EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	JXVAMODRWBNUSF-KZQKBALLSA-N
Smiles	CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(cccc4O)C3=O)O)[C@H]1O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@H]8[C@@H]([C@@H](O7)C)O[C@H]9[C@@H](O8)CC(=O)[C@@H](O9)C)N(C)C)O
InChI	InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20-,21-,22-,24-,25-,28-,29-,30-,31-,32-,33-,39+,44+,45+,46+,47-,48+/m0/s1

InChI Key

JXVAMODRWBNUSF-KZQKBALLSA-N

Smiles

CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(cccc4O)C3=O)O)[C@H]1O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@H]8[C@@H]([C@@H](O7)C)O[C@H]9[C@@H](O8)CC(=O)[C@@H](O9)C)N(C)C)O

InChI

InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20-,21-,22-,24-,25-,28-,29-,30-,31-,32-,33-,39+,44+,45+,46+,47-,48+/m0/s1

Property Name	Value
Molecular Formula	C48H64N2O17
Molecular Weight	940.42
AlogP	3.11
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	241.91
Heavy Atoms	67.0

Property Name

Value

Molecular Formula

C48H64N2O17

Molecular Weight

940.42

AlogP

3.11

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

241.91

Heavy Atoms

67.0

Resources	Reference
CAS NUMBER	96497-67-5
NORMAN SUSDAT
PubChem	57097
ChemSpider	51484.0

Resources

Reference

CAS NUMBER

96497-67-5

NORMAN SUSDAT

PubChem

57097

ChemSpider

51484.0

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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