EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72XHO1A9JE

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72XHO1A9JE


InChI Key	BWKABGFZYLDQRM-UHFFFAOYSA-N
Smiles	CC1COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C=C1
InChI	InChI=1S/C37H58O11/c1-26-16-17-28(38)18-29(39)19-30(40)20-31(41)21-32(42)22-33(43)23-34(44)24-36(46)27(2)35(45)14-12-10-8-6-4-3-5-7-9-11-13-15-37(47)48-25-26/h3-13,15-17,26-36,38-46H,14,18-25H2,1-2H3

InChI Key

BWKABGFZYLDQRM-UHFFFAOYSA-N

Smiles

CC1COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C=C1

InChI

InChI=1S/C37H58O11/c1-26-16-17-28(38)18-29(39)19-30(40)20-31(41)21-32(42)22-33(43)23-34(44)24-36(46)27(2)35(45)14-12-10-8-6-4-3-5-7-9-11-13-15-37(47)48-25-26/h3-13,15-17,26-36,38-46H,14,18-25H2,1-2H3

Property Name	Value
Molecular Formula	C37H58O11
Molecular Weight	678.4
AlogP	2.08
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	9.0
Polar Surface Area	208.37
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C37H58O11

Molecular Weight

678.4

AlogP

2.08

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

9.0

Polar Surface Area

208.37

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	1405-00-1
NORMAN SUSDAT
FDA SRS	72XHO1A9JE

Resources

Reference

CAS NUMBER

1405-00-1

NORMAN SUSDAT

FDA SRS

72XHO1A9JE

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

VIRIDOFULVIN

Structure

Physicochemical Descriptors

Cross References