Summary

IMPPAT Phytochemical identifier: IMPHY003451

Phytochemical name: 2-[2-[6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,6R,7S,12S,15R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihyd

Synonymous chemical names:
capsicosin

External chemical identifiers:
CID:401299, ChEMBL:CHEMBL1970952

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Chemical structure information

SMILES:
OCC1OC(OC2C[C@@H]3CC[C@@H]4[C@@H](C3(C[C@H]2O)C)CCC2([C@H]4CC3C2[C@@H]([C@]2(O3)CCC(CO2)C)C)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O)O)O

InChI:
InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3/t20?,21-,22-,23+,24-,25-,26+,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57+/m0/s1

InChIKey:
RZWGPDBWOSUYCQ-ITAKGEODSA-N

DeepSMILES:
OCCOCOCC[C@@H]CC[C@@H][C@@H]C6C[C@H]%10O)))C))CCC[C@H]6CCC5[C@@H][C@]O5)CCCCO6))C)))))C))))))C))))))))))))CCC6O))OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCO))CCC6O))O))O)))))))O))))))))))))O

Functional groups:
CO, COC(C)OC, CO[C@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCOC(OC3CCC(OC4CCOC(OC5CCC6C(CCC7C6CCC6C8CC9(CCCCO9)OC8CC67)C5)C4)OC3)C2OC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCC(OC4CCOC(OC5CCC6C(CCC7C6CCC6C8CC9(CCCCO9)OC8CC67)C5)C4)OC3)C2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCC(CC4CCCC(CC5CCC6C(CCC7C6CCC6C8CC9(CCCCC9)CC8CC67)C5)C4)CC3)C2CC2CCCCC2)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: Spirostane steroids

NP-Likeness score: 1.712

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Chemical structure download