Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016800

Phytochemical name: Deoxytylophorinine

Synonymous chemical names:
Deoxytylophorinine, deoxytylophorinine

External chemical identifiers:
CID:CID_6426880, ChEMBL:CHEMBL497756, SureChEMBL:SCHEMBL13222726

---

Chemical structure information

SMILES:
COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CC2CCCN2C1)OC

InChI:
InChI=1S/C23H25NO3/c1-25-15-6-7-16-17-9-14-5-4-8-24(14)13-21(17)20-12-23(27-3)22(26-2)11-19(20)18(16)10-15/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3

InChIKey:
RFPUTOSCASFEEO-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)cccOC))ccc6cc%10CCCCCN5C9)))))))))))OC

Functional groups:
cOC, CN(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21

Scaffold Graph level:
C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Phenanthroindolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 0.423

---

Chemical structure download