EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	21YB614QLY

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

21YB614QLY


InChI Key	PYOQCEQVZNOUFM-UHFFFAOYSA-N
Smiles	CC(C)C(O)C1NC(=O)C(NC(=O)C(NC(=O)C2C(O)CCN2C(=O)CNC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)CC(N)C(O)=O)C(C)OC(=O)C3C(O)CCN3C1=O)C(C)O)=Cc4c[nH]c5ccccc45)C(C)c6c[nH]c7ccccc67
InChI	InChI=1S/C59H77N13O19/c1-25(2)49(79)46-57(87)72-18-16-40(76)48(72)59(90)91-29(6)45(69-52(82)38(24-73)65-41(77)20-34(60)58(88)89)55(85)68-44(28(5)74)54(84)64-27(4)50(80)63-23-42(78)71-17-15-39(75)47(71)56(86)66-37(19-30-21-61-35-13-9-7-11-31(30)35)51(81)67-43(53(83)70-46)26(3)33-22-62-36-14-10-8-12-32(33)36/h7-14,21-22,25-29,34,38-40,43-49,61-62,73-76,79H,15-20,23-24,60H2,1-6H3,(H,63,80)(H,64,84)(H,65,77)(H,67,81)(H,68,85)(H,69,82)(H,70,83)(H,88,89)

InChI Key

PYOQCEQVZNOUFM-UHFFFAOYSA-N

Smiles

CC(C)C(O)C1NC(=O)C(NC(=O)C(NC(=O)C2C(O)CCN2C(=O)CNC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)CC(N)C(O)=O)C(C)OC(=O)C3C(O)CCN3C1=O)C(C)O)=Cc4c[nH]c5ccccc45)C(C)c6c[nH]c7ccccc67

InChI

InChI=1S/C59H77N13O19/c1-25(2)49(79)46-57(87)72-18-16-40(76)48(72)59(90)91-29(6)45(69-52(82)38(24-73)65-41(77)20-34(60)58(88)89)55(85)68-44(28(5)74)54(84)64-27(4)50(80)63-23-42(78)71-17-15-39(75)47(71)56(86)66-37(19-30-21-61-35-13-9-7-11-31(30)35)51(81)67-43(53(83)70-46)26(3)33-22-62-36-14-10-8-12-32(33)36/h7-14,21-22,25-29,34,38-40,43-49,61-62,73-76,79H,15-20,23-24,60H2,1-6H3,(H,63,80)(H,64,84)(H,65,77)(H,67,81)(H,68,85)(H,69,82)(H,70,83)(H,88,89)

Property Name	Value
Molecular Formula	C59H77N13O19
Molecular Weight	1271.55
AlogP	0.11
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	16.0
Number of Rotational Bond	14.0
Polar Surface Area	517.04
Heavy Atoms	91.0

Property Name

Value

Molecular Formula

C59H77N13O19

Molecular Weight

1271.55

AlogP

0.11

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

16.0

Number of Rotational Bond

14.0

Polar Surface Area

517.04

Heavy Atoms

91.0

Resources	Reference
CAS NUMBER	19246-24-3
NORMAN SUSDAT
FDA SRS	21YB614QLY

Resources

Reference

CAS NUMBER

19246-24-3

NORMAN SUSDAT

FDA SRS

21YB614QLY

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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