Summary

IMPPAT Phytochemical identifier: IMPHY006679

Phytochemical name: Phanoside

Synonymous chemical names:
phanoside

External chemical identifiers:
CID:6918773

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@H]2O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC[C@@H]3[C@@]2(C)CC[C@@H]3[C@@]2(O)C[C@@H](O[C@H]2O)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C47H78O17/c1-21(2)17-23-18-47(57,42(56)60-23)25-11-15-45(7)24(25)9-10-29-44(6)14-13-30(43(4,5)28(44)12-16-46(29,45)8)62-41-38(64-39-35(54)33(52)31(50)22(3)59-39)37(26(49)20-58-41)63-40-36(55)34(53)32(51)27(19-48)61-40/h17,22-42,48-57H,9-16,18-20H2,1-8H3/t22-,23+,24+,25+,26-,27-,28?,29?,30+,31-,32-,33+,34+,35+,36-,37+,38+,39-,40+,41+,42-,44+,45-,46-,47+/m1/s1

InChIKey:
QPVFDQPDNPJKSV-WBQLDLOFSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@H]O)CO[C@H][C@H]6O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))O[C@H]CC[C@]CC6C)C))CC[C@@]C6CC[C@@H][C@@]6C)CC[C@@H]5[C@@]O)C[C@@H]O[C@H]5O)))C=CC)C))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C(C6CCOC6)CCC45)C3)C2OC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C(C6CCOC6)CCC45)C3)C2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C(C6CCCC6)CCC45)C3)C2CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.364

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Chemical structure download