Summary

IMPPAT Phytochemical identifier: IMPHY007881

Phytochemical name: Dustanin

Synonymous chemical names:
dustanin

External chemical identifiers:
CID:12309402, ChEMBL:CHEMBL1928585, ChEBI:69637, ZINC:ZINC000033495853

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Chemical structure information

SMILES:
O[C@H]1C[C@H]2[C@H](CC[C@@]2([C@@H]2[C@]1(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCCC3(C)C)C)C(O)(C)C

InChI:
InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)21(25)13-17-29(7)22(28)10-11-23-27(5)16-12-19(26(3,4)32)20(27)18-24(31)30(23,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28-,29+,30-/m0/s1

InChIKey:
YARKUPNYWCQHFO-ZUXTZSAESA-N

DeepSMILES:
O[C@H]C[C@H][C@H]CC[C@@]5[C@@H][C@]9C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CCCC6C)C))))))))))))C))))CO)C)C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Hopanoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Hopane and Moretane triterpenoids

NP-Likeness score: 2.891

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Chemical structure download