Summary

IMPPAT Phytochemical identifier: IMPHY015055

Phytochemical name: (2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecah

Synonymous chemical names:
quinoside d

External chemical identifiers:
CID:176597

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CCC5[C@@]4(C)CCC4[C@]5(C)CCC(C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)[C@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-32(54)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)35(33(55)36(64-40)37(57)58)63-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24-,25?,26?,27?,28+,29-,30+,31-,32-,33+,34-,35+,36+,38+,39+,40-,44+,45-,46-,47+/m1/s1

InChIKey:
BAJBCZHVQXVBMJ-PQLKQRIHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CCC[C@@]6C)CCC[C@]6C)CCCC6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))))))))[C@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2

---

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: 2.539

---

Chemical structure download