Summary

IMPPAT Phytochemical identifier: IMPHY004455

Phytochemical name: Sinactine

Synonymous chemical names:
sinactine

External chemical identifiers:
CID:5321317, ChEBI:81368, SureChEMBL:SCHEMBL2742533, MolPort-039-339-180

---

Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN1C2Cc2ccc3c(c2C1)OCO3

InChI:
InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3

InChIKey:
UWEHVAXMSWXKRW-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))CCNC6Ccccccc6C%10))OCO5

Functional groups:
CN(C)C, c1cOCO1, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCN1Cc3c(ccc4c3OCO4)CC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CC3C(CCC4OCOC43)CC21

Scaffold Graph level:
C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Protoberberine alkaloids

NP-Likeness score: 1.012

---

Chemical structure download