EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	TR60638HXL
EPA CompTox	DTXSID801028790

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

TR60638HXL

EPA CompTox

DTXSID801028790


InChI Key	QCTMYNGDIBTNSK-XEAAVONHSA-N
Smiles	OCC1OC(OC2C(O)C(OC(OC3CC4=CCC5C(CCC6(C)C5CC7OC8(NCC(C)CC8)C(C)C76)C4(C)CC3)C2OC9OC(C)C(O)C(O)C9O)CO)C(O)C(O)C1O
InChI	InChI=1/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3

InChI Key

QCTMYNGDIBTNSK-XEAAVONHSA-N

Smiles

OCC1OC(OC2C(O)C(OC(OC3CC4=CCC5C(CCC6(C)C5CC7OC8(NCC(C)CC8)C(C)C76)C4(C)CC3)C2OC9OC(C)C(O)C(O)C9O)CO)C(O)C(O)C1O

InChI

InChI=1/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3

Property Name	Value
Molecular Formula	C45H73NO16
Molecular Weight	883.49
AlogP	-0.21
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	8.0
Polar Surface Area	258.71
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C45H73NO16

Molecular Weight

883.49

AlogP

-0.21

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

8.0

Polar Surface Area

258.71

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	19121-58-5
NORMAN SUSDAT
FDA SRS	TR60638HXL
PubChem	119247

Resources

Reference

CAS NUMBER

19121-58-5

NORMAN SUSDAT

FDA SRS

TR60638HXL

PubChem

119247

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...

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Last update: Monday, 3 November 2025

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