Summary

IMPPAT Phytochemical identifier: IMPHY006873

Phytochemical name: [(1S,3S,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-1-acetyloxy-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahy

Synonymous chemical names:
rohituka 7

External chemical identifiers:
CID:102274900

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Chemical structure information

SMILES:
O=CO[C@H]1[C@H](OC(=O)C(C(CC)C)O)[C@@]2(C)[C@@H](C[C@@H]([C@@]2(C(=C)[C@H]1[C@@]1(C)C=CC(=O)O[C@]2([C@@H]1CC(=O)OC2)C)O)OC(=O)C)c1ccoc1

InChI:
InChI=1S/C35H44O13/c1-8-18(2)28(40)31(41)47-30-29(45-17-36)27(32(5)11-9-25(38)48-33(6)16-44-26(39)14-23(32)33)19(3)35(42)24(46-20(4)37)13-22(34(30,35)7)21-10-12-43-15-21/h9-12,15,17-18,22-24,27-30,40,42H,3,8,13-14,16H2,1-2,4-7H3/t18?,22-,23+,24-,27+,28?,29+,30-,32-,33+,34+,35+/m0/s1

InChIKey:
ZZPUDABJUQWRTM-KIROYGDFSA-N

DeepSMILES:
O=CO[C@H][C@H]OC=O)CCCC))C))O))))[C@@]C)[C@@H]C[C@@H][C@@]5C=C)[C@H]9[C@@]C)C=CC=O)O[C@][C@@H]7CC=O)OC6)))))C)))))))))O))OC=O)C)))))cccoc5

Functional groups:
C=C(C)C, CC(=O)OC, CO, COC(=O)C=CC, COC(C)=O, COC=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(C2C=CC(=O)OC3COC(=O)CC32)CCC2C1CCC2c1ccoc1

Scaffold Graph/Node level:
CC1C2CCC(C3CCOC3)C2CCC1C1CCC(O)OC2COC(O)CC21

Scaffold Graph level:
CC1CCC(C2CCC3C(C4CCCC4)CCC3C2C)C2CC(C)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Pentacarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.103

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Chemical structure download