EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E29LP3ZMUH
EPA CompTox	DTXSID30231502

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E29LP3ZMUH

EPA CompTox

DTXSID30231502


InChI Key	DEZFNHCVIZBHBI-ZHACJKMWSA-N
Smiles	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C=CC4=CC=CC=C4)OC(C=C3)(C)C)O)O
InChI	InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+

InChI Key

DEZFNHCVIZBHBI-ZHACJKMWSA-N

Smiles

CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C=CC4=CC=CC=C4)OC(C=C3)(C)C)O)O

InChI

InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+

Property Name	Value
Molecular Formula	C30H28O8
Molecular Weight	516.18
AlogP	5.4
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	144.52
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C30H28O8

Molecular Weight

516.18

AlogP

5.4

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

144.52

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	82-08-6
NORMAN SUSDAT
FDA SRS	E29LP3ZMUH
PubChem	5281847
ChemSpider	4445144.0

Resources

Reference

CAS NUMBER

82-08-6

NORMAN SUSDAT

FDA SRS

E29LP3ZMUH

PubChem

5281847

ChemSpider

4445144.0

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

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Structure

Physicochemical Descriptors

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