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CAS 117210-12-5 Anemarrhenasaponin A2 molecular structure lightbox
CAS RN: 117210-12-5

Anemarrhenasaponin A2

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  • Product code: starshine_CAS117210-12-5
  • Purity/Analytical Methods: >99.0%
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117210-12-5 / (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S,16S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Schidigerasaponin F2 | Compound NP-018646 | CHEBI:197015

Standard CAS: 117210-12-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117210-12-5
Multi CAS
Yes
Molecular Formula
C39H64O14
Molecular Weight
756.900000
Exact Mass
756.429607
SMILES
CC1CC[C@]2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC([C@H](C6)O[C@@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)CO)O)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3
InChIKey
ZGVRGXGXZKITGK-UHFFFAOYSA-N
Synonyms
Schidigerasaponin F2 Compound NP-018646 CHEBI:197015 AKOS040738363 CID 156600281

Computed Properties

Structural Parameters

Heavy atom count
53
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
14
H-bond donors
8
Molar refractivity
184.38
TPSA
217.22

LogP / Solubility

WLOGP
0.41
MLOGP
0.43
XLogP3
2.3
Consensus LogP
1.05
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.64
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)
-7.04

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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