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CAS 1135141-79-5 7β-Hydroxycucurbitacin B molecular structure lightbox
CAS RN: 1135141-79-5

7β-Hydroxycucurbitacin B

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  • Product code: starshine_CAS1135141-79-5
  • Purity/Analytical Methods: >99.0%
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1135141-79-5 / [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate

7beta-hydroxycucurbitacin B | ((E,6R)-6-hydroxy-2-methyl-5-oxo-6-((2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)hept-3-en-2-yl) acetate | [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate

Standard CAS: 1135141-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1135141-79-5
Multi CAS
No
Molecular Formula
C32H46O9
Molecular Weight
574.700000
Exact Mass
574.314183
SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2[C@H](C=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)O)C)C)C)O)O
InChI
InChI=1S/C32H46O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h10-12,18-21,24-25,34-36,40H,13-15H2,1-9H3/b11-10+/t18-,19+,20+,21-,24+,25+,29+,30-,31-,32+/m1/s1
InChIKey
JWTLSWGHJPRCIB-JLEYTYLISA-N
Synonyms
7beta-hydroxycucurbitacin B ((E,6R)-6-hydroxy-2-methyl-5-oxo-6-((2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)hept-3-en-2-yl) acetate [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate 7b-Hydroxycucurbitacin b RefChem:106646

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
4
Molar refractivity
149.16
TPSA
158.43

LogP / Solubility

WLOGP
2.47
MLOGP
2.22
XLogP3
1.5
Consensus LogP
2.06
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.05
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
No
Log Kp (skin permeation)
-4.47

Drug-likeness / Medicinal Chemistry

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

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