EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID701131334

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID701131334


InChI Key	NSIBODJHRJTEFG-VUDYRQTBSA-N
Smiles	C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC
InChI	InChI=1S/C36H56O10/c1-31(30(43)44-6)13-15-36(29(41)42)16-14-34(4)20(21(36)17-31)7-8-24-32(2)11-10-25(46-28-27(40)26(39)22(38)18-45-28)33(3,19-37)23(32)9-12-35(24,34)5/h7,21-28,37-40H,8-19H2,1-6H3,(H,41,42)/t21-,22+,23+,24+,25-,26-,27+,28-,31-,32-,33-,34+,35+,36-/m0/s1

InChI Key

NSIBODJHRJTEFG-VUDYRQTBSA-N

Smiles

C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC

InChI

InChI=1S/C36H56O10/c1-31(30(43)44-6)13-15-36(29(41)42)16-14-34(4)20(21(36)17-31)7-8-24-32(2)11-10-25(46-28-27(40)26(39)22(38)18-45-28)33(3,19-37)23(32)9-12-35(24,34)5/h7,21-28,37-40H,8-19H2,1-6H3,(H,41,42)/t21-,22+,23+,24+,25-,26-,27+,28-,31-,32-,33-,34+,35+,36-/m0/s1

Property Name	Value
Molecular Formula	C36H56O10
Molecular Weight	648.39
AlogP	3.82
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	162.98
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C36H56O10

Molecular Weight

648.39

AlogP

3.82

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

162.98

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	65608-00-6
NORMAN SUSDAT
PubChem	165342109
ChemSpider	84487581.0

Resources

Reference

CAS NUMBER

65608-00-6

NORMAN SUSDAT

PubChem

165342109

ChemSpider

84487581.0

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

29-METHYL (3Β,4Α,20Β)-23-HYDROXY-3-(Β-D-XYLOPYRANOSYLOXY)OLEAN-12-ENE-28,29-DIOATE (PHYTOLACCOSIDE A)

Structure

Physicochemical Descriptors

Cross References