Summary

IMPPAT Phytochemical identifier: IMPHY014624

Phytochemical name: Dammaran-3,6,12,20,25-pentol-6-O-rhamnopyranosyl-(1-2)-O-glucopyranoside

Synonymous chemical names:
20( r)-dammaran-3β,6α,12β,20,25-pentol and its 6-o-α-l-rhamnopyranosyl(1→2)-o-β-d-glucopyranoside

External chemical identifiers:
CID:129010973

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCCC(O)(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C42H74O14/c1-20-28(46)30(48)32(50)35(53-20)56-33-31(49)29(47)24(19-43)55-36(33)54-23-18-41(8)25(39(6)15-12-26(45)38(4,5)34(23)39)17-22(44)27-21(11-16-40(27,41)7)42(9,52)14-10-13-37(2,3)51/h20-36,43-52H,10-19H2,1-9H3/t20-,21-,22+,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36+,39+,40+,41+,42+/m0/s1

InChIKey:
XDQQABSJWYGGCC-PXQVKCIKSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@@]CCCCO)C)C)))))O)C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CC3C4CCCC4CCC3C3CCCCC23)CC1

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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: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.844

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Chemical structure download