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Rostratin A

CAT: 0931-T73062-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T73062-02Size:50 mg
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CAS Number
752236-16-1
Target
Others, Endogenous Metabolite
Related Pathways
Metabolism, Others
Bioactivity
Rostratin A, a cytotoxic disulfide isolated from the marine-derived fungus Exserohilum rostratum, demonstrates in vitro cytotoxicity against human colon carcinoma (HCT-116), exhibiting an inhibitory concentration 50 (IC 50) value of 8.5 μg/mL.
Smiles
O=C1[C@@]23N([C@]4([C@](C2)([C@@H](O)CC[C@@H]4O)[H])[H])C(=O)[C@]5(N1[C@]6([C@](C5)([C@@H](O)CC[C@@H]6O)[H])[H])SS3
Molecular Formula
C18H24N2O6S2
Molecular Weight
428.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Rostratin A

Rostratin A is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a lactam, a tetrol, an organic disulfide, a secondary alcohol, a bridged compound and an organic heterohexacyclic compound.

CAS Number752236-16-1
PubChem CID11293291
IUPAC Name(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,8,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,12-dione
Molecular FormulaC18H24N2O6S2
Molecular Weight428.5
XLogP-1.2
Topological Polar Surface Area172
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Heavy Atom Count28
Formal Charge0
Complexity708
SMILES
C1C[C@@H]([C@@H]2[C@@H]([C@H]1O)C[C@]34N2C(=O)[C@@]5(C[C@@H]6[C@H](CC[C@@H]([C@H]6N5C3=O)O)O)SS4)O
InChI
InChI=1S/C18H24N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h7-14,21-24H,1-6H2/t7-,8-,9+,10+,11+,12+,13+,14+,17-,18-/m1/s1
InChIKey
UJDXMQJEYGMBMN-FQPNBHNHSA-N
Chemical Structure
2D Structure
2D structure of Rostratin A
CAS: 752236-16-1
CID: 11293291
Formula: C18H24N2O6S2
MW: 428.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.5
XLogP3-1.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Exact Mass428.10757884
Monoisotopic Mass428.10757884
Topological Polar Surface Area172 Ų
Heavy Atom Count28
Formal Charge0
Complexity708
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19212421-01Rostratin A
GTR19212419-01Rostratin C
MBS5815281Rostratin B

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