EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID70178700

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID70178700


InChI Key	BFKORKXLSJUYSS-RQUSPXKASA-N
Smiles	COC1=CC(=CC(OC)=C1OC)[C@H]1[C@@H]2[C@H](COC2=O)CC2=C(OC)C3=C(OCO3)C=C12
InChI	InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1

InChI Key

BFKORKXLSJUYSS-RQUSPXKASA-N

Smiles

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

InChI

InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1

Property Name	Value
Molecular Formula	C23H24O8
Molecular Weight	428.15
AlogP	2.93
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	5.0
Polar Surface Area	81.68
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C23H24O8

Molecular Weight

428.15

AlogP

2.93

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

5.0

Polar Surface Area

81.68

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	23978-65-6
NORMAN SUSDAT
PubChem	159962
ChemSpider	140629.0

Resources

Reference

CAS NUMBER

23978-65-6

NORMAN SUSDAT

PubChem

159962

ChemSpider

140629.0


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 A METHYL ETHER

Structure

Physicochemical Descriptors

Cross References