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CAS 54928-05-1 phytolaccagenic acid molecular structure lightbox
CAS RN: 54928-05-1

phytolaccagenic acid

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  • Product code: starshine_CAS54928-05-1
  • Purity/Analytical Methods: >99.0%
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54928-05-1 / (2R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 54928-05-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54928-05-1
Multi CAS
Yes
Molecular Formula
C31H48O6
Molecular Weight
516.700000
Exact Mass
516.345089
InChI
InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1
InChIKey
YAGYBNOEVSEGSL-HGDAMUQJSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.87
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
140.44
TPSA
104.06

LogP / Solubility

WLOGP
5.36
MLOGP
4.75
XLogP3
5.5
Consensus LogP
5.2
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-7.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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