EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V22N3E2U32
EPA CompTox	DTXSID20883251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V22N3E2U32

EPA CompTox

DTXSID20883251


InChI Key	MREKHRDVEZGVPJ-MBSSZBPUSA-N
Smiles	CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)/C=C/C=C(C)C(O)=O)C(C)(C)CCC1
InChI	InChI=1S/C30H40O2/c1-23(13-8-9-14-24(2)17-11-18-27(5)29(31)32)15-10-16-25(3)20-21-28-26(4)19-12-22-30(28,6)7/h8-11,13-18,20-21H,12,19,22H2,1-7H3,(H,31,32)/b9-8+,15-10+,17-11+,21-20+,23-13+,24-14-,25-16+,27-18+

InChI Key

MREKHRDVEZGVPJ-MBSSZBPUSA-N

Smiles

CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)/C=C/C=C(C)C(O)=O)C(C)(C)CCC1

InChI

InChI=1S/C30H40O2/c1-23(13-8-9-14-24(2)17-11-18-27(5)29(31)32)15-10-16-25(3)20-21-28-26(4)19-12-22-30(28,6)7/h8-11,13-18,20-21H,12,19,22H2,1-7H3,(H,31,32)/b9-8+,15-10+,17-11+,21-20+,23-13+,24-14-,25-16+,27-18+

Property Name	Value
Molecular Formula	C30H40O2
Molecular Weight	432.3
AlogP	8.61
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	37.3
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C30H40O2

Molecular Weight

432.3

AlogP

8.61

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

37.3

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	1107-26-2
NORMAN SUSDAT
FDA SRS	V22N3E2U32
PubChem	6436320
ChemSpider	4940966.0

Resources

Reference

CAS NUMBER

1107-26-2

NORMAN SUSDAT

FDA SRS

V22N3E2U32

PubChem

6436320

ChemSpider

4940966.0

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, 3 November 2025

CI 40820

Structure

Physicochemical Descriptors

Cross References