EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID90186701

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID90186701


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


InChI Key	YTLKDGZSNPIHNO-UXHICEINSA-N
Smiles	CC(=O)O[C@H]1[C@H](OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)C=C(C)C
InChI	InChI=1S/C21H22O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-10,19-20H,1-5H3/t19-,20+/m1/s1

InChI Key

YTLKDGZSNPIHNO-UXHICEINSA-N

Smiles

CC(=O)O[C@H]1[C@H](OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)C=C(C)C

InChI

InChI=1S/C21H22O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-10,19-20H,1-5H3/t19-,20+/m1/s1

Property Name	Value
Molecular Formula	C21H22O7
Molecular Weight	386.14
AlogP	3.45
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	92.04
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H22O7

Molecular Weight

386.14

AlogP

3.45

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

4.0

Polar Surface Area

92.04

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	33044-93-8
NORMAN SUSDAT
PubChem	442137
ChemSpider	390657.0

Resources

Reference

CAS NUMBER

33044-93-8

NORMAN SUSDAT

PubChem

442137

ChemSpider

390657.0


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).

2-BUTANOIC ACID, 3-METHYL-, 1-(9-(ACETYLOXY)-8,9-DIHYDRO-2-OXO-2H-FURO(2,3-H)-1-BENZOPYRAN-8-YL)-1-METHYLETHYL ESTER, (8S-CIS)-

Structure

Physicochemical Descriptors

Cross References