Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010739

Phytochemical name: Pubescine

Synonymous chemical names:
pubescine(4,6-dien-3-oxo-n-demethylconanine), pubescine, Pubescine, (-)-aricine

External chemical identifiers:
CID:CID_72313, ChEMBL:CHEMBL1329821, ZINC:ZINC000055300968, FDASRS:TP250R6K5B, SureChEMBL:SCHEMBL1654918, MolPort-000-723-584

---

Chemical structure information

SMILES:
COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@H]1[C@@H](C2)[C@H](C)OC=C1C(=O)OC

InChI:
InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20-/m0/s1

InChIKey:
KXEMQEGRZWUKJS-RURTYGRKSA-N

DeepSMILES:
COcccccc6)[nH]cc5CCN[C@H]6C[C@H][C@@H]C6)[C@H]C)OC=C6C=O)OC

Functional groups:
cOC, c[nH]c, CN(C)C, COC(=O)C(=COC)C

Link to spectral information:
MSBNK-RIKEN_NPDepo-NGA01248, MSBNK-RIKEN_NPDepo-NGA01246, MSBNK-RIKEN_NPDepo-NGA01247, MSBNK-RIKEN_NPDepo-CB000142, MSBNK-RIKEN_NPDepo-NGA01245

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12

Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Yohimbine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 1.307

---

Chemical structure download