Summary

IMPPAT Phytochemical identifier: IMPHY001198

Phytochemical name: Febrinin B

Synonymous chemical names:
febrinin b

External chemical identifiers:
CID:102059854

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Chemical structure information

SMILES:
COC(=O)C[C@H]1[C@@]2(C)C[C@@]34[C@]1(C)C15CC[C@@]6(C(=CC(=O)O[C@H]6c6cocc6)C5([C@@H](C3([C@H]2OC(=O)/C(=C/C)/C)OC(=O)C)OC(=O)C)O[C@@](O4)(O1)C)C

InChI:
InChI=1S/C38H44O14/c1-10-19(2)28(43)48-29-32(6)18-36-33(7,23(32)15-25(41)44-9)35-13-12-31(5)24(16-26(42)47-27(31)22-11-14-45-17-22)37(35,52-34(8,50-35)51-36)30(46-20(3)39)38(29,36)49-21(4)40/h10-11,14,16-17,23,27,29-30H,12-13,15,18H2,1-9H3/b19-10+/t23-,27-,29-,30-,31+,32?,33-,34+,35?,36+,37?,38?/m0/s1

InChIKey:
KQMZGSRJJUMPDK-RXEFETLKSA-N

DeepSMILES:
COC=O)C[C@H][C@@]C)C[C@@][C@]5C)CCC[C@@]C=CC=O)O[C@H]6ccocc5)))))))))C6[C@@H]C%10[C@H]%13OC=O)/C=C/C))/C)))))OC=O)C))))OC=O)C))))O[C@@]O%11)O9)C)))))C

Functional groups:
C/C=C(C)C(=O)OC, CC(=O)OC, CC1=CC(=O)OCC1, COC(C)=O, C[C@@]1(OC)OCCO1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1)CC74

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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: Limonoids

NP-Likeness score: 2.523

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Chemical structure download