EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	SKG846KJ3G
EPA CompTox	DTXSID90983277

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

SKG846KJ3G

EPA CompTox

DTXSID90983277


InChI Key	QCDLLIUTDGNCPO-AEMJNJESSA-N
Smiles	CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)CC4=CC=C(C=C4)O
InChI	InChI=1S/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3/t16-,20+,21-,22-/m0/s1

InChI Key

QCDLLIUTDGNCPO-AEMJNJESSA-N

Smiles

CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)CC4=CC=C(C=C4)O

InChI

InChI=1S/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3/t16-,20+,21-,22-/m0/s1

Property Name	Value
Molecular Formula	C23H22O7
Molecular Weight	410.14
AlogP	1.78
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	110.13
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H22O7

Molecular Weight

410.14

AlogP

1.78

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

110.13

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	6466-74-6
NORMAN SUSDAT
FDA SRS	SKG846KJ3G
PubChem	174863
ChemSpider	152483.0

Resources

Reference

CAS NUMBER

6466-74-6

NORMAN SUSDAT

FDA SRS

SKG846KJ3G

PubChem

174863

ChemSpider

152483.0

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

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Structure

Physicochemical Descriptors

Cross References