EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	40K5PZ0K67
EPA CompTox	DTXSID301029474

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

40K5PZ0K67

EPA CompTox

DTXSID301029474


InChI Key	OVMSOCFBDVBLFW-VHLOTGQHSA-N
Smiles	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
InChI	InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

InChI Key

OVMSOCFBDVBLFW-VHLOTGQHSA-N

Smiles

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C

InChI

InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

Property Name	Value
Molecular Formula	C31H38O11
Molecular Weight	586.24
AlogP	1.65
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	165.89
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C31H38O11

Molecular Weight

586.24

AlogP

1.65

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

165.89

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	27548-93-2
NORMAN SUSDAT
FDA SRS	40K5PZ0K67
PubChem	65366
ChemSpider	58838.0

Resources

Reference

CAS NUMBER

27548-93-2

NORMAN SUSDAT

FDA SRS

40K5PZ0K67

PubChem

65366

ChemSpider

58838.0

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

BACCATIN III

Structure

Physicochemical Descriptors

Cross References