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CAS 38337-25-6 3-O-β-D-Glucopyranosylplatycodigenin molecular structure lightbox
CAS RN: 38337-25-6

3-O-β-D-Glucopyranosylplatycodigenin

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  • Product code: starshine_CAS38337-25-6
  • Purity/Analytical Methods: >99.0%
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38337-25-6 / (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 38337-25-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
38337-25-6
Multi CAS
Yes
Molecular Formula
C36H58O12
Molecular Weight
682.800000
Exact Mass
682.392827
InChI
InChI=1S/C36H58O12/c1-31(2)10-11-36(30(45)46)19(12-31)18-6-7-22-32(3)13-20(40)28(48-29-27(44)26(43)25(42)21(15-37)47-29)35(16-38,17-39)23(32)8-9-33(22,4)34(18,5)14-24(36)41/h6,19-29,37-44H,7-17H2,1-5H3,(H,45,46)/t19-,20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32+,33+,34+,36+/m0/s1
InChIKey
HPVWWHYNAAZHQR-KNSUCORESA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.92
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
9
Molar refractivity
170.92
TPSA
217.6

LogP / Solubility

WLOGP
0.94
MLOGP
0.89
XLogP3
1.9
Consensus LogP
1.24
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
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)
-6.21

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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