Summary

IMPPAT Phytochemical identifier: IMPHY005719

Phytochemical name: arvenin III

Synonymous chemical names:
arvenin iii, arvenine iii

External chemical identifiers:
CID:21579640, ChEMBL:CHEMBL538201, ZINC:ZINC000067902916, MolPort-001-740-978

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@@H]4[C@@]3(C)C(=O)C[C@]3([C@@]4(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C2=O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-12,18-22,25-28,30,37-38,41-43,45-46H,10,13-16H2,1-8H3/b12-11+/t18-,19-,20+,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1

InChIKey:
GOWXUGYRPHOTEQ-QYNXQQORSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C=O)/C=C/CO)C)C)))))O)C)))O))))C))))))))CC6=O))C)C)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C/C=C/C(C)=O, CC(C)=O, CC=C(C)C, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2=CCC3C4CCCC4CC(=O)C3C2CC1OC1CCCCO1

Scaffold Graph/Node level:
OC1CC2CCC3C4CCCC4CC(O)C3C2CC1OC1CCCCO1

Scaffold Graph level:
CC1CC2CCC3C4CCCC4CC(C)C3C2CC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 2.891

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Chemical structure download