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CAS 161097-77-4 CIMICIFUGOSIDE H-2 molecular structure lightbox
CAS RN: 161097-77-4

CIMICIFUGOSIDE H-2

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  • Product code: starshine_CAS161097-77-4
  • Purity/Analytical Methods: >99.0%
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161097-77-4 / (1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one

Standard CAS: 161097-77-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161097-77-4
Multi CAS
No
Molecular Formula
C35H54O10
Molecular Weight
634.800000
Exact Mass
634.371698
SMILES
C[C@H](CC(=O)[C@@H](C(C)(C)O)O)[C@H]1C(=O)C[C@@]2([C@@]1(C[C@@H]([C@]34C2=CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C
InChI
InChI=1S/C35H54O10/c1-17(12-18(36)28(42)31(4,5)43)25-19(37)13-32(6)22-9-8-21-30(2,3)24(45-29-27(41)26(40)20(38)15-44-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-43H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1
InChIKey
SUNYLGIAMKNXMN-GLWILYKISA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Fraction Csp3
0.89
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
6
Molar refractivity
162.37
TPSA
173.98

LogP / Solubility

WLOGP
2.05
MLOGP
1.85
XLogP3
0.8
Consensus LogP
1.57
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.14

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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