EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3IK6592UBW
EPA CompTox	DTXSID30199653

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3IK6592UBW

EPA CompTox

DTXSID30199653


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


InChI Key	NEZONWMXZKDMKF-SNVBAGLBSA-N
Smiles	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
InChI	InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1

InChI Key

NEZONWMXZKDMKF-SNVBAGLBSA-N

Smiles

CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C

InChI

InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1

Property Name	Value
Molecular Formula	C16H16O5
Molecular Weight	288.1
AlogP	2.12
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	94.83
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H16O5

Molecular Weight

288.1

AlogP

2.12

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

94.83

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	517-89-5
NORMAN SUSDAT
FDA SRS	3IK6592UBW
PubChem	479503
ChemSpider	5019.0

Resources

Reference

CAS NUMBER

517-89-5

NORMAN SUSDAT

FDA SRS

3IK6592UBW

PubChem

479503

ChemSpider

5019.0


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).

(+)-SHIKONIN

Structure

Physicochemical Descriptors

Cross References