Summary

IMPPAT Phytochemical identifier: IMPHY006858

Phytochemical name: Miliacin

Synonymous chemical names:
miliacin

External chemical identifiers:
CID:15560540, ZINC:ZINC000033832810, FDASRS:4V0WZN086V, SureChEMBL:SCHEMBL16177130

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Chemical structure information

SMILES:
CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C

InChI:
InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)21(22(28)20-26)10-11-24-29(6)14-13-25(32-9)27(3,4)23(29)12-15-31(24,30)8/h20-21,23-25H,10-19H2,1-9H3/t21-,23+,24-,25+,28-,29+,30-,31-/m1/s1

InChIKey:
YZBNXQLCEJJXSC-LZBBLKFASA-N

DeepSMILES:
CO[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@]C6=CCC)C)CC6)))))C)))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC1)CCC1C2CCC2C3CCCCC3CCC12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: 2.905

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Chemical structure download