Summary

IMPPAT Phytochemical identifier: IMPHY009178

Phytochemical name: Serjanic acid

Synonymous chemical names:
serjanic acid

External chemical identifiers:
CID:12315473, ZINC:ZINC000039205938, SureChEMBL:SCHEMBL1050528

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Chemical structure information

SMILES:
COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O

InChI:
InChI=1S/C31H48O5/c1-26(2)21-10-13-30(6)22(28(21,4)12-11-23(26)32)9-8-19-20-18-27(3,25(35)36-7)14-16-31(20,24(33)34)17-15-29(19,30)5/h8,20-23,32H,9-18H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27-,28-,29+,30+,31-/m0/s1

InChIKey:
BZXSGMYHHGCPEN-RUUKHNDOSA-N

DeepSMILES:
COC=O)[C@@]C)CC[C@][C@@H]C6)C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

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, Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.101

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Chemical structure download