Summary

IMPPAT Phytochemical identifier: IMPHY012451

Phytochemical name: Stephasubine

Synonymous chemical names:
(+)-stephasubine, stephasubine

External chemical identifiers:
CID:190799, ZINC:ZINC000085894661

---

Chemical structure information

SMILES:
COc1cc2CCN([C@H]3c2cc1Oc1c(O)c(OC)cc2c1c(ncc2)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C

InChI:
InChI=1S/C36H34N2O6/c1-38-14-12-23-18-30(41-3)32-20-26(23)28(38)16-22-7-10-29(40-2)31(17-22)43-25-8-5-21(6-9-25)15-27-34-24(11-13-37-27)19-33(42-4)35(39)36(34)44-32/h5-11,13,17-20,28,39H,12,14-16H2,1-4H3/t28-/m1/s1

InChIKey:
NEYGQYOOZBPYMQ-MUUNZHRXSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10OccO)cOC))ccc6cncc6)))CccccOcccC%22)ccc6OC)))))))))cc6)))))))))))))))))))C

Functional groups:
CN(C)C, cO, cOC, cOc, cnc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)Cc1nccc3cccc(c13)Oc1ccc3c(c1)C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.815

---

Chemical structure download