EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	F2LTB9RH6T
EPA CompTox	DTXSID30203269

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

F2LTB9RH6T

EPA CompTox

DTXSID30203269


InChI Key	YLILOANQCQKPOD-UHFFFAOYSA-N
Smiles	CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C3=C1C2=C1C2=C(C(O)=CC(C)=C2)C(=O)C2=C(O)C=C(O)C3=C12
InChI	InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,31-36H,1-2H3

InChI Key

YLILOANQCQKPOD-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,31-36H,1-2H3

Property Name	Value
Molecular Formula	C30H18O8
Molecular Weight	506.1
AlogP	5.05
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Polar Surface Area	155.52
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C30H18O8

Molecular Weight

506.1

AlogP

5.05

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

6.0

Polar Surface Area

155.52

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	548-03-8
NORMAN SUSDAT
FDA SRS	F2LTB9RH6T
PubChem	5489488
ChemSpider	4590166.0

Resources

Reference

CAS NUMBER

548-03-8

NORMAN SUSDAT

FDA SRS

F2LTB9RH6T

PubChem

5489488

ChemSpider

4590166.0

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, 23^rd March 2026

PROTOHYPERICIN

Structure

Physicochemical Descriptors

Cross References