Jineol

HCID 177338

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Basic information

CAS: 178762-28-2
Standard SMILES: Oc1cnc2c(O)cccc2c1
InChIKey: IGDFDIZIHMFYGR-UHFFFAOYSA-N
Molecular formula: C9H7NO2
Average molar mass: 161.16 g/mol
Monoisotopic mass: 161.04767846

Overview

Jineol is a dihydroxyquinoline that is quinoline substituted by hydroxy groups at positions 3 and 8. Isolated from the centipede Scolopendra subspinipes, it exhibits cytotoxic activity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a dihydroxyquinoline, a quinoline alkaloid and a member of quinolines.

Names & identifiers

Preferred name: Jineol
IUPAC: quinoline-3,8-diol
English name: quinoline-3,8-diol
Molecular formula: C9H7NO2
Molecular weight: 161.16

Names & synonyms

Jineolquinoline-3,8-diol3,8-Quinolinediol3,8-DihydroxyquinolineTG4DD1DY9OUNII-TG4DD1DY9ONSC 694081NSC-694081CHEBI:66125DTXSID50170540RefChem:150492DTXCID2093031

Show more names

Jineol, 10 mM in DMSOBisphenol A Impurity 21inhibit,tumor,Scolopendra subspinipes,cytotoxic,centipede,Jineol,cytotoxic alkaloid,Inhibitor

849-461-7178762-28-2Fasudil Impurity 8NSC694081Jineol(3,8-Quinolinediol)CHEMBL450230orb1304401SCHEMBL4213727

Database identifiers

CAS: 178762-28-2
PubChem CID: 177338
DTXSID: DTXSID50170540
ChEMBL: CHEMBL450230
ChEBI: CHEBI:66125
UNII: TG4DD1DY9O
EC Number: 849-461-7
Nikkaji: J865.467K

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 53.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 163

Physicochemical properties

Boiling point: 397.2 · 397.2±22.0 °C(Predicted)
Density: 1.418 · 1.418±0.06 g/cm3(Predicted)
pka: 7.74 · 7.74±0.40(Predicted)
form: Solid
color: Off-white to pink
InChI: InChI=1S/C9H7NO2/c11-7-4-6-2-1-3-8(12)9(6)10-5-7/h1-5,11-12H
InChIKey: IGDFDIZIHMFYGR-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2O)C=C(O)C=1
FDA UNII: 4 DD1DY9O · TG4DD1DY9O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501

Chemistry & industry

Applications

UsesJineol is a cytotoxic alkaloid from the centipede Scolopendra subspinipes. Jineol exhibits modest cytotoxic activity in vitro against the growth of human tumor cell lines[1].

Suppliers23 total

郑州汇聚化工有限公司13393710386 · [email protected]

上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]

成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]

上海亚毓生物医药有限公司021-54370211 18051886391 · [email protected]

深圳菲斯生物科技有限公司0755-83725350 13380397412 · [email protected]

Additional notes · 1 item

DefinitionChEBI: Jineol is a dihydroxyquinoline that is quinoline substituted by hydroxy groups at positions 3 and 8. Isolated from the centipede Scolopendra subspinipes, it exhibits cytotoxic activity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a quinoline alkaloid, a member of quinolines and a dihydroxyquinoline.

Related reactions

2 records

New reaction record

HRID 399742As reactantuspto-grants-1998_10

HRID 399743As reactantuspto-grants-1998_10

Compound notes

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