EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	VHS5792RP7
EPA CompTox	DTXSID90941377

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

VHS5792RP7

EPA CompTox

DTXSID90941377


InChI Key	SKJSIVQEPKBFTJ-HUWILPJBSA-N
Smiles	CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
InChI	InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1

InChI Key

SKJSIVQEPKBFTJ-HUWILPJBSA-N

Smiles

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

InChI

InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1

Property Name	Value
Molecular Formula	C28H40O8
Molecular Weight	504.27
AlogP	4.45
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	105.2
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H40O8

Molecular Weight

504.27

AlogP

4.45

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

4.0

Polar Surface Area

105.2

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	19605-80-2
NORMAN SUSDAT
FDA SRS	VHS5792RP7
PubChem	167825
ChemSpider	146810.0

Resources

Reference

CAS NUMBER

19605-80-2

NORMAN SUSDAT

FDA SRS

VHS5792RP7

PubChem

167825

ChemSpider

146810.0

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

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Structure

Physicochemical Descriptors

Cross References