EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	44003517D1

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

44003517D1


InChI Key	CZDBNBLGZNWKMC-MWQNXGTOSA-N
Smiles	CO[C@H]1[C@@H](O)C[C@@H](O[C@H]1C)O[C@@H]2C[C@@H](O[C@H](C)[C@@H]2O)Oc3cc(O)c4c(O)c5C(=O)[C@@H](O[C@@H]6C[C@H](OC7C[C@H](O)[C@@H](O)[C@H](C)O7)[C@@H](O)[C@H](C)O6)[C@@H](Cc5cc4c3)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O
InChI	InChI=1S/C45H64O21/c1-16(46)36(50)42(56)44(58-7)24-10-22-8-21-9-23(63-32-14-28(38(52)18(3)60-32)65-31-13-27(49)43(57-6)20(5)62-31)11-25(47)34(21)40(54)35(22)41(55)45(24)66-33-15-29(39(53)19(4)61-33)64-30-12-26(48)37(51)17(2)59-30/h8-9,11,16-20,24,26-33,36-39,43-54H,10,12-15H2,1-7H3/t16-,17+,18-,19+,20+,24+,26+,27+,28-,29+,30?,31+,32+,33-,36+,37+,38+,39+,43-,44+,45+/m1/s1

InChI Key

CZDBNBLGZNWKMC-MWQNXGTOSA-N

Smiles

CO[C@H]1[C@@H](O)C[C@@H](O[C@H]1C)O[C@@H]2C[C@@H](O[C@H](C)[C@@H]2O)Oc3cc(O)c4c(O)c5C(=O)[C@@H](O[C@@H]6C[C@H](OC7C[C@H](O)[C@@H](O)[C@H](C)O7)[C@@H](O)[C@H](C)O6)[C@@H](Cc5cc4c3)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O

InChI

InChI=1S/C45H64O21/c1-16(46)36(50)42(56)44(58-7)24-10-22-8-21-9-23(63-32-14-28(38(52)18(3)60-32)65-31-13-27(49)43(57-6)20(5)62-31)11-25(47)34(21)40(54)35(22)41(55)45(24)66-33-15-29(39(53)19(4)61-33)64-30-12-26(48)37(51)17(2)59-30/h8-9,11,16-20,24,26-33,36-39,43-54H,10,12-15H2,1-7H3/t16-,17+,18-,19+,20+,24+,26+,27+,28-,29+,30?,31+,32+,33-,36+,37+,38+,39+,43-,44+,45+/m1/s1

Property Name	Value
Molecular Formula	C45H64O21
Molecular Weight	940.39
AlogP	-0.17
Hydrogen Bond Acceptor	21.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	14.0
Polar Surface Area	308.51
Heavy Atoms	66.0

Property Name

Value

Molecular Formula

C45H64O21

Molecular Weight

940.39

AlogP

-0.17

Hydrogen Bond Acceptor

21.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

14.0

Polar Surface Area

308.51

Heavy Atoms

66.0

Resources	Reference
CAS NUMBER	11006-70-5
NORMAN SUSDAT
FDA SRS	44003517D1

Resources

Reference

CAS NUMBER

11006-70-5

NORMAN SUSDAT

FDA SRS

44003517D1

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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