Summary

IMPPAT Phytochemical identifier: IMPHY005687

Phytochemical name: [(2R,3R,5R,8R,10R,17R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Synonymous chemical names:
hypaconitine

External chemical identifiers:
CID:23337

---

Chemical structure information

SMILES:
COCC12CCC(C34[C@@H]2C(OC)C([C@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@](C2OC(=O)c2ccccc2)(C(C1O)OC)O)OC(=O)C)OC

InChI:
InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20?,21-,22?,23?,24-,25-,26?,27?,28?,30?,31-,32?,33-/m1/s1

InChIKey:
FIDOCHXHMJHKRW-PYHVONRRSA-N

DeepSMILES:
COCCCCCC[C@@H]6COC))C[C@H]5NC%11)C)))[C@@][C@@H][C@H]7C[C@@]C5OC=O)cccccc6)))))))))CC7O))OC)))O)))))OC=O)C))))))))OC

Functional groups:
CC(=O)OC, CN(C)C, CO, COC, cC(=O)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1

Scaffold Graph level:
CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.081

---

Chemical structure download