EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID50970264

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID50970264


InChI Key	YAGYBNOEVSEGSL-AVMVPFGMSA-N
Smiles	C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC
InChI	InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21?,22-,23+,26-,27+,28+,29-,30-,31+/m1/s1

InChI Key

YAGYBNOEVSEGSL-AVMVPFGMSA-N

Smiles

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

InChI

InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21?,22-,23+,26-,27+,28+,29-,30-,31+/m1/s1

Property Name	Value
Molecular Formula	C31H48O6
Molecular Weight	516.35
AlogP	5.36
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	104.06
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C31H48O6

Molecular Weight

516.35

AlogP

5.36

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

104.06

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	54928-05-1
NORMAN SUSDAT
PubChem	13878342
ChemSpider	156372.0

Resources

Reference

CAS NUMBER

54928-05-1

NORMAN SUSDAT

PubChem

13878342

ChemSpider

156372.0

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

3,23-DIHYDROXY-29-METHOXY-29-OXOOLEAN-12-EN-28-OIC ACID (PHYTOLACCAGENIC ACID)

Structure

Physicochemical Descriptors

Cross References