EcoDrugPlus


Synonyms	Dl-demethylcoclaurine Higenamine
Status
Molecule Category	UNKNOWN
UNII	TBV5O16GAP

Synonyms

Dl-demethylcoclaurine

Higenamine

Status

Molecule Category

UNKNOWN

UNII

TBV5O16GAP


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


InChI Key	WZRCQWQRFZITDX-UHFFFAOYSA-N
Smiles	Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChI	InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2

InChI Key

WZRCQWQRFZITDX-UHFFFAOYSA-N

Smiles

Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1

InChI

InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2

Property Name	Value
Molecular Formula	C16H17NO3
Molecular Weight	271.32
AlogP	2.23
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	72.72
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H17NO3

Molecular Weight

271.32

AlogP

2.23

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

72.72

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

20.0

Resources	Reference
ChEBI	18418
ChEMBL	CHEMBL19344
DrugBank	DB12779
FDA SRS	TBV5O16GAP
Human Metabolome Database	HMDB0033103
KEGG	C06346
PubChem	114840
SureChEMBL	SCHEMBL636788

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

Human Metabolome Database

KEGG

PubChem

SureChEMBL


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).

HIGENAMINE

Structure

Physicochemical Descriptors

Cross References