EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	2OP8987K2X
EPA CompTox	DTXSID50183357

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

2OP8987K2X

EPA CompTox

DTXSID50183357


InChI Key	XFZJEEAOWLFHDH-VUGKQVTMSA-N
Smiles	O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
InChI	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1

InChI Key

XFZJEEAOWLFHDH-VUGKQVTMSA-N

Smiles

O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O

InChI

InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1

Property Name	Value
Molecular Formula	C30H26O12
Molecular Weight	578.14
AlogP	3.0
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	3.0
Polar Surface Area	220.76
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C30H26O12

Molecular Weight

578.14

AlogP

3.0

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

3.0

Polar Surface Area

220.76

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	29106-51-2
NORMAN SUSDAT
FDA SRS	2OP8987K2X
PubChem	147299
ChemSpider	129882.0

Resources

Reference

CAS NUMBER

29106-51-2

NORMAN SUSDAT

FDA SRS

2OP8987K2X

PubChem

147299

ChemSpider

129882.0

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

PROCYANIDIN B4

Structure

Physicochemical Descriptors

Cross References