Summary

IMPPAT Phytochemical identifier: IMPHY013918

Phytochemical name: 1-[14-Hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-

Synonymous chemical names:
caratuberside a

External chemical identifiers:
CID:189697

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Chemical structure information

SMILES:
COC1C(O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C(=O)C)C)C)OC(C1OC1OC(CO)C(C(C1O)O)O)C

InChI:
InChI=1S/C34H56O12/c1-16(36)20-10-13-34(41)22-7-6-18-14-19(8-11-32(18,3)21(22)9-12-33(20,34)4)44-31-27(40)29(42-5)28(17(2)43-31)46-30-26(39)25(38)24(37)23(15-35)45-30/h17-31,35,37-41H,6-15H2,1-5H3

InChIKey:
WXLJRYSLYQBMGF-UHFFFAOYSA-N

DeepSMILES:
COCCO)COCCCCCC6)CCCC6CCCC6O)CCC5C=O)C))))))C)))))))))C))))))OCC6OCOCCO))CCC6O))O))O)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)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: 2.504

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Chemical structure download