EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	04S0E2XJQI
EPA CompTox	DTXSID801032981

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

04S0E2XJQI

EPA CompTox

DTXSID801032981


InChI Key	BWCRYQGQPDBOAU-WZBVPYLGSA-N
Smiles	C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)C)O[C@@H]1C(C)C
InChI	InChI=1S/C33H48O7/c1-19(2)29-22(5)12-13-32(40-29)17-26-16-25(39-32)11-10-21(4)14-20(3)8-7-9-24-18-37-30-28(34)23(6)15-27(31(35)38-26)33(24,30)36/h7-10,15,19-20,22,25-30,34,36H,11-14,16-18H2,1-6H3/b8-7+,21-10+,24-9+/t20-,22-,25+,26-,27-,28+,29+,30+,32+,33+/m0/s1

InChI Key

BWCRYQGQPDBOAU-WZBVPYLGSA-N

Smiles

C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)C)O[C@@H]1C(C)C

InChI

InChI=1S/C33H48O7/c1-19(2)29-22(5)12-13-32(40-29)17-26-16-25(39-32)11-10-21(4)14-20(3)8-7-9-24-18-37-30-28(34)23(6)15-27(31(35)38-26)33(24,30)36/h7-10,15,19-20,22,25-30,34,36H,11-14,16-18H2,1-6H3/b8-7+,21-10+,24-9+/t20-,22-,25+,26-,27-,28+,29+,30+,32+,33+/m0/s1

Property Name	Value
Molecular Formula	C33H48O7
Molecular Weight	556.34
AlogP	5.17
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	94.45
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C33H48O7

Molecular Weight

556.34

AlogP

5.17

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

94.45

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	77855-81-3
NORMAN SUSDAT
FDA SRS	04S0E2XJQI
PubChem	6440579
ChemSpider	16736154.0

Resources

Reference

CAS NUMBER

77855-81-3

NORMAN SUSDAT

FDA SRS

04S0E2XJQI

PubChem

6440579

ChemSpider

16736154.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

MILBEMYCIN D

Structure

Physicochemical Descriptors

Cross References