Summary

IMPPAT Phytochemical identifier: IMPHY001671

Phytochemical name: Sendanolactone

Synonymous chemical names:
sendanolactone

External chemical identifiers:
CID:15906464, ZINC:ZINC000096023800, MolPort-035-706-363

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Chemical structure information

SMILES:
CC(=CCC[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC(=O)[C@@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(C2)C)C

InChI:
InChI=1S/C30H42O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22,24-25H,8,10-14,16H2,1-7H3/t18-,19+,22+,24-,25+,28-,29+,30-/m1/s1

InChIKey:
TZPDGDWBWUZEAM-LPYLZKPHSA-N

DeepSMILES:
CC=CCC[C@H]C=O)O[C@@H][C@@H]5[C@]C)CC[C@H]C=CC=O)[C@@H][C@]6C)CCC=O)C6C)C)))))))))[C@]6C9)C)))))))))))))))C

Functional groups:
CC(C)=CC(C)=O, CC(C)=O, CC=C(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(C1)C(=O)C=C1C2CCC2C1CC1OC(=O)CC12

Scaffold Graph/Node level:
OC1CCC2C(C1)C(O)CC1C2CCC2C3CC(O)OC3CC21

Scaffold Graph level:
CC1CCC2C(C1)C(C)CC1C2CCC2C3CC(C)CC3CC21

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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: 3.422

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Chemical structure download