Summary

IMPPAT Phytochemical identifier: IMPHY008966

Phytochemical name: Perulactone B

Synonymous chemical names:
perulactone b

External chemical identifiers:
CID:101326885, ChEBI:175790

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Chemical structure information

SMILES:
O=C1OC[C@H]([C@H]1C)C[C@H]([C@@]([C@]1(O)CC[C@@]2([C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)O)(O)C)O

InChI:
InChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3/t16-,17-,19?,20-,22-,24+,25+,26+,27-,28+/m1/s1

InChIKey:
GRNQXNIWEPWACV-TWHOXUROSA-N

DeepSMILES:
O=COC[C@H][C@H]5C))C[C@H][C@@][C@]O)CC[C@@][C@]5C)CCC[C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))O)))))O)C))O

Functional groups:
CC=C(C)C, CC=CC(C)=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(CCCC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)CO1

Scaffold Graph/Node level:
OC1CC(CCCC2CCC3C2CCC2C3CCC3CCCC(O)C32)CO1

Scaffold Graph level:
CC1CCC(CCCC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 2.758

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Chemical structure download