Summary

IMPPAT Phytochemical identifier: IMPHY009029

Phytochemical name: Polycarponoside A

Synonymous chemical names:
polycarponoside a

External chemical identifiers:
CID:101589162

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O

InChI:
InChI=1S/C52H84O22/c1-47(2)13-14-52(22-57)24(15-47)23-7-8-30-48(3)11-10-32(49(4,21-56)29(48)9-12-50(30,5)51(23,6)16-31(52)58)72-44-40(66)37(63)41(27(19-55)70-44)73-46-42(74-45-39(65)36(62)33(59)25(17-53)69-45)35(61)28(20-67-46)71-43-38(64)34(60)26(18-54)68-43/h7-8,25-46,53-66H,9-22H2,1-6H3/t25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,48+,49+,50-,51-,52-/m1/s1

InChIKey:
IVWNDKJNCBDYNE-POTCJATESA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=CC=CCCC)C)CC[C@@]6[C@@H]C[C@@]%14%10C)))O))CO))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@H][C@@H][C@H]5O))O))CO))))))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCC(OC4CCC(OC5OCC(OC6CCCO6)CC5OC5CCCCO5)CO4)CC3CCC2C2CCC3CCCCC3=C12

Scaffold Graph/Node level:
C1CCC(OC2CC(OC3CCCO3)COC2OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CC(CC3CCCC3)CCC2CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.264

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Chemical structure download