EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID10199732

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID10199732


InChI Key	HLBPOYVRLSXWJJ-PDSMFRHLSA-N
Smiles	COC1=CC(=CC(OC)=C1OC)[C@H]1[C@@H]2[C@H](COC2=O)CC2=C(O)C3=C(OCO3)C=C12
InChI	InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1

InChI Key

HLBPOYVRLSXWJJ-PDSMFRHLSA-N

Smiles

COC1=CC(=CC(OC)=C1OC)[C@H]1[C@@H]2[C@H](COC2=O)CC2=C(O)C3=C(OCO3)C=C12

InChI

InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1

Property Name	Value
Molecular Formula	C22H22O8
Molecular Weight	414.13
AlogP	2.62
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	92.68
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H22O8

Molecular Weight

414.13

AlogP

2.62

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

92.68

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	518-29-6
NORMAN SUSDAT
PubChem	92122
ChemSpider	83168.0

Resources

Reference

CAS NUMBER

518-29-6

NORMAN SUSDAT

PubChem

92122

ChemSpider

83168.0


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).

BETA-PELTATIN

Structure

Physicochemical Descriptors

Cross References