Summary

IMPPAT Phytochemical identifier: IMPHY007392

Phytochemical name: 2',3'-Dehydrosalannol

Synonymous chemical names:
2',3'-dehydrosalannol, 2’,3’-dehydrosalannol

External chemical identifiers:
CID:91886694, ZINC:ZINC000101387786, MolPort-039-052-688

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Chemical structure information

SMILES:
COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)C=C(C)C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)O

InChI:
InChI=1S/C32H42O8/c1-16(2)10-25(35)40-23-13-22(33)30(4)15-38-27-28(30)31(23,5)21(12-24(34)36-7)32(6)26-17(3)19(18-8-9-37-14-18)11-20(26)39-29(27)32/h8-10,14,19-23,27-29,33H,11-13,15H2,1-7H3/t19-,20-,21-,22-,23+,27-,28+,29-,30-,31+,32-/m1/s1

InChIKey:
BGHFPZJLGAYVQC-QJBQBLRASA-N

DeepSMILES:
COC=O)C[C@@H][C@@]C)[C@@H]OC=O)C=CC)C)))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))cccoc5))))))))))OC5))))C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CC1c1ccoc1)OC1C2CC2CCCC3COC1C32

Scaffold Graph/Node level:
C1CC2COC3C4OC5CC(C6CCOC6)CC5C4CC(C1)C23

Scaffold Graph level:
C1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1

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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: 3.283

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Chemical structure download