Summary

IMPPAT Phytochemical identifier: IMPHY008191

Phytochemical name: (2S,3R,4S,5R)-2-[[(9S,12R,14S,17R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

Synonymous chemical names:
25-anhydrocimicigenol-3-o-β-d-xylopyranoside(cimiside e), cimiside e

External chemical identifiers:
CID:6324929

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Chemical structure information

SMILES:
O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23C(C1(C)C)CCC1[C@@]3(C2)CC[C@]2(C1(C)C(O)C13C2C(C)CC(O3)C(O1)C(=C)C)C

InChI:
InChI=1S/C35H54O8/c1-17(2)26-20-14-18(3)27-31(6)12-13-34-16-33(34)11-10-23(41-28-25(38)24(37)19(36)15-40-28)30(4,5)21(33)8-9-22(34)32(31,7)29(39)35(27,42-20)43-26/h18-29,36-39H,1,8-16H2,2-7H3/t18?,19-,20?,21?,22?,23+,24+,25-,26?,27?,28+,29?,31-,32?,33-,34+,35?/m1/s1

InChIKey:
CVBALRXHSITZGC-QHNYGKKLSA-N

DeepSMILES:
O[C@H][C@H]O)CO[C@H][C@@H]6O))O[C@H]CC[C@@]CC6C)C))CCC[C@@]6C7)CC[C@]C6C)CO)CC5CC)CCO6)CO7)C=C)C))))))))))C

Functional groups:
C=C(C)C, CC1(C)OCCO1, CO, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC34CC35CCC3C(CC67CCC(CCC36)C7)C5CCC4C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.307

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Chemical structure download