EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30946765

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30946765


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	BHLLOBXLOWXZDQ-UHFFFAOYSA-N
Smiles	OCC1=C(OC)C(OC)=CC=C1C(O)C2C3=C(OC)C=4OCOC4C=C3CCN2C
InChI	InChI=1/C22H27NO7/c1-23-8-7-12-9-16-21(30-11-29-16)22(28-4)17(12)18(23)19(25)13-5-6-15(26-2)20(27-3)14(13)10-24/h5-6,9,18-19,24-25H,7-8,10-11H2,1-4H3

InChI Key

BHLLOBXLOWXZDQ-UHFFFAOYSA-N

Smiles

OCC1=C(OC)C(OC)=CC=C1C(O)C2C3=C(OC)C=4OCOC4C=C3CCN2C

InChI

InChI=1/C22H27NO7/c1-23-8-7-12-9-16-21(30-11-29-16)22(28-4)17(12)18(23)19(25)13-5-6-15(26-2)20(27-3)14(13)10-24/h5-6,9,18-19,24-25H,7-8,10-11H2,1-4H3

Property Name	Value
Molecular Formula	C22H27NO7
Molecular Weight	417.18
AlogP	2.2
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	89.85
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H27NO7

Molecular Weight

417.18

AlogP

2.2

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

89.85

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	23942-99-6
NORMAN SUSDAT
PubChem	98447

Resources

Reference

CAS NUMBER

23942-99-6

NORMAN SUSDAT

PubChem

98447


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

[S-(R,S)]-3,4-DIMETHOXY-A1-(5,6,7,8-TETRAHYDRO-4-METHOXY-6-METHYL-1,3-DIOXOLO[4,5-G]ISOQUINOLIN-5-YL)-O-XYLENE-A,A'-DIOL

Structure

Physicochemical Descriptors

Cross References

[S-(R*,S*)]-3,4-DIMETHOXY-A1-(5,6,7,8-TETRAHYDRO-4-METHOXY-6-METHYL-1,3-DIOXOLO[4,5-G]ISOQUINOLIN-5-YL)-O-XYLENE-A,A'-DIOL

Structure

Physicochemical Descriptors

Cross References

[S-(R,S)]-3,4-DIMETHOXY-A1-(5,6,7,8-TETRAHYDRO-4-METHOXY-6-METHYL-1,3-DIOXOLO[4,5-G]ISOQUINOLIN-5-YL)-O-XYLENE-A,A'-DIOL