Summary

IMPPAT Phytochemical identifier: IMPHY013600

Phytochemical name: Arunachalin

Synonymous chemical names:
arunachalin

External chemical identifiers:
CID:100968228

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Chemical structure information

SMILES:
OC1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC=C1[C@@]32O[C@H]3C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)[C@@H]1OC1(C)C

InChI:
InChI=1S/C30H44O5/c1-25(2)20-15-22-30(34-22)19(27(20,5)11-10-21(25)31)9-12-28(6)17(8-13-29(28,30)7)16-14-18(33-24(16)32)23-26(3,4)35-23/h9,16-18,20,22-24,32H,8,10-15H2,1-7H3/t16-,17-,18+,20-,22-,23-,24?,27+,28-,29-,30+/m0/s1

InChIKey:
FEWYETCJGHUWCT-GFEBRPIGSA-N

DeepSMILES:
OCO[C@H]C[C@H]5[C@@H]CC[C@][C@@]5C)CC=C[C@]6O[C@H]3C[C@@H][C@]7C)CCC=O)C6C)C)))))))))))))))C)))))))[C@@H]OC3C)C

Functional groups:
CC(C)=O, CC(O)OC, CC1(C)O[C@H]1C, CC=C(C)[C@@]1(C)O[C@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3=CCC4C(C5COC(C6CO6)C5)CCC4C34OC4CC2C1

Scaffold Graph/Node level:
OC1CCC2C(C1)CC1OC13C2CCC1C(C2COC(C4CO4)C2)CCC13

Scaffold Graph level:
CC1CCC2C(C1)CC1CC13C2CCC1C(C2CCC(C4CC4)C2)CCC13

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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: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.526

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Chemical structure download