EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	N64VN7M7WB
EPA CompTox	DTXSID30172320

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

N64VN7M7WB

EPA CompTox

DTXSID30172320


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


InChI Key	KPLBOWKEQXYXSD-PKTZIBPZSA-N
Smiles	CC(C)CC(=O)O[C@H]1[C@H](OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)CC(C)C
InChI	InChI=1S/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3/t22-,23+/m1/s1

InChI Key

KPLBOWKEQXYXSD-PKTZIBPZSA-N

Smiles

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

InChI

InChI=1S/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3/t22-,23+/m1/s1

Property Name	Value
Molecular Formula	C24H30O7
Molecular Weight	430.2
AlogP	4.55
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	92.04
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H30O7

Molecular Weight

430.2

AlogP

4.55

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

7.0

Polar Surface Area

92.04

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	1892-56-4
NORMAN SUSDAT
FDA SRS	N64VN7M7WB
PubChem	442051
ChemSpider	390599.0

Resources

Reference

CAS NUMBER

1892-56-4

NORMAN SUSDAT

FDA SRS

N64VN7M7WB

PubChem

442051

ChemSpider

390599.0


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).

ATHAMANTIN

Structure

Physicochemical Descriptors

Cross References