Summary

IMPPAT Phytochemical identifier: IMPHY005208

Phytochemical name: Hydrangenoside A

Synonymous chemical names:
hydrangenoside a

External chemical identifiers:
CID:21595218, ZINC:ZINC000095911933, SureChEMBL:SCHEMBL424547

---

Chemical structure information

SMILES:
C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1CC(=O)C[C@@H](O1)CC(=O)CCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3/t20-,21+,22+,23-,25+,26+,27-,28+,30-,31-/m0/s1

InChIKey:
BAKYVUHOODEWGV-LQIRLRFUSA-N

DeepSMILES:
C=C[C@H][C@@H]OC=C[C@H]6C[C@H]CC=O)C[C@@H]O6)CC=O)CCcccccc6))O))))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C=CC, CC(C)=O, CO, COC, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)CC1CC(=O)CC(CC2C=COC(OC3CCCCO3)C2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)CC1CC(O)CC(CC2CCOC(OC3CCCCO3)C2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CC(C)CC(CC2CCCC(CC3CCCCC3)C2)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: Secoiridoid monoterpenoids

NP-Likeness score: 2.258

---

Chemical structure download