EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID40966090

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID40966090


InChI Key	OWODMVTTWPVWQA-COFJZONBSA-N
Smiles	C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O
InChI	InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)

InChI Key

OWODMVTTWPVWQA-COFJZONBSA-N

Smiles

C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O

InChI

InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)

Property Name	Value
Molecular Formula	C30H46O7
Molecular Weight	518.32
AlogP	4.24
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	135.29
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C30H46O7

Molecular Weight

518.32

AlogP

4.24

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

135.29

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	51776-39-7
NORMAN SUSDAT
PubChem	99610
ChemSpider	89994.0

Resources

Reference

CAS NUMBER

51776-39-7

NORMAN SUSDAT

PubChem

99610

ChemSpider

89994.0

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

2,3,23-TRIHYDROXYOLEAN-12-ENE-28,29-DIOIC ACID (JALIGONIC ACID)

Structure

Physicochemical Descriptors

Cross References