EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X3VHC7Q8G9
EPA CompTox	DTXSID0020787

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X3VHC7Q8G9

EPA CompTox

DTXSID0020787


InChI Key	KXNUPFFSGSRABD-UHFFFAOYNA-N
Smiles	Cc1cc(O)c2C(=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)c8c(O)cc(C)c(O)c8C(=O)C467)C35C(=O)c2c1O)O
InChI	InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3/t13-,14+,17-,18+,23-,24-,29+,30-/m1/s1

InChI Key

KXNUPFFSGSRABD-UHFFFAOYNA-N

Smiles

Cc1cc(O)c2C(=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)c8c(O)cc(C)c(O)c8C(=O)C467)C35C(=O)c2c1O)O

InChI

InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3/t13-,14+,17-,18+,23-,24-,29+,30-/m1/s1

Property Name	Value
Molecular Formula	C30H22O12
Molecular Weight	574.11
AlogP	1.11
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	8.0
Polar Surface Area	230.12
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C30H22O12

Molecular Weight

574.11

AlogP

1.11

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

8.0

Polar Surface Area

230.12

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	21884-44-6
NORMAN SUSDAT
FDA SRS	X3VHC7Q8G9
ChemSpider	17215083.0

Resources

Reference

CAS NUMBER

21884-44-6

NORMAN SUSDAT

FDA SRS

X3VHC7Q8G9

ChemSpider

17215083.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

LUTEOSKYRIN

Structure

Physicochemical Descriptors

Cross References