EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	QHJ45RLC3Q
EPA CompTox	DTXSID70202695

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

QHJ45RLC3Q

EPA CompTox

DTXSID70202695


InChI Key	QFAPJWSQKUFHAP-UHFFFAOYSA-N
Smiles	CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C3=C1C2=C1C2=C(C(O)=CC(CO)=C2)C(=O)C2=C(O)C=C(O)C3=C12
InChI	InChI=1S/C30H18O9/c1-9-2-11-19(13(32)3-9)29(38)25-17(36)6-15(34)23-24-16(35)7-18(37)26-28(24)22(21(11)27(23)25)12-4-10(8-31)5-14(33)20(12)30(26)39/h2-7,31-37H,8H2,1H3

InChI Key

QFAPJWSQKUFHAP-UHFFFAOYSA-N

Smiles

CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C3=C1C2=C1C2=C(C(O)=CC(CO)=C2)C(=O)C2=C(O)C=C(O)C3=C12

InChI

InChI=1S/C30H18O9/c1-9-2-11-19(13(32)3-9)29(38)25-17(36)6-15(34)23-24-16(35)7-18(37)26-28(24)22(21(11)27(23)25)12-4-10(8-31)5-14(33)20(12)30(26)39/h2-7,31-37H,8H2,1H3

Property Name	Value
Molecular Formula	C30H18O9
Molecular Weight	522.1
AlogP	4.24
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	1.0
Polar Surface Area	175.75
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C30H18O9

Molecular Weight

522.1

AlogP

4.24

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

1.0

Polar Surface Area

175.75

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	54328-09-5
NORMAN SUSDAT
FDA SRS	QHJ45RLC3Q
PubChem	5490324
ChemSpider	4590328.0

Resources

Reference

CAS NUMBER

54328-09-5

NORMAN SUSDAT

FDA SRS

QHJ45RLC3Q

PubChem

5490324

ChemSpider

4590328.0

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

PROTOPSEUDOHYPERICIN

Structure

Physicochemical Descriptors

Cross References