EcoDrugPlus


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	KFFZENNMYQOFQK-SXXKULMJSA-N
Smiles	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(=O)\C=C\c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O
InChI	InChI=1S/C39H54O5/c1-34(2)18-20-39(33(43)44)21-19-37(6)25(27(39)23-34)10-13-32-36(5)16-14-26(35(3,4)31(36)15-17-38(32,37)7)28(40)11-8-24-9-12-29(41)30(42)22-24/h8-12,22,26-27,31-32,41-42H,13-21,23H2,1-7H3,(H,43,44)/b11-8+/t26-,27+,31+,32-,36+,37-,38-,39+/m1/s1

InChI Key

KFFZENNMYQOFQK-SXXKULMJSA-N

Smiles

CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(=O)\C=C\c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

InChI

InChI=1S/C39H54O5/c1-34(2)18-20-39(33(43)44)21-19-37(6)25(27(39)23-34)10-13-32-36(5)16-14-26(35(3,4)31(36)15-17-38(32,37)7)28(40)11-8-24-9-12-29(41)30(42)22-24/h8-12,22,26-27,31-32,41-42H,13-21,23H2,1-7H3,(H,43,44)/b11-8+/t26-,27+,31+,32-,36+,37-,38-,39+/m1/s1

Property Name	Value
Molecular Formula	C39H54O5
Molecular Weight	602.84
AlogP	8.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	94.83
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C39H54O5

Molecular Weight

602.84

AlogP

8.48

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

94.83

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

44.0

Resources	Reference
ChEMBL	CHEMBL449798
PubChem	44566355

Resources

Reference

ChEMBL

CHEMBL449798

PubChem

44566355

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

3-BETA-CAFFEOYL-12-OLEANEN-28-OIC ACID

Structure

Physicochemical Descriptors

Cross References