EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PC0M1D2T2Y
EPA CompTox	DTXSID601024411

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PC0M1D2T2Y

EPA CompTox

DTXSID601024411


InChI Key	RIOSSPWEPWYRLD-SBQWKNPYSA-N
Smiles	O=CC12CCC(OC(=O)C=C(C)C)CC2(O)CCC3C1CCC4(C)C(C5=COC(=O)C=C5)CCC34O
InChI	InChI=1/C29H38O7/c1-18(2)14-25(32)36-20-6-11-27(17-30)22-7-10-26(3)21(19-4-5-24(31)35-16-19)9-13-29(26,34)23(22)8-12-28(27,33)15-20/h4-5,14,16-17,20-23,33-34H,6-13,15H2,1-3H3

InChI Key

RIOSSPWEPWYRLD-SBQWKNPYSA-N

Smiles

O=CC12CCC(OC(=O)C=C(C)C)CC2(O)CCC3C1CCC4(C)C(C5=COC(=O)C=C5)CCC34O

InChI

InChI=1/C29H38O7/c1-18(2)14-25(32)36-20-6-11-27(17-30)22-7-10-26(3)21(19-4-5-24(31)35-16-19)9-13-29(26,34)23(22)8-12-28(27,33)15-20/h4-5,14,16-17,20-23,33-34H,6-13,15H2,1-3H3

Property Name	Value
Molecular Formula	C29H38O7
Molecular Weight	498.26
AlogP	4.05
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	114.04
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C29H38O7

Molecular Weight

498.26

AlogP

4.05

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

114.04

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	67696-82-6
NORMAN SUSDAT
FDA SRS	PC0M1D2T2Y
PubChem	6917708

Resources

Reference

CAS NUMBER

67696-82-6

NORMAN SUSDAT

FDA SRS

PC0M1D2T2Y

PubChem

6917708

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

ACRIHELLIN

Structure

Physicochemical Descriptors

Cross References