Summary

IMPPAT Phytochemical identifier: IMPHY008636

Phytochemical name: Maragenin I

Synonymous chemical names:
maragenin i

External chemical identifiers:
CID:101324834, ChEMBL:CHEMBL4090967, ZINC:ZINC000238785486

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Chemical structure information

SMILES:
O=C1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O)[C@H]2[C@@H]1CCC(C2)(C)C

InChI:
InChI=1S/C29H46O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h8,18-19,22-24,31H,9-17H2,1-7H3/t18-,19+,22-,23+,24-,27-,28+,29+/m0/s1

InChIKey:
GSMKRYRKJKZDGY-XLAVOZOWSA-N

DeepSMILES:
O=CC[C@]C)C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@H][C@@H]6CCCC6)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(=CCC3C4CCCCC4CCC23)C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12

Scaffold Graph level:
CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12

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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: 3.072

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Chemical structure download