EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9SOB9E3987
EPA CompTox	DTXSID8022450

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9SOB9E3987

EPA CompTox

DTXSID8022450


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


InChI Key	CXQWRCVTCMQVQX-LSDHHAIUSA-N
Smiles	C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
InChI	InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1

InChI Key

CXQWRCVTCMQVQX-LSDHHAIUSA-N

Smiles

C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

InChI

InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1

Property Name	Value
Molecular Formula	C15H12O7
Molecular Weight	304.06
AlogP	1.19
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	127.45
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H12O7

Molecular Weight

304.06

AlogP

1.19

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

127.45

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	480-18-2
NORMAN SUSDAT
FDA SRS	9SOB9E3987
PubChem	439533
ChemSpider	621332.0

Resources

Reference

CAS NUMBER

480-18-2

NORMAN SUSDAT

FDA SRS

9SOB9E3987

PubChem

439533

ChemSpider

621332.0


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).

(+)-TAXIFOLIN

Structure

Physicochemical Descriptors

Cross References