EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2Y6X4QH84Q
EPA CompTox	DTXSID2044341

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2Y6X4QH84Q

EPA CompTox

DTXSID2044341


InChI Key	KWVYSEWJJXXTEZ-GDMNSMANSA-N
Smiles	[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC
InChI	InChI=1S/C43H69NO10/c1-11-27-14-13-15-36(54-38-17-16-35(44(7)8)25(5)50-38)24(4)39(46)34-21-32-30(33(34)22-37(45)52-27)18-23(3)29-19-28(20-31(29)32)53-43-42(48-10)41(49-12-2)40(47-9)26(6)51-43/h18,21,24-33,35-36,38,40-43H,11-17,19-20,22H2,1-10H3/t24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,35+,36+,38+,40+,41-,42-,43+/m1/s1

InChI Key

KWVYSEWJJXXTEZ-GDMNSMANSA-N

Smiles

[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC

InChI

InChI=1S/C43H69NO10/c1-11-27-14-13-15-36(54-38-17-16-35(44(7)8)25(5)50-38)24(4)39(46)34-21-32-30(33(34)22-37(45)52-27)18-23(3)29-19-28(20-31(29)32)53-43-42(48-10)41(49-12-2)40(47-9)26(6)51-43/h18,21,24-33,35-36,38,40-43H,11-17,19-20,22H2,1-10H3/t24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,35+,36+,38+,40+,41-,42-,43+/m1/s1

Property Name	Value
Molecular Formula	C43H69NO10
Molecular Weight	759.49
AlogP	6.27
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	10.0
Polar Surface Area	111.22
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C43H69NO10

Molecular Weight

759.49

AlogP

6.27

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

10.0

Polar Surface Area

111.22

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	187166-15-0
NORMAN SUSDAT
FDA SRS	2Y6X4QH84Q
PubChem	25217966

Resources

Reference

CAS NUMBER

187166-15-0

NORMAN SUSDAT

FDA SRS

2Y6X4QH84Q

PubChem

25217966

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

SPINETORAM L

Structure

Physicochemical Descriptors

Cross References