Summary

IMPPAT Phytochemical identifier: IMPHY010930

Phytochemical name: Tubotaiwine

Synonymous chemical names:
tubotaiwine

External chemical identifiers:
CID:13783720, ChEMBL:CHEMBL508920, ChEBI:70515, ZINC:ZINC000034154543, SureChEMBL:SCHEMBL6239856, MolPort-039-338-395

---

Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@]42[C@H]2[C@H]([C@@H]1CCN2CC4)CC)cccc3

InChI:
InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13-,18+,20+/m0/s1

InChIKey:
RLAKWLFUMAABBE-STJTYLQHSA-N

DeepSMILES:
COC=O)C=CNcc[C@@]5[C@H][C@H][C@@H]9CCN6CC9))))))CC)))))cccc6

Functional groups:
CN(C)C, cNC(C)=C(C)C(=O)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2CCC1CC23

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CC3CCN4CCC12C4C3

Scaffold Graph level:
C1CCC2C(C1)CC1CC3CCC4CCC12C4C3

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Strychnos alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type, Corynanthe type, Strychnos type

NP-Likeness score: 1.644

---

Chemical structure download