EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	OYQWICYKFCGTRN-CAJRPZEHSA-N
Smiles	COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(Oc6cc4cc(O)c6C)c5)[C@H](O)c7ccc(Oc8cc3cc(Oc9ccc(cc9)[C@H]2O)c8O)cc7)c%10ccc(O)c(c%10)c%11c(O)cc(O)cc1%11
InChI	InChI=1S/C60H51N7O19/c1-23-37(71)16-28-18-39(23)86-40-17-26(7-14-36(40)70)44(61)54(76)66-49-51(73)24-3-9-31(10-4-24)84-41-19-29-20-42(53(41)75)85-32-11-5-25(6-12-32)52(74)50-59(81)65-48(60(82)83-2)34-21-30(68)22-38(72)43(34)33-15-27(8-13-35(33)69)45(55(77)67-50)62-57(79)47(29)63-56(78)46(28)64-58(49)80/h3-22,44-52,68-75H,61H2,1-2H3,(H,62,79)(H,63,78)(H,64,80)(H,65,81)(H,66,76)(H,67,77)/t44-,45-,46+,47-,48+,49-,50+,51-,52-/m1/s1

InChI Key

OYQWICYKFCGTRN-CAJRPZEHSA-N

Smiles

COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(Oc6cc4cc(O)c6C)c5)[C@H](O)c7ccc(Oc8cc3cc(Oc9ccc(cc9)[C@H]2O)c8O)cc7)c%10ccc(O)c(c%10)c%11c(O)cc(O)cc1%11

InChI

InChI=1S/C60H51N7O19/c1-23-37(71)16-28-18-39(23)86-40-17-26(7-14-36(40)70)44(61)54(76)66-49-51(73)24-3-9-31(10-4-24)84-41-19-29-20-42(53(41)75)85-32-11-5-25(6-12-32)52(74)50-59(81)65-48(60(82)83-2)34-21-30(68)22-38(72)43(34)33-15-27(8-13-35(33)69)45(55(77)67-50)62-57(79)47(29)63-56(78)46(28)64-58(49)80/h3-22,44-52,68-75H,61H2,1-2H3,(H,62,79)(H,63,78)(H,64,80)(H,65,81)(H,66,76)(H,67,77)/t44-,45-,46+,47-,48+,49-,50+,51-,52-/m1/s1

Property Name	Value
Molecular Formula	C60H51N7O19
Molecular Weight	1173.32
AlogP	8.61
Hydrogen Bond Acceptor	20.0
Hydrogen Bond Donor	15.0
Number of Rotational Bond	1.0
Polar Surface Area	437.39
Heavy Atoms	86.0

Property Name

Value

Molecular Formula

C60H51N7O19

Molecular Weight

1173.32

AlogP

8.61

Hydrogen Bond Acceptor

20.0

Hydrogen Bond Donor

15.0

Number of Rotational Bond

1.0

Polar Surface Area

437.39

Heavy Atoms

86.0

Resources	Reference
CAS NUMBER	73201-25-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

73201-25-9

NORMAN SUSDAT

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

RISTOMYCIN A AGLYCONE

Structure

Physicochemical Descriptors

Cross References