Summary

IMPPAT Phytochemical identifier: IMPHY013457

Phytochemical name: Primulanin

Synonymous chemical names:
primulanin

External chemical identifiers:
CID:44419565, ChEMBL:CHEMBL218412, ZINC:ZINC000255220913

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C46H74O17/c1-40(2)25-7-11-43(5)26(8-12-46-27-15-41(3,20-48)13-14-45(27,21-59-46)28(50)16-44(43,46)6)42(25,4)10-9-29(40)62-37-35(56)32(53)24(19-58-37)61-39-36(33(54)31(52)23(17-47)60-39)63-38-34(55)30(51)22(49)18-57-38/h20,22-39,47,49-56H,7-19,21H2,1-6H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,41+,42+,43-,44+,45-,46+/m1/s1

InChIKey:
JFAKXPCWZPQXLP-KASLOCEDSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CO[C@H][C@@H][C@H]6O))O))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@][C@@]6C)C[C@H][C@@][C@H]6C[C@@]C)C=O))CC6)))))CO7)))O))))))))C)))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2OC2CCC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCC(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.704

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Chemical structure download