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CAS 184103-78-4 Benzoylalbiflorin molecular structure lightbox
CAS RN: 184103-78-4

Benzoylalbiflorin

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Batchno.20250313 10mg Out of stock Inquiry
  • Product code: starshine_CAS184103-78-4
  • Purity/Analytical Methods: >99.0%
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184103-78-4 / [(2R,3S,4S,5R,6S)-6-[[(1R,3R,4R,6S,9S)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Standard CAS: 184103-78-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
184103-78-4
Multi CAS
No
Molecular Formula
C30H32O12
Molecular Weight
584.600000
Exact Mass
584.189376
SMILES
C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)O)O)O)O
InChI
InChI=1S/C30H32O12/c1-28-13-19(31)18-12-30(28,29(18,27(37)42-28)15-39-25(36)17-10-6-3-7-11-17)41-26-23(34)22(33)21(32)20(40-26)14-38-24(35)16-8-4-2-5-9-16/h2-11,18-23,26,31-34H,12-15H2,1H3
InChIKey
ZHQGREQIJCCKHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
4
Molar refractivity
139.61
TPSA
178.28

LogP / Solubility

WLOGP
0.35
MLOGP
0.35
XLogP3
0.7
Consensus LogP
0.47
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
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)
-6.04

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
10

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