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CAS 120406-34-0 CISTANOSIDE C molecular structure lightbox
CAS RN: 120406-34-0

CISTANOSIDE C

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  • Product code: starshine_CAS120406-34-0
  • Purity/Analytical Methods: >99.0%
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120406-34-0 / [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

DTXSID301317786 | RefChem:126488 | DTXCID401747588

Standard CAS: 120406-34-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120406-34-0
Multi CAS
Yes
Molecular Formula
C30H38O15
Molecular Weight
638.600000
Exact Mass
638.221071
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O
InChI
InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-4-7-20(40-2)19(34)12-16)43-21(13-31)27(28)44-22(35)8-5-15-3-6-17(32)18(33)11-15/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1
InChIKey
WKQLGHCWJNLUKK-CPPDSBOHSA-N
Synonyms
DTXSID301317786 RefChem:126488 DTXCID401747588 Cistanoside C [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxy-phenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
11
H-bond acceptors
15
H-bond donors
8
Molar refractivity
151.98
TPSA
234.29

LogP / Solubility

WLOGP
-0.71
MLOGP
-0.57
XLogP3
-0.2
Consensus LogP
-0.49
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly 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)
-7.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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