EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	420NY1J57N
EPA CompTox	DTXSID10905012

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

420NY1J57N

EPA CompTox

DTXSID10905012


InChI Key	VYIRVAXUEZSDNC-RDJLEWNRSA-N
Smiles	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1
InChI	InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1

InChI Key

VYIRVAXUEZSDNC-RDJLEWNRSA-N

Smiles

CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1

InChI

InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1

Property Name	Value
Molecular Formula	C40H56O3
Molecular Weight	584.42
AlogP	9.81
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	57.53
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C40H56O3

Molecular Weight

584.42

AlogP

9.81

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

57.53

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	465-42-9
NORMAN SUSDAT
FDA SRS	420NY1J57N
PubChem	6384252
ChemSpider	4904568.0

Resources

Reference

CAS NUMBER

465-42-9

NORMAN SUSDAT

FDA SRS

420NY1J57N

PubChem

6384252

ChemSpider

4904568.0

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

CAPSANTHIN

Structure

Physicochemical Descriptors

Cross References