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CAS 119170-52-4 Cassiaside C molecular structure lightbox
CAS RN: 119170-52-4

Cassiaside C

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  • Product code: starshine_CAS119170-52-4
  • Purity/Analytical Methods: >99.0%
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119170-52-4 / 10-hydroxy-7-methoxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one

Cassiaside C | DTXSID201317838 | 10-hydroxy-7-methoxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one

Standard CAS: 119170-52-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119170-52-4
Multi CAS
Yes
Molecular Formula
C27H32O15
Molecular Weight
596.500000
Exact Mass
596.174120
SMILES
CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC
InChI
InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27-/m1/s1
InChIKey
GBGJNKYTLIUCMX-YUMVGKRXSA-N
Synonyms
Cassiaside C DTXSID201317838 10-hydroxy-7-methoxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one 10-hydroxy-7-methoxy-3-methyl-9-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxybenzo(g)isochromen-1-one RefChem:123928

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
14
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
15
H-bond donors
8
Molar refractivity
139.97
TPSA
238.2

LogP / Solubility

WLOGP
-2.03
MLOGP
-1.74
XLogP3
-0.6
Consensus LogP
-1.46
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble

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)
-7.8

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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