EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LTD5Q6TLY4
EPA CompTox	DTXSID50904802

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LTD5Q6TLY4

EPA CompTox

DTXSID50904802


InChI Key	VESRDXZDAAOUHS-KXRJSVEISA-N
Smiles	CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](NC)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC
InChI	InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1

InChI Key

VESRDXZDAAOUHS-KXRJSVEISA-N

Smiles

CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](NC)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC

InChI

InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1

Property Name	Value
Molecular Formula	C40H63N1O10
Molecular Weight	717.45
AlogP	5.15
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	120.01
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C40H63N1O10

Molecular Weight

717.45

AlogP

5.15

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

120.01

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	131929-61-8
NORMAN SUSDAT
FDA SRS	LTD5Q6TLY4
PubChem	443060
ChemSpider	21864758.0

Resources

Reference

CAS NUMBER

131929-61-8

NORMAN SUSDAT

FDA SRS

LTD5Q6TLY4

PubChem

443060

ChemSpider

21864758.0

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

SPINOSYN B

Structure

Physicochemical Descriptors

Cross References