Summary

IMPPAT Phytochemical identifier: IMPHY014474

Phytochemical name: Dikamaliartane D

Synonymous chemical names:
dikamaliartane d

External chemical identifiers:
CID:71718796, ChEMBL:CHEMBL2332133, ZINC:ZINC000095592961

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Chemical structure information

SMILES:
OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3CC[C@H]1C(=C)C(=O)O)(C)CC[C@@H]2[C@@H](CC(=O)C=C(C)C)C)C

InChI:
InChI=1S/C30H44O5/c1-18(2)15-21(31)16-19(3)22-9-11-28(6)24-8-7-23(20(4)26(34)35)29(12-10-25(32)33)17-30(24,29)14-13-27(22,28)5/h15,19,22-24H,4,7-14,16-17H2,1-3,5-6H3,(H,32,33)(H,34,35)/t19-,22-,23+,24+,27-,28+,29-,30+/m1/s1

InChIKey:
DOSVOFXLQSKXJN-ULLQBVCOSA-N

DeepSMILES:
OC=O)CC[C@]C[C@]3CC[C@][C@@][C@@H]6CC[C@H]%11C=C)C=O)O)))))))C)CC[C@@H]5[C@@H]CC=O)C=CC)C)))))C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC34CC3CCCC4C2C1

Scaffold Graph/Node level:
C1CC2CCC34CC3CCCC4C2C1

Scaffold Graph level:
C1CC2CCC34CC3CCCC4C2C1

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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: Cycloartane triterpenoids

NP-Likeness score: 3.104

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Chemical structure download