EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1X22T0CMC5

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1X22T0CMC5


InChI Key	LNHMLFJFDISYQH-SWDDPEEXSA-N
Smiles	COC1CC(OC(C)C1O)OC2C(C)OC(CC2OC)OC3C(C)OC(CC3OC)OCC(C(=O)NCC=CC=C(/C)C(OC)C(C)C4CC(O)C(O4)C=CC=CC=CC(O)=O)C5(O)OC(C=CC=CC)C(C)(C)C(OC(=O)Cc6ccccc6)C5O
InChI	InChI=1S/C65H95NO21/c1-13-14-18-29-51-64(7,8)62(84-53(70)32-43-26-19-17-20-27-43)61(72)65(74,87-51)44(63(73)66-31-24-23-25-38(2)58(78-12)39(3)47-33-45(67)46(83-47)28-21-15-16-22-30-52(68)69)37-79-54-35-49(76-10)59(41(5)81-54)86-56-36-50(77-11)60(42(6)82-56)85-55-34-48(75-9)57(71)40(4)80-55/h13-30,39-42,44-51,54-62,67,71-72,74H,31-37H2,1-12H3,(H,66,73)(H,68,69)/b14-13+,16-15+,24-23+,28-21+,29-18+,30-22+,38-25+

InChI Key

LNHMLFJFDISYQH-SWDDPEEXSA-N

Smiles

COC1CC(OC(C)C1O)OC2C(C)OC(CC2OC)OC3C(C)OC(CC3OC)OCC(C(=O)NCC=CC=C(/C)C(OC)C(C)C4CC(O)C(O4)C=CC=CC=CC(O)=O)C5(O)OC(C=CC=CC)C(C)(C)C(OC(=O)Cc6ccccc6)C5O

InChI

InChI=1S/C65H95NO21/c1-13-14-18-29-51-64(7,8)62(84-53(70)32-43-26-19-17-20-27-43)61(72)65(74,87-51)44(63(73)66-31-24-23-25-38(2)58(78-12)39(3)47-33-45(67)46(83-47)28-21-15-16-22-30-52(68)69)37-79-54-35-49(76-10)59(41(5)81-54)86-56-36-50(77-11)60(42(6)82-56)85-55-34-48(75-9)57(71)40(4)80-55/h13-30,39-42,44-51,54-62,67,71-72,74H,31-37H2,1-12H3,(H,66,73)(H,68,69)/b14-13+,16-15+,24-23+,28-21+,29-18+,30-22+,38-25+

Property Name	Value
Molecular Formula	C65H95N1O21
Molecular Weight	1225.64
AlogP	6.34
Hydrogen Bond Acceptor	20.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	28.0
Polar Surface Area	287.87
Heavy Atoms	87.0

Property Name

Value

Molecular Formula

C65H95N1O21

Molecular Weight

1225.64

AlogP

6.34

Hydrogen Bond Acceptor

20.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

28.0

Polar Surface Area

287.87

Heavy Atoms

87.0

Resources	Reference
CAS NUMBER	114451-30-8
NORMAN SUSDAT
FDA SRS	1X22T0CMC5

Resources

Reference

CAS NUMBER

114451-30-8

NORMAN SUSDAT

FDA SRS

1X22T0CMC5

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

PHENELFAMYCIN F

Structure

Physicochemical Descriptors

Cross References