EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20223658

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20223658


InChI Key	UKRJEVDCOVVSAB-BENTYHEHSA-N
Smiles	O[C@@H]1[C@H](Oc2c([C@@H]3[C@H](Oc4cc(O)cc(O)c4C3=O)c3cc(O)c(O)cc3)c(O)cc(O)c2C1=O)c1cc(O)c(O)cc1
InChI	InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27-,28+,29+/m0/s1

InChI Key

UKRJEVDCOVVSAB-BENTYHEHSA-N

Smiles

O[C@@H]1[C@H](Oc2c([C@@H]3[C@H](Oc4cc(O)cc(O)c4C3=O)c3cc(O)c(O)cc3)c(O)cc(O)c2C1=O)c1cc(O)c(O)cc1

InChI

InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27-,28+,29+/m0/s1

Property Name	Value
Molecular Formula	C30H22O13
Molecular Weight	590.11
AlogP	3.11
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	3.0
Polar Surface Area	234.67
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C30H22O13

Molecular Weight

590.11

AlogP

3.11

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

3.0

Polar Surface Area

234.67

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	73428-17-8
NORMAN SUSDAT
PubChem	198549
ChemSpider	171850.0

Resources

Reference

CAS NUMBER

73428-17-8

NORMAN SUSDAT

PubChem

198549

ChemSpider

171850.0

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

MANNIFLAVANONE

Structure

Physicochemical Descriptors

Cross References