EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID30985078

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID30985078


InChI Key	WSTYKMSHUMUSAY-HBXZBPGDSA-N
Smiles	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O
InChI	InChI=1S/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-17,19,21-22,24,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1

InChI Key

WSTYKMSHUMUSAY-HBXZBPGDSA-N

Smiles

C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O

InChI

InChI=1S/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-17,19,21-22,24,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1

Property Name	Value
Molecular Formula	C29H36O11
Molecular Weight	560.23
AlogP	0.31
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	161.35
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C29H36O11

Molecular Weight

560.23

AlogP

0.31

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

161.35

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	66419-08-7
NORMAN SUSDAT
PubChem	441861
ChemSpider	3904337.0

Resources

Reference

CAS NUMBER

66419-08-7

NORMAN SUSDAT

PubChem

441861

ChemSpider

3904337.0

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

3A,11A,14-TRIHYDROXY-9,13A,15A-TRIMETHYL-1-(5-OXO-2,5-DIHYDROFURAN-3-YL)HEXADECAHYDRO-7AH-CYCLOPENTA[7,8]OXIRENO[8A,9]PHENANTHRO[2,3-B]PYRANO[3,2-E][1,4]DIOXINE-11,15(1H,11AH)-DIONE (LABRIFORMIDIN)

Structure

Physicochemical Descriptors

Cross References