EcoDrugPlus


Synonyms	Mitemcinal
Status
Molecule Category	Free-form
UNII	6X5NRJ664L
EPA CompTox	DTXSID00870028

Synonyms

Mitemcinal

Status

Molecule Category

Free-form

UNII

6X5NRJ664L

EPA CompTox

DTXSID00870028


InChI Key	BELMMAAWNYFCGF-PZXAHSFZSA-N
Smiles	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChI	InChI=1S/C40H69NO12/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-/m1/s1

InChI Key

BELMMAAWNYFCGF-PZXAHSFZSA-N

Smiles

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC

InChI

InChI=1S/C40H69NO12/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-/m1/s1

Property Name	Value
Molecular Formula	C40H69NO12
Molecular Weight	755.99
AlogP	4.53
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	151.68
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C40H69NO12

Molecular Weight

755.99

AlogP

4.53

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

151.68

Molecular species

BASE

Aromatic Rings

0.0

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	154738-42-8
ChEMBL	CHEMBL2110756
DrugBank	DB06587
FDA SRS	6X5NRJ664L
PubChem	6918267
SureChEMBL	SCHEMBL13524619
ZINC	ZINC000085537008

Resources

Reference

CAS NUMBER

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

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, 23^rd March 2026

MITEMCINAL

Structure

Physicochemical Descriptors

Cross References