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


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
Number of Rotational Bond	7.0
Polar Surface Area	92.04
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H30O7

Molecular Weight

430.2

AlogP

4.55

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

92.04

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

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ATHAMANTIN

Structure

Physicochemical Descriptors

Cross References