Summary

IMPPAT Phytochemical identifier: IMPHY014330

Phytochemical name: 6alpha-Hydroxybuphanisine

Synonymous chemical names:
6α-hydroxybuphanisine

External chemical identifiers:
CID:15226551

---

Chemical structure information

SMILES:
CO[C@H]1C=C[C@@]23[C@@H](C1)N(CC2)[C@@H](c1c3cc2OCOc2c1)O

InChI:
InChI=1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/t10-,15+,16+,17+/m0/s1

InChIKey:
VCFGXYUXSWZFDE-CNFIPTJHSA-N

DeepSMILES:
CO[C@H]C=C[C@@][C@@H]C6)NCC5))[C@@H]cc6ccOCOc5c9)))))))))O

Functional groups:
CC=CC, COC, c1cOCO1, c[C@@H](O)N(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1

Scaffold Graph/Node level:
C1CCC23CCN(CC4CC5OCOC5CC42)C3C1

Scaffold Graph level:
C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Crinine- and haemanthamine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids, Isoquinoline alkaloids

NP-Likeness score: 2.669

---

Chemical structure download