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CAS 1456598-64-3 2′-O-Benzoylpaeoniflorin molecular structure lightbox
CAS RN: 1456598-64-3

2′-O-Benzoylpaeoniflorin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250503 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1456598-64-3
  • Purity/Analytical Methods: >99.0%
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1456598-64-3 / [3-[3-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

Standard CAS: 1456598-64-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1456598-64-3
Multi CAS
No
Molecular Formula
C30H32O12
Molecular Weight
584.600000
Exact Mass
584.189376
SMILES
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)OC(=O)C7=CC=CC=C7)O
InChI
InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-37-23(34)16-8-4-2-5-9-16)40-25-22(21(33)20(32)18(13-31)38-25)39-24(35)17-10-6-3-7-11-17/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3
InChIKey
LYPYOTHXDUDQAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
4
Molar refractivity
138.42
TPSA
170.44

LogP / Solubility

WLOGP
0.51
MLOGP
0.49
XLogP3
1.2
Consensus LogP
0.73
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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)
-5.93

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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