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Product Name: Scillaren A
CAS Registry Number: 124-99-2
Synonyms: 14-beta-Hydroxy-3-beta-scillobiosidobufa-4,20,22-trienolide ; 3-beta-Scillobiosido-14-beta-hydroxy-delta-4,20,22-bufatrienolid ; 3-beta-Scillobiosido-14-beta-hydroxy-delta-4,20,22-bufatrienolid [German] ; 4-18-00-01659 (Beilstein Handbook Reference) ; BRN 0076216 ; EINECS 204-721-3 ; Glucoproscillaridin A ; Mannopyranoside, scillarenin-3 6-deoxy-4-O-beta-D-glucopyranosyl-, alpha-L- ; NSC 7525 ; Scillaglykosid A ; Scillaglykosid A [German] ; Scillaren + rhamnose + glucose ; Scillaren + rhamnose + glucose [German] ; Scillaren A ; Transvaalin ; 3beta-((6-Deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-14-hydroxy-bufa-4,20,22-trienolide ; Bufa-4,20,22-trienolide, 3-beta-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-14-hydroxy-
IUPAC Name: 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Molecular Weight: 692.79028 [g/mol]
Molecular Formula: C36H52O13
XLogP3-AA: 0.3
H-Bond Donor: 7
H-Bond Acceptor: 13
Surface Tension: 73.5 dyne/cm
Density: 1.44 g/cm3
Flash Point: 276.1 °C
Enthalpy of Vaporization: 146.89 kJ/mol
Boiling Point: 889.8 °C at 760 mmHg
Following is the molecular structure of Scillaren A (CAS NO.124-99-2) is:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
cat | LD50 | intravenous | 167ug/kg (0.167mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 111, Pg. 365, 1954. | |
cat | LDLo | oral | 5200ug/kg (5.2mg/kg) | Farmacognosia. Vol. 13, Pg. 375, 1953. | |
cat | LDLo | unreported | 146ug/kg (0.146mg/kg) | "Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 72, 1963. | |
guinea pig | LDLo | intravenous | 353ug/kg (0.353mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 252, Pg. 314, 1966. | |
rat | LD50 | intravenous | 15500ug/kg (15.5mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 848, 1961. |
Poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating fumes.
Descriptors computed from structure, you can know some information about Scillaren A (CAS NO.124-99-2) :
Canonical SMILES: CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
Isomeric SMILES: CC1C(C(C(C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
InChI: InChI=1S/C36H52O13/c1-17-26(39)31(49-32-29(42)28(41)27(40)24(15-37)48-32)30(43)33(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17?,20-,21+,22-,23+,24?,26?,27?,28?,29?,30?,31?,32?,33?,34-,35+,36-/m0/s1
InChIKey: SANIPSLLLIEJOB-NCQVURFFSA-N