EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID60912756

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID60912756


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


InChI Key	GCLHKQZTLUKUTE-UHFFFAOYSA-N
Smiles	CC1=C(C(=C2C(=C1)C=CC(=C2O)C3=C(C4=C(C(=C(C=C4C=C3)C)C(=O)C)O)O)O)C(=O)C
InChI	InChI=1S/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3

InChI Key

GCLHKQZTLUKUTE-UHFFFAOYSA-N

Smiles

CC1=C(C(=C2C(=C1)C=CC(=C2O)C3=C(C4=C(C(=C(C=C4C=C3)C)C(=O)C)O)O)O)C(=O)C

InChI

InChI=1S/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3

Property Name	Value
Molecular Formula	C26H22O6
Molecular Weight	430.14
AlogP	5.5
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	115.06
Molecular species	None
Aromatic Rings	4.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H22O6

Molecular Weight

430.14

AlogP

5.5

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

115.06

Molecular species

None

Aromatic Rings

4.0

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	99305-33-6
NORMAN SUSDAT
PubChem	188516
ChemSpider	163847.0

Resources

Reference

CAS NUMBER

99305-33-6

NORMAN SUSDAT

PubChem

188516

ChemSpider

163847.0


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).

1,1'-(1,1',8,8'-TETRAHYDROXY-6,6'-DIMETHYL[2,2'-BINAPHTHALENE]-7,7'-DIYL)DI(ETHAN-1-ONE)

Structure

Physicochemical Descriptors

Cross References