Summary

IMPPAT Phytochemical identifier: IMPHY007610

Phytochemical name: Ursane

Synonymous chemical names:
ursane

External chemical identifiers:
CID:9548870, ChEBI:35711, ZINC:ZINC000064624100

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Chemical structure information

SMILES:
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C

InChI:
InChI=1S/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28+,29-,30-/m1/s1

InChIKey:
OOTXFYSZXCPMPG-BMYLZFHVSA-N

DeepSMILES:
C[C@@H]CC[C@][C@@H][C@H]6C))[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))))C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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: Bauerane triterpenoids, Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.73

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Chemical structure download