Summary

IMPPAT Phytochemical identifier: IMPHY014937

Phytochemical name: Inerminoside B

Synonymous chemical names:
inerminoside b

External chemical identifiers:
CID:102275330

---

Chemical structure information

SMILES:
OC/C=C(/CC/C=C(/C(=O)OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1OC=C([C@@H]2[C@@H]1[C@H](C)[C@H](C2)O)C(=O)O)C)C

InChI:
InChI=1S/C31H46O16/c1-14(7-8-32)5-4-6-15(2)27(40)43-12-31(41)13-44-30(25(31)37)46-24-23(36)22(35)20(10-33)45-29(24)47-28-21-16(3)19(34)9-17(21)18(11-42-28)26(38)39/h6-7,11,16-17,19-25,28-30,32-37,41H,4-5,8-10,12-13H2,1-3H3,(H,38,39)/b14-7+,15-6+/t16-,17-,19+,20-,21+,22-,23+,24-,25+,28+,29+,30+,31-/m1/s1

InChIKey:
RAAZLUVKRWKOPP-IXTFQXLOSA-N

DeepSMILES:
OC/C=C/CC/C=C/C=O)OC[C@@]O)CO[C@H][C@@H]5O))O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO))))O[C@@H]OC=C[C@@H][C@@H]6[C@H]C)[C@H]C5)O)))))C=O)O)))))))))))))))))C)))))C

Functional groups:
C/C=C(/C)C, C/C=C(C)C(=O)OC, CO, CO[C@H](C)OC, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2C(OC2OCCCC2OC2CCCO2)O1

Scaffold Graph/Node level:
C1COC(OC2CCCOC2OC2OCCC3CCCC32)C1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCC3CCCC32)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: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 3.01

---

Chemical structure download