Summary

IMPPAT Phytochemical identifier: IMPHY010464

Phytochemical name: (1R,4R,6R,7R,10S,14S,16S,18R,19S)-10,14,18-trihydroxy-6-methyl-7-(5-oxo-2H-furan-3-yl)-16-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxapentacyclo[9.7.1.01,14.04,19.06,10]nonadecan-2-o

Synonymous chemical names:
strogoside

External chemical identifiers:
CID:101647511

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Chemical structure information

SMILES:
O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@H]1OC(=O)[C@]34[C@@H]1C2CC[C@]4(O)C[C@H](C[C@H]3O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C29H40O12/c1-12-21(32)22(33)23(34)24(39-12)40-14-8-18(30)29-20-16(3-5-27(29,36)9-14)28(37)6-4-15(13-7-19(31)38-11-13)26(28,2)10-17(20)41-25(29)35/h7,12,14-18,20-24,30,32-34,36-37H,3-6,8-11H2,1-2H3/t12-,14-,15+,16?,17+,18+,20+,21+,22+,23+,24-,26+,27-,28-,29+/m0/s1

InChIKey:
KQFJYBQSUBTVMD-QUYRHDNVSA-N

DeepSMILES:
O=COCC=C5)[C@H]CC[C@][C@]5C)C[C@H]OC=O)[C@@][C@@H]5C9CC[C@]6O)C[C@H]C[C@H]%10O)))O[C@@H]O[C@@H]C)[C@H][C@H][C@H]6O))O))O)))))))))))))))))))O

Functional groups:
CC1=CC(=O)OC1, CO, COC(C)=O, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CC2OC(=O)C45CCC(OC6CCCCO6)CC4CCC3C25)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CC2OC(O)C45CCC(OC6CCCCO6)CC4CCC3C25)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CC2CC(C)C45CCC(CC6CCCCC6)CC4CCC3C25)C1

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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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.13

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Chemical structure download