EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SST9XCL51M

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SST9XCL51M


InChI Key	FODTZLFLDFKIQH-GHRIWEEISA-N
Smiles	COc1cc(C=CC(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]6(C)[C@H](CC[C@@]6(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](C)CCC=C(C)C)ccc1O
InChI	InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1

InChI Key

FODTZLFLDFKIQH-GHRIWEEISA-N

Smiles

COc1cc(C=CC(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]6(C)[C@H](CC[C@@]6(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](C)CCC=C(C)C)ccc1O

InChI

InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1

Property Name	Value
Molecular Formula	C40H58O4
Molecular Weight	602.43
AlogP	10.15
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	55.76
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C40H58O4

Molecular Weight

602.43

AlogP

10.15

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

55.76

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	11042-64-1
NORMAN SUSDAT
FDA SRS	SST9XCL51M
PubChem	12313778
ChemSpider	4445360.0

Resources

Reference

CAS NUMBER

11042-64-1

NORMAN SUSDAT

FDA SRS

SST9XCL51M

PubChem

12313778

ChemSpider

4445360.0

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...

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

Last update: Monday, 3 November 2025

ORYZANOL

Structure

Physicochemical Descriptors

Cross References