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CAS 100291-86-9 apiopaeonoside molecular structure lightbox
CAS RN: 100291-86-9

apiopaeonoside

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260213 10mg In stock Shanghai Inquiry
Batchno.20250428 25mg Out of stock Inquiry
Batchno.20250630 50mg Out of stock Inquiry
  • Product code: starshine_CAS100291-86-9
  • Purity/Analytical Methods: >99.0%
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100291-86-9 / 1-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanone

DTXSID40905328 | 2-Acetyl-5-methoxyphenyl 6-O-(3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)hexopyranoside | 2-Acetyl-5-methoxyphenyl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside

Standard CAS: 100291-86-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100291-86-9
Multi CAS
Yes
Molecular Formula
C20H28O12
Molecular Weight
460.400000
Exact Mass
460.158076
SMILES
CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
InChI
InChI=1S/C20H28O12/c1-9(22)11-4-3-10(28-2)5-12(11)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3
InChIKey
IRLNKOAURQPXIQ-UHFFFAOYSA-N
Synonyms
DTXSID40905328 2-Acetyl-5-methoxyphenyl 6-O-(3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)hexopyranoside 2-Acetyl-5-methoxyphenyl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside RefChem:1062088 DTXCID101334433

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
6
Molar refractivity
104.04
TPSA
184.6

LogP / Solubility

WLOGP
-2.46
MLOGP
-2.13
XLogP3
-2.4
Consensus LogP
-2.33
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-7.27

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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