Summary

IMPPAT Phytochemical identifier: IMPHY009440

Phytochemical name: Datumetine

Synonymous chemical names:
datumetine

External chemical identifiers:
CID:181868

---

Chemical structure information

SMILES:
COc1ccc(cc1C1CC2CCC(C1)N2C)C(=O)O

InChI:
InChI=1S/C16H21NO3/c1-17-12-4-5-13(17)8-11(7-12)14-9-10(16(18)19)3-6-15(14)20-2/h3,6,9,11-13H,4-5,7-8H2,1-2H3,(H,18,19)

InChIKey:
CMMJWJKGQZIJPB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6CCCCCCC7)N5C))))))))))C=O)O

Functional groups:
CN(C)C, cC(=O)O, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CC3CCC(C2)N3)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCC(C2)N3)CC1

Scaffold Graph level:
C1CCC(C2CC3CCC(C3)C2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Tropane alkaloids

ClassyFire Subclass: Phenyltropanes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 0.19

---

Chemical structure download