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ScientificNameLabel
Castalin
PHCD compound ID : 5561
Chemical Names :
Castalin
Molecular Formula : C27H20O18
Molecular Weight : 632.064964
More Details :
Names & Synonyms: 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione , 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione , 24-(hydroxymethyl)-7,8,9,12,13,14,17,18,19,25,29-undecakis(oxidanyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione , 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-methylol-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
Smiles: OC[C@H]1OC(=O)c2cc(O)c(c(c2c2c3C(=O)O[C@H]([C@@H]1O)[C@@H]1OC(=O)c4c([C@H]1O)c(O)c(c(c4c3c(c(c2O)O)O)O)O)O)O
InChi : InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20-,23-,24-/m1/s1
InChi Key : InChIKey=PPUHUWSVCUJGTD-CCMLCUMRSA-N
PubChem ID : 99973
Rotatable bond count : 1 Rule of five : 2
Hydrogen bond acceptor count : 18 Ionization potential : 9.002708
Hydrogen bond donor count : 12 Electric dipole moment : 7.827
XLogP : 1.139 VDW volume : 495.295868
Molecular weight : 632.064964 HOMO-LUMO gap : 7.756000
Herb list :
Refrences & Litretures:
  
942.      Journal:'Molecules'      Year:'2018'      Volume:'23'      Page:'1247'      DOI:'10.3390/molecules23061247'      Title:'Exploring New Antioxidant and Mineral Compounds from Nymphaea alba Wild-Grown in Danube Delta Biosphere'
943.      Journal:'BMC Complementary and Alternative Medicine'      Year:'2017'      Volume:'17'      Page:'52'      DOI:'10.1186/s12906-017-1561-2'      Title:'Profile of bioactive compounds in Nymphaea alba L. leaves growing in Egypt: hepatoprotective, antioxidant and anti-inflammatory activity'
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