Summary

IMPPAT Phytochemical identifier: IMPHY006561

Phytochemical name: Marsileagenin A

Synonymous chemical names:
marsileagenin a

External chemical identifiers:
CID:69570114, ZINC:ZINC000255253106, SureChEMBL:SCHEMBL5797939

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Chemical structure information

SMILES:
OC[C@]12[C@@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@H]([C@@H](C3(C)C)O)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C

InChI:
InChI=1S/C30H50O6/c1-25(2)12-17-16-8-9-20-27(5)13-18(32)22(34)26(3,4)19(27)10-11-28(20,6)29(16,7)14-21(33)30(17,15-31)24(36)23(25)35/h8,17-24,31-36H,9-15H2,1-7H3/t17-,18+,19-,20+,21-,22-,23-,24-,27-,28+,29+,30-/m0/s1

InChIKey:
OHESFZVJCGEPFC-BJNXWBGPSA-N

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

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

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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

NP-Likeness score: 3.38

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Chemical structure download