Didrovaltrate

CAT: 0931-TN3844Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-TN3844Size:5 mg

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CAS Number

18296-45-2

Target

Calcium Channel

Related Pathways

Membrane transporter/Ion channel, Metabolism

Bioactivity

Didrovaltrate shows cytotoxic against human cancer cell lines. Didrovaltrate blocks I (Ca-L) in a concentration-dependent manner and probably inhibits I (Ca-L) in its inactive state, which may contribute to its cardiovascular effect.

Smiles

[H][C@]12C[C@H](OC(C)=O)[C@]3(CO3)[C@@]1([H])[C@H](OC(=O)CC(C)C)OC=C2COC(=O)CC(C)C |c:24|

Molecular Formula

C22H32O8

Molecular Weight

424.49

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Didrovaltrate

Didrovaltratum is an iridoid monoterpenoid.

CAS Number	18296-45-2
PubChem CID	65689
IUPAC Name	[(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
Molecular Formula	C22H32O8
Molecular Weight	424.5
XLogP	2.3
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	11
Heavy Atom Count	30
Formal Charge	0
Complexity	712

SMILES

CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C

InChI

InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1

InChIKey

PHHROXLDZHUIGO-PNBTUHDLSA-N

Chemical Structure

2D Structure

CAS: 18296-45-2

CID: 65689

Formula: C22H32O8

MW: 424.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	424.5
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	11
Exact Mass	424.20971797
Monoisotopic Mass	424.20971797
Topological Polar Surface Area	101 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	712
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
XD178328-01	Didrovaltrate

Didrovaltrate

Chemical Information

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