EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	13230DE6EK

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

13230DE6EK


InChI Key	KBGNYIWYDYVUFP-KLJFEWTOSA-N
Smiles	CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)OC(=O)C)O)O)C)OC(=O)C)O)O
InChI	InChI=1S/C41H63NO14/c1-10-20(3)34(46)55-33-31(45)30-24(18-42-17-19(2)11-12-28(42)38(30,9)49)25-16-39-32(40(25,33)50)26(53-23(6)44)15-27-36(39,7)14-13-29(41(27,51)56-39)54-35(47)37(8,48)21(4)52-22(5)43/h19-21,24-33,45,48-51H,10-18H2,1-9H3/t19-,20+,21+,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1

InChI Key

KBGNYIWYDYVUFP-KLJFEWTOSA-N

Smiles

CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)OC(=O)C)O)O)C)OC(=O)C)O)O

InChI

InChI=1S/C41H63NO14/c1-10-20(3)34(46)55-33-31(45)30-24(18-42-17-19(2)11-12-28(42)38(30,9)49)25-16-39-32(40(25,33)50)26(53-23(6)44)15-27-36(39,7)14-13-29(41(27,51)56-39)54-35(47)37(8,48)21(4)52-22(5)43/h19-21,24-33,45,48-51H,10-18H2,1-9H3/t19-,20+,21+,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1

Property Name	Value
Molecular Formula	C41H63NO14
Molecular Weight	793.42
AlogP	1.61
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	218.82
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C41H63NO14

Molecular Weight

793.42

AlogP

1.61

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

218.82

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	465-75-8
NORMAN SUSDAT
FDA SRS	13230DE6EK
PubChem	121488128
ChemSpider	64853880.0

Resources

Reference

CAS NUMBER

465-75-8

NORMAN SUSDAT

FDA SRS

13230DE6EK

PubChem

121488128

ChemSpider

64853880.0

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

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