CAS
No
Molecular Formula
C43H36O17
Molecular Weight
824.700000
Exact Mass
824.195250
SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)/C=C/C2=CC=C(C=C2)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC=C(C=C6)O
InChI
InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8+/t33-,39-,41+,42-,43+/m1/s1
InChIKey
IFLHDGGEJKVLAF-FEMPFSAESA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
28
Fraction Csp3
0.19
Rotatable bonds
12
H-bond acceptors
17
H-bond donors
5
Molar refractivity
208.43
TPSA
255.02

LogP / Solubility

WLOGP
4.84
MLOGP
4.33
XLogP3
5.9
Consensus LogP
5.02
Log S (ESOL)
-7.55
Class (ESOL)
Insoluble
Log S (Ali)
-9.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.32

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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