Summary

IMPPAT Phytochemical identifier: IMPHY002110

Phytochemical name: Senegin II

Synonymous chemical names:
senegin iis

External chemical identifiers:
CID:11953920

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)OC)C)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)C(=O)O)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/m0/s1

InChIKey:
MNXFXXWQAAMVMW-IXESHWLYSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CO[C@H][C@@H][C@H]6O))O))O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H][C@@H]O[C@@H][C@@H][C@@H]6O))OC=O)/C=C/cccccc6)OC)))OC)))))))))))C)))OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)C=O)O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))[C@@H]6CCCC%10))C)C)))))CO)))))))))))))))))))))[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, c/C=C/C(=O)OC, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1COC(OC(=O)C23CCCCC2C2=CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1COC(OC(O)C23CCCCC2C2CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CC(C)C23CCCCC2C2CCC4C5CCC(CC6CCCCC6)CC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)C1

---

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: 1.835

---

Chemical structure download