Summary

IMPPAT Phytochemical identifier: IMPHY012414

Phytochemical name: Clemontanoside B

Synonymous chemical names:
clemontanoside b

External chemical identifiers:
CID:179846

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Chemical structure information

SMILES:
OCC1OC(OC2C(OC(C(C2O)O)COC2OC(C)C(C(C2O)O)O)OC(=O)C23CCC4(C(=CCC5C4(C)CCC4C5(C)CCC(C4(C)C)OC4OC(CO)C(C(C4O)O)O)C3CC(CC2)(C)C)C)C(C(C1O)O)O

InChI:
InChI=1S/C54H88O22/c1-23-32(57)36(61)40(65)44(70-23)69-22-28-35(60)39(64)43(75-46-42(67)38(63)34(59)27(21-56)72-46)47(73-28)76-48(68)54-17-15-49(2,3)19-25(54)24-9-10-30-51(6)13-12-31(74-45-41(66)37(62)33(58)26(20-55)71-45)50(4,5)29(51)11-14-53(30,8)52(24,7)16-18-54/h9,23,25-47,55-67H,10-22H2,1-8H3

InChIKey:
HNMWWBLBQZSWGD-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCCC6O))O))COCOCC)CCC6O))O))O)))))))))OC=O)CCCCC=CCCC6C)CCCC6C)CCCC6C)C))OCOCCO))CCC6O))O))O)))))))))))))))))C6CCCC%10))C)C)))))C))))))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1OC(COC2CCCCO2)CCC1OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1OC(COC2CCCCO2)CCC1OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.24

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Chemical structure download