EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	3XK21U1BZS
EPA CompTox	DTXSID10173613

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

3XK21U1BZS

EPA CompTox

DTXSID10173613


InChI Key	OWPWFVVPBYFKBG-NYVHBPEFSA-N
Smiles	C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
InChI	InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1

InChI Key

OWPWFVVPBYFKBG-NYVHBPEFSA-N

Smiles

C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1

InChI

InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1

Property Name	Value
Molecular Formula	C29H40O9
Molecular Weight	532.27
AlogP	2.0
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	131.75
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C29H40O9

Molecular Weight

532.27

AlogP

2.0

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

131.75

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	1986-70-5
NORMAN SUSDAT
FDA SRS	3XK21U1BZS
PubChem	16142
ChemSpider	15326.0

Resources

Reference

CAS NUMBER

1986-70-5

NORMAN SUSDAT

FDA SRS

3XK21U1BZS

PubChem

16142

ChemSpider

15326.0

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

CALOTROPIN

Structure

Physicochemical Descriptors

Cross References