Summary

IMPPAT Phytochemical identifier: IMPHY002768

Phytochemical name: Epoxyfebrinin B

Synonymous chemical names:
epoxyfebrinin b

External chemical identifiers:
CID:101321330

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Chemical structure information

SMILES:
COC(=O)C[C@@H]1[C@@]2(C)C34C[C@]1(C)[C@@H]([C@]4(OC(=O)C)[C@H]([C@]14[C@@]2(CC[C@@]2(C4=CC(=O)O[C@H]2c2cocc2)C)OC(O3)(O1)C)OC(=O)C)OC(=O)C1(C)OC1C

InChI:
InChI=1S/C38H44O15/c1-18-32(6,49-18)29(43)48-27-31(5)17-36-33(7,22(31)14-24(41)44-9)35-12-11-30(4)23(15-25(42)47-26(30)21-10-13-45-16-21)37(35,53-34(8,51-35)52-36)28(46-19(2)39)38(27,36)50-20(3)40/h10,13,15-16,18,22,26-28H,11-12,14,17H2,1-9H3/t18?,22-,26-,27-,28-,30+,31?,32?,33+,34?,35-,36?,37+,38-/m0/s1

InChIKey:
HNHNPSYNCBOFBK-WIPPBYMLSA-N

DeepSMILES:
COC=O)C[C@@H][C@@]C)CC[C@]5C)[C@@H][C@]5OC=O)C)))[C@H][C@@][C@@]9CC[C@@]C6=CC=O)O[C@H]6ccocc5))))))))))C))))OCO%11)O5)C)))))OC=O)C)))))OC=O)CC)OC3C

Functional groups:
CC(=O)OC, CC1=CC(=O)OCC1, CC1OC1(C)C(=O)OC, COC(C)=O, COC1(C)OCCO1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(CCC34OC5OC67CC(CC63)C(OC(=O)C3CO3)C7CC24O5)C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2C(CCC34OC5OC67CC(CC63)C(OC(O)C3CO3)C7CC24O5)C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC63)C(CC(C)C3CC3)C7CC4(C5)C2C1

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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: 2.451

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Chemical structure download