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CAS 63306-30-9 bruceoside A molecular structure lightbox
CAS RN: 63306-30-9

bruceoside A

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2 package records0 with current stock2 grade groups
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Batchno.20260303 1mg / 5mg Out of stock 8-10 business days Inquiry
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Batchno.20250701 5mg Out of stock Inquiry
  • Product code: starshine_CAS63306-30-9
  • Purity/Analytical Methods: >99.0%
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63306-30-9 / methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate

Standard CAS: 63306-30-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63306-30-9
Multi CAS
Yes
Molecular Formula
C32H42O16
Molecular Weight
682.700000
Exact Mass
682.247285
InChI
InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1
InChIKey
AKSGLPBROCFVSE-TUHDNREHSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
6
Molar refractivity
154.64
TPSA
245.04

LogP / Solubility

WLOGP
-2.37
MLOGP
-2.03
XLogP3
0.1
Consensus LogP
-1.43
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-8.57

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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