EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C1V1Y784E4

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C1V1Y784E4


InChI Key	OWPCHSCAPHNHAV-RHYOVEFESA-N
Smiles	CO[C@H]([C@H](C)[C@H]1C[C@@H](O)[C@@]2(C)O[C@H]2C=C[C@@H](C)[C@@H]3C[C@H](C[C@H]4O[C@@H]4C(=O)O1)CC(=O)O3)C(C)=CC=CC(C)=Cc5coc(C)n5
InChI	InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11?,19-13+,21-10+/t20-,22-,24-,26+,27-,28-,29-,30+,32+,33+,35-/m1/s1

InChI Key

OWPCHSCAPHNHAV-RHYOVEFESA-N

Smiles

CO[C@H]([C@H](C)[C@H]1C[C@@H](O)[C@@]2(C)O[C@H]2C=C[C@@H](C)[C@@H]3C[C@H](C[C@H]4O[C@@H]4C(=O)O1)CC(=O)O3)C(C)=CC=CC(C)=Cc5coc(C)n5

InChI

InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11?,19-13+,21-10+/t20-,22-,24-,26+,27-,28-,29-,30+,32+,33+,35-/m1/s1

Property Name	Value
Molecular Formula	C35H47N1O9
Molecular Weight	625.33
AlogP	5.05
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	133.15
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C35H47N1O9

Molecular Weight

625.33

AlogP

5.05

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

133.15

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	90996-54-6
NORMAN SUSDAT
FDA SRS	C1V1Y784E4

Resources

Reference

CAS NUMBER

90996-54-6

NORMAN SUSDAT

FDA SRS

C1V1Y784E4

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

RHIZOXIN

Structure

Physicochemical Descriptors

Cross References