EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1IA46M0D13

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1IA46M0D13


InChI Key	JPPWBLJZZGUVSC-LGESHGINSA-N
Smiles	O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1C3=CC(=O)C(=C4C(=C(O)C=C([C@H]5Oc6cc(O)cc(O)c6C[C@H]5O)C4=C3)O)O
InChI	InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,27-33,36-37,39H,8-9H2,(H,34,38)/t21-,22-,27?,28-,29-/m1/s1

InChI Key

JPPWBLJZZGUVSC-LGESHGINSA-N

Smiles

O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1C3=CC(=O)C(=C4C(=C(O)C=C([C@H]5Oc6cc(O)cc(O)c6C[C@H]5O)C4=C3)O)O

InChI

InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,27-33,36-37,39H,8-9H2,(H,34,38)/t21-,22-,27?,28-,29-/m1/s1

Property Name	Value
Molecular Formula	C29H24O12
Molecular Weight	564.13
AlogP	0.98
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	2.0
Polar Surface Area	214.44
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C29H24O12

Molecular Weight

564.13

AlogP

0.98

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

2.0

Polar Surface Area

214.44

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	4670-05-7
NORMAN SUSDAT
FDA SRS	1IA46M0D13

Resources

Reference

CAS NUMBER

4670-05-7

NORMAN SUSDAT

FDA SRS

1IA46M0D13

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

THEAFLAVIN

Structure

Physicochemical Descriptors

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