EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID10953371

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID10953371


InChI Key	LQZYJVWXEFXUJG-QWOBAWLGSA-N
Smiles	C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@@]7(O6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O
InChI	InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20?,21?,24?,25?,26-,27-,28?,29+,30-,32-,33?,34+,35-,36-/m0/s1

InChI Key

LQZYJVWXEFXUJG-QWOBAWLGSA-N

Smiles

C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@@]7(O6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O

InChI

InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20?,21?,24?,25?,26-,27-,28?,29+,30-,32-,33?,34+,35-,36-/m0/s1

Property Name	Value
Molecular Formula	C36H51NO10
Molecular Weight	657.35
AlogP	2.1
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	158.38
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C36H51NO10

Molecular Weight

657.35

AlogP

2.1

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

158.38

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	31329-58-5
NORMAN SUSDAT
PubChem	5171637
ChemSpider	19959897.0

Resources

Reference

CAS NUMBER

31329-58-5

NORMAN SUSDAT

PubChem

5171637

ChemSpider

19959897.0

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...

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Last update: Monday, 3 November 2025

4,14,15,16,20-PENTAHYDROXY-4,9-EPOXYCEVAN-3-YL 3,4-DIMETHOXYBENZOATE (VERATROYLZYGADENINE)

Structure

Physicochemical Descriptors

Cross References