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CAS 174391-64-1 Tsugaric acid A molecular structure lightbox
CAS RN: 174391-64-1

Tsugaric acid A

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  • Product code: starshine_CAS174391-64-1
  • Purity/Analytical Methods: >99.0%
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174391-64-1 / (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

Standard CAS: 174391-64-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174391-64-1
Multi CAS
No
Molecular Formula
C32H50O4
Molecular Weight
498.700000
Exact Mass
498.370910
SMILES
CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O)C
InChI
InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)/t22?,23?,26?,27?,30-,31+,32-/m1/s1
InChIKey
FIWGZIBLJWZUEA-VOKVCYHDSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.81
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
144.39
TPSA
63.6

LogP / Solubility

WLOGP
8.11
MLOGP
7.18
XLogP3
8
Consensus LogP
7.76
Log S (ESOL)
-7.65
Class (ESOL)
Insoluble
Log S (Ali)
-9.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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