CAS RN: 91590-76-0
3β,7β,23-Trihydroxycucurbita-5,24-dien-19-al
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS91590-76-0
- Purity/Analytical Methods: >99.0%
91590-76-0 / 3,7-dihydroxy-17-(4-hydroxy-6-methylhept-5-en-2-yl)-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
Basic Information
CAS
91590-76-0
Multi CAS
Yes
Molecular Formula
C30H48O4
Molecular Weight
472.700000
Exact Mass
472.355260
InChI
InChI=1S/C30H48O4/c1-18(2)14-20(32)15-19(3)21-10-11-29(7)26-24(33)16-23-22(8-9-25(34)27(23,4)5)30(26,17-31)13-12-28(21,29)6/h14,16-17,19-22,24-26,32-34H,8-13,15H2,1-7H3/t19-,20+,21-,22-,24+,25+,26+,28-,29+,30-/m1/s1
InChIKey
QBXNBPFTVLJTMK-MKVXWLNSSA-N
Physical Properties
Melting Point
125 - 128 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
135.98
TPSA
77.76
LogP / Solubility
WLOGP
5.46
MLOGP
4.83
XLogP3
5.3
Consensus LogP
5.2
Log S (ESOL)
-5.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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