Summary

IMPPAT Phytochemical identifier: IMPHY006747

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

Synonymous chemical names:
rohitukin

External chemical identifiers:
CID:101835632

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Chemical structure information

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

InChI:
InChI=1S/C34H42O13/c1-17(2)10-26(39)46-30-29(44-16-35)28(18(3)34(41)23(37)11-21(33(30,34)7)20-8-9-42-14-20)32(6)22-12-25(38)43-15-31(22,5)47-27(40)13-24(32)45-19(4)36/h8-9,14,16-17,21-22,24,28-30,41H,3,10-13,15H2,1-2,4-7H3/t21-,22-,24-,28+,29+,30-,31+,32+,33+,34+/m0/s1

InChIKey:
BGIQNWKPRGQOMD-UVCADLPSSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(C2CCC(=O)OC3COC(=O)CC32)CCC2C1C(=O)CC2c1ccoc1

Scaffold Graph/Node level:
CC1C(C2CCC(O)OC3COC(O)CC32)CCC2C(C3CCOC3)CC(O)C12

Scaffold Graph level:
CC1CCC(C2CCC3C(C4CCCC4)CC(C)C3C2C)C2CC(C)CCC2C1

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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: Limonoids

NP-Likeness score: 2.937

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Chemical structure download