Summary

IMPPAT Phytochemical identifier: IMPHY000383

Phytochemical name: Phyllanthosecosteryl ester

Synonymous chemical names:
phyllanthosecosteryl ester

External chemical identifiers:
CID:100951226

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Chemical structure information

SMILES:
CCCCCCCCC(CCCCCCCCC(CCCCCC(=O)O[C@H]1CC[C@H](/C(=C/C[C@@H]2C=CC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)/C1)C)O)O

InChI:
InChI=1S/C53H96O4/c1-8-10-11-12-15-19-26-47(54)27-20-16-13-14-17-21-28-48(55)29-22-18-23-30-52(56)57-49-36-32-42(5)46(40-49)35-34-45-25-24-39-53(7)50(37-38-51(45)53)43(6)31-33-44(9-2)41(3)4/h24-25,35,41-45,47-51,54-55H,8-23,26-34,36-40H2,1-7H3/b46-35+/t42-,43-,44-,45+,47?,48?,49+,50-,51+,53-/m1/s1

InChIKey:
DPKORVSWWANHIB-MPQCZYRWSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCC=O)O[C@H]CC[C@H]/C=C/C[C@@H]C=CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))CC)))))C))))))C))))))))/C6))C))))))))))))O))))))))))O

Functional groups:
C/C=C(C)C, CC(=O)OC, CC=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(CC=C2CCCCC2)C2CCCC2C1

Scaffold Graph/Node level:
C1CCC(CCC2CCCC3CCCC32)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC3CCCC32)CC1

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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: Vitamin d and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 1.517

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Chemical structure download