EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	22ZZ21E33P
EPA CompTox	DTXSID50187355

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

22ZZ21E33P

EPA CompTox

DTXSID50187355


InChI Key	LBJCUHLNHSKZBW-LZJOCLMNSA-N
Smiles	COCC1CC2=CC(=C3C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OCO3)OC
InChI	InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m1/s1

InChI Key

LBJCUHLNHSKZBW-LZJOCLMNSA-N

Smiles

COCC1CC2=CC(=C3C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OCO3)OC

InChI

InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m1/s1

Property Name	Value
Molecular Formula	C24H30O7
Molecular Weight	430.2
AlogP	3.65
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	8.0
Polar Surface Area	64.61
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H30O7

Molecular Weight

430.2

AlogP

3.65

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

8.0

Polar Surface Area

64.61

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	33676-00-5
NORMAN SUSDAT
FDA SRS	22ZZ21E33P
PubChem	71749431
ChemSpider	158417.0

Resources

Reference

CAS NUMBER

33676-00-5

NORMAN SUSDAT

FDA SRS

22ZZ21E33P

PubChem

71749431

ChemSpider

158417.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

HYPOPHYLLANTHIN

Structure

Physicochemical Descriptors

Cross References