EcoDrugPlus


Synonyms	MAC-321 Milataxel
Status
Molecule Category	Free-form
UNII	J41Q4S20GS

Synonyms

MAC-321

Milataxel

Status

Molecule Category

Free-form

UNII

J41Q4S20GS


InChI Key	GJQWFXNJAXOCBV-XVGNUGADSA-N
Smiles	CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](CC(=O)OC(C)(C)C)c4ccco4)C(C)=C([C@@H](O)C(=O)[C@@]21C)C3(C)C
InChI	InChI=1S/C45H56O16/c1-10-31(47)58-29-20-30-44(22-56-30,60-24(3)46)36-38(59-39(52)25-15-12-11-13-16-25)45(54)21-28(23(2)33(42(45,7)8)35(50)37(51)43(29,36)9)57-40(53)34(49)26(27-17-14-18-55-27)19-32(48)61-41(4,5)6/h11-18,26,28-30,34-36,38,49-50,54H,10,19-22H2,1-9H3/t26-,28-,29-,30+,34+,35+,36?,38-,43+,44-,45+/m0/s1

InChI Key

GJQWFXNJAXOCBV-XVGNUGADSA-N

Smiles

CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](CC(=O)OC(C)(C)C)c4ccco4)C(C)=C([C@@H](O)C(=O)[C@@]21C)C3(C)C

InChI

InChI=1S/C45H56O16/c1-10-31(47)58-29-20-30-44(22-56-30,60-24(3)46)36-38(59-39(52)25-15-12-11-13-16-25)45(54)21-28(23(2)33(42(45,7)8)35(50)37(51)43(29,36)9)57-40(53)34(49)26(27-17-14-18-55-27)19-32(48)61-41(4,5)6/h11-18,26,28-30,34-36,38,49-50,54H,10,19-22H2,1-9H3/t26-,28-,29-,30+,34+,35+,36?,38-,43+,44-,45+/m0/s1

Property Name	Value
Molecular Formula	C45H56O16
Molecular Weight	852.93
AlogP	4.06
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	231.63
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	61.0

Property Name

Value

Molecular Formula

C45H56O16

Molecular Weight

852.93

AlogP

4.06

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

231.63

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

61.0

Resources	Reference
ChEMBL	CHEMBL2107759
FDA SRS	J41Q4S20GS
PubChem	6918589

Resources

Reference

ChEMBL

CHEMBL2107759

FDA SRS

J41Q4S20GS

PubChem

6918589

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

MILATAXEL

Structure

Physicochemical Descriptors

Cross References