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CAS 50298-90-3 Cucurbitacin IIb molecular structure lightbox
CAS RN: 50298-90-3

Cucurbitacin IIb

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  • Product code: starshine_CAS50298-90-3
  • Purity/Analytical Methods: >99.0%
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50298-90-3 / (2S,3S,8S,9R,10R,13R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Standard CAS: 50298-90-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50298-90-3
Multi CAS
Yes
Molecular Formula
C30H48O7
Molecular Weight
520.700000
Exact Mass
520.340004
InChI
InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
InChIKey
VVBWBGOEAVGFTN-LPQIEKFGSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.87
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
5
Molar refractivity
139.31
TPSA
135.29

LogP / Solubility

WLOGP
2.94
MLOGP
2.63
XLogP3
2
Consensus LogP
2.52
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.09
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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