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CAS 23133-56-4 physalin B molecular structure lightbox
CAS RN: 23133-56-4

physalin B

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  • Product code: starshine_CAS23133-56-4
  • Purity/Analytical Methods: >99.0%
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23133-56-4 / 5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone

Standard CAS: 23133-56-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
23133-56-4
Multi CAS
No
Molecular Formula
C28H30O9
Molecular Weight
510.500000
Exact Mass
510.188983
SMILES
CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C
InChI
InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26-,27+,28-/m0/s1
InChIKey
HVTFEHJSUSPQBK-DNJDGUCCSA-N

Physical Properties

Melting Point
271 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.71
H-bond acceptors
9
H-bond donors
1
Molar refractivity
122.32
TPSA
125.43

LogP / Solubility

WLOGP
1.56
MLOGP
1.41
XLogP3
0.8
Consensus LogP
1.26
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.73

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
10

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