Summary

IMPPAT Phytochemical identifier: IMPHY001342

Phytochemical name: Rohituka 5

Synonymous chemical names:
rohituka 5

External chemical identifiers:
CID:102588511

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Chemical structure information

SMILES:
CC[C@H]([C@H](C(=O)O[C@H]1[C@@H]2O[C@@H]3[C@@]([C@@H]2C(=C)[C@@]2([C@]1(C)[C@@H](C[C@@H]2OC(=O)C)c1cocc1)O)(C)[C@H]1CC(=O)OC[C@]1(OC(=O)C3)C)O)C

InChI:
InChI=1S/C34H44O12/c1-8-16(2)27(38)30(39)45-29-28-26(32(6)21-12-24(36)42-15-31(21,5)46-25(37)13-22(32)44-28)17(3)34(40)23(43-18(4)35)11-20(33(29,34)7)19-9-10-41-14-19/h9-10,14,16,20-23,26-29,38,40H,3,8,11-13,15H2,1-2,4-7H3/t16-,20+,21+,22+,23+,26-,27-,28-,29+,31-,32-,33-,34-/m1/s1

InChIKey:
ZRHARBKDIUSDGP-FNMCWEONSA-N

DeepSMILES:
CC[C@H][C@H]C=O)O[C@H][C@@H]O[C@@H][C@@][C@@H]5C=C)[C@@][C@]9C)[C@@H]C[C@@H]5OC=O)C)))))ccocc5)))))))O))))C)[C@H]CC=O)OC[C@]6OC=O)C%11)))C))))))))))))))O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C2CCC(c3ccoc3)C2CC2OC3CC(=O)OC4COC(=O)CC4C3C12

Scaffold Graph/Node level:
CC1C2CCC(C3CCOC3)C2CC2OC3CC(O)OC4COC(O)CC4C3C21

Scaffold Graph level:
CC1CC2CCC(C)CC2C2C(C1)CC1CC3C(C4CCCC4)CCC3C(C)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.982

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Chemical structure download