EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H92KP5H7C6
EPA CompTox	DTXSID00924676

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H92KP5H7C6

EPA CompTox

DTXSID00924676


InChI Key	KKOLMSSIDZXPLS-VSQYVSJXSA-N
Smiles	O=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC23C
InChI	InChI=1/C36H52O13/c1-17-26(39)27(40)29(42)32(46-17)49-31-24(15-37)48-33(30(43)28(31)41)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3

InChI Key

KKOLMSSIDZXPLS-VSQYVSJXSA-N

Smiles

O=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC23C

InChI

InChI=1/C36H52O13/c1-17-26(39)27(40)29(42)32(46-17)49-31-24(15-37)48-33(30(43)28(31)41)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3

Property Name	Value
Molecular Formula	C36H52O13
Molecular Weight	692.34
AlogP	0.84
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	208.74
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C36H52O13

Molecular Weight

692.34

AlogP

0.84

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

208.74

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	124-99-2
NORMAN SUSDAT
FDA SRS	H92KP5H7C6
PubChem	31310

Resources

Reference

CAS NUMBER

124-99-2

NORMAN SUSDAT

FDA SRS

H92KP5H7C6

PubChem

31310

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

SCILLAREN A

Structure

Physicochemical Descriptors

Cross References