Summary

IMPPAT Phytochemical identifier: IMPHY006276

Phytochemical name: 6-[[12,14-Dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol

Synonymous chemical names:
locin

External chemical identifiers:
CID:590475

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Chemical structure information

SMILES:
CC(C1CCC2(C1(C)C(O)CC1C2CC=C2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)O)O)O

InChI:
InChI=1S/C27H44O7/c1-14(28)18-8-10-27(32)19-6-5-16-11-17(34-23-13-21(29)24(31)15(2)33-23)7-9-25(16,3)20(19)12-22(30)26(18,27)4/h5,14-15,17-24,28-32H,6-13H2,1-4H3

InChIKey:
GHPOHJMUQUXULM-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC5C)CO)CCC6CC=CC6C)CCCC6)OCCCO)CCO6)C))O))))))))))))))))))O)))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 3.054

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Chemical structure download