Summary

IMPPAT Phytochemical identifier: IMPHY010442

Phytochemical name: Methyl 2-[(1S,3S,5S,7S,8S,9R,11S,12S,13R,16S)-5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate

Synonymous chemical names:
sandoricin

External chemical identifiers:
CID:164344, ChEBI:169093

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Chemical structure information

SMILES:
COC(=O)C[C@@H]1[C@]2(C)[C@H](C[C@@H](C1(C)C)OC(=O)C)O[C@]13C(=C)[C@@H]2C[C@@H]([C@@]3(C)[C@H](OC(=O)[C@H]1O)c1ccoc1)OC(=O)C

InChI:
InChI=1S/C31H40O11/c1-15-19-11-23(40-17(3)33)30(7)26(18-9-10-38-14-18)41-27(36)25(35)31(15,30)42-22-13-21(39-16(2)32)28(4,5)20(29(19,22)6)12-24(34)37-8/h9-10,14,19-23,25-26,35H,1,11-13H2,2-8H3/t19-,20-,21-,22-,23-,25+,26+,29+,30-,31+/m0/s1

InChIKey:
FPZCLGWPFTXULY-IXRXKZEESA-N

DeepSMILES:
COC=O)C[C@@H][C@]C)[C@H]C[C@@H]C6C)C))OC=O)C)))))O[C@@]C=C)[C@@H]6C[C@@H][C@@]6C)[C@H]OC=O)[C@H]%10O))))cccoc5)))))))OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CCCCC12

Scaffold Graph/Node level:
CC1C2CCC3C(C4CCOC4)OC(O)CC13OC1CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCCCC4CC2(C1)C3C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.624

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Chemical structure download