CAS RN: 2081098-85-1
16-Desoxycucurbitacin V
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS2081098-85-1
- Purity/Analytical Methods: >99.0%
2081098-85-1 / (3S,8S,9R,10R,13R,14S,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Basic Information
CAS
2081098-85-1
Multi CAS
No
Molecular Formula
C30H48O4
Molecular Weight
472.700000
Exact Mass
472.355260
SMILES
C[C@@]12CC[C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)[C@](C)(C/C=C/C(C)(C)O)O
InChI
InChI=1S/C30H48O4/c1-25(2,33)15-9-16-29(7,34)21-14-17-27(5)22-12-10-19-20(11-13-23(31)26(19,3)4)30(22,8)24(32)18-28(21,27)6/h9-10,15,20-23,31,33-34H,11-14,16-18H2,1-8H3/b15-9+/t20-,21+,22+,23+,27+,28-,29+,30+/m1/s1
InChIKey
ZGPQRNOLHWQHKO-VJKGUMCCSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
136.05
TPSA
77.76
LogP / Solubility
WLOGP
5.6
MLOGP
4.96
XLogP3
4.3
Consensus LogP
4.95
Log S (ESOL)
-6.03
Class (ESOL)
Insoluble
Log S (Ali)
-7.48
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)
-1.63
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
7
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