Soladulcoside A

CAT: 0013-GTR19219318-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19219318-02Size:5 mg

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Description

Soladulcoside A is a steroidal glycoside isolated from Solanum nigrum, exhibiting antineoplastic activity. It demonstrates inhibitory effects on A549 cells in vitro, making it a candidate for research into non-small cell lung cancer (NSCLC) mechanisms and potential therapies.

CAS Number

137031-53-9

Smiles

C[C@@]12[C@@]3 ([C@] ([C@H] (O) [C@]1 ([C@]4 ([C@] (CC2) ([C@]5 (C) [C@@] (CC4) (C[C@@H] (O[C@H]6[C@H] (O[C@H]7[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O7) [C@@H] (O) [C@H] (O) [C@@H] (CO) O6) CC5) [H]) [H]) [H]) [H]) (O[C@@]8 ([C@H]3C) [C@@H] (O) C[C@@H] (C) C (=O) O8) [H]) [H]

Molecular Formula

C39H62O15

Molecular Weight

770.9

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Soladulcoside A

structure given in first source; isolated from Solanum dulcamara

CAS Number	137031-53-9
PubChem CID	132019
IUPAC Name	(1R,2S,3R,3'R,4R,5'S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one
Molecular Formula	C39H62O15
Molecular Weight	770.9
XLogP	1.6
Topological Polar Surface Area	234
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	5
Heavy Atom Count	54
Formal Charge	0
Complexity	1400

SMILES

C[C@@H]1C[C@@H](C2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(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)C)O)O)O)C)C)O)C)OC1=O)O

InChI

InChI=1S/C39H62O15/c1-15-12-23(41)39(54-34(15)48)16(2)24-32(53-39)28(44)25-20-7-6-18-13-19(8-10-37(18,4)21(20)9-11-38(24,25)5)50-36-33(30(46)27(43)22(14-40)51-36)52-35-31(47)29(45)26(42)17(3)49-35/h15-33,35-36,40-47H,6-14H2,1-5H3/t15-,16+,17+,18+,19+,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-,30+,31-,32-,33-,35+,36-,37+,38-,39?/m1/s1

InChIKey

BVALVRBXQYLPOW-PDVVVGIASA-N

Chemical Structure

2D Structure

CAS: 137031-53-9

CID: 132019

Formula: C39H62O15

MW: 770.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	770.9
XLogP3	1.6
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	5
Exact Mass	770.40887127
Monoisotopic Mass	770.40887127
Topological Polar Surface Area	234 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1400
Isotope Atom Count	0
Defined Atom Stereocenter Count	23
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-N11912-01	Soladulcoside A

Soladulcoside A

Chemical Information

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