Summary

IMPPAT Phytochemical identifier: IMPHY014769

Phytochemical name: 6beta-Hydroxyhyoscyamine

Synonymous chemical names:
6β-hydroxy-hyoscyamine, 6β-hydroxyhyoscyamine

External chemical identifiers:
CID:91746610

---

Chemical structure information

SMILES:
OCC(c1ccccc1)C(=O)O[C@H]1CC2C[C@@H](C(C1)N2C)O

InChI:
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14?,15?,16-/m0/s1

InChIKey:
WTQYWNWRJNXDEG-UJDPBXBYSA-N

DeepSMILES:
OCCcccccc6))))))C=O)O[C@H]CCC[C@@H]CC7)N5C)))O

Functional groups:
CC(=O)OC, CN(C)C, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OC1CC2CCC(C1)N2

Scaffold Graph/Node level:
OC(CC1CCCCC1)OC1CC2CCC(C1)N2

Scaffold Graph level:
CC(CC1CCCCC1)CC1CC2CCC(C2)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Tropane alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 1.624

---

Chemical structure download