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Accession Number
BS048  Compound type
PubChem Compound ID
11048491  Binomial nameStypopodium zonale
ChemSpider ID
9223658  Geographical OriginCoast of Tenerife, Canary Islands, Spain
 ExtractionDichloromethane
Biological activityCytotoxic - HT29(IC 50 =2.5µg/mL); H116(IC 50 =2.5µg/mL); A549(IC 50 =2.5µg/mL);
IUPAC namemethyl 3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-decahydronaphthalen-1-yl]propanoate
SMILES notationC/C(C)=C2\CC[C@@H]3[C@@](C)(Cc1cc(O)cc(C)c1O)[C@@H](C)CC[C@@]3(C)[C@@H]2CCC(=O)OC
InChIInChI=1/C28H42O4/c1-17(2)22-8-10-24-27(5,23(22)9-11-25(30)32-7)13-12-19(4)28(24,6)16-20-15-21(29)14-18(3)26(20)31/h14-15,19,23-24,29,31H,8-13,16H2,1-7H3/t19-,23+,24-,27-,28-/m0/s1
MOL PDB  # of Rule of 5 Violations0  ALOGPS6.2
Molecular Formula
C28H42O4  #H-Bond Donor2  Molar Refractivity129.700
Molecular Weight
442.63068  #H-Bond Acceptor3  Polar Surface Area66.76
Monoisotopic Mass
442.30831  # Freely Rotating Bonds6  Van der Waals surface area762.71
Referance
New Terpenoids from the Brown Alga Stypopodium zonale. Dorta E, Cueto M, Brito I, Darias J. J. Nat. Prod. 2002, 65, 1727-1730