EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IGP1MQF6TE

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IGP1MQF6TE


InChI Key	RZLRMVZBGPHYJA-LCLABKLNSA-N
Smiles	CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2CC[C@](C)(O)C(=O)/C=C/[C@@H]3O[C@@H]3[C@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)[C@@H](C)OC(=O)/C=C/[C@@H]2C)[C@@H]1O
InChI	InChI=1S/C34H54O14/c1-17-9-12-26(36)45-19(3)21(16-43-33-31(42-8)30(41-7)27(37)20(4)46-33)29-23(47-29)10-11-25(35)34(5,39)14-13-22(17)48-32-28(38)24(40-6)15-18(2)44-32/h9-12,17-24,27-33,37-39H,13-16H2,1-8H3/t17-,18+,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1

InChI Key

RZLRMVZBGPHYJA-LCLABKLNSA-N

Smiles

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

InChI

InChI=1S/C34H54O14/c1-17-9-12-26(36)45-19(3)21(16-43-33-31(42-8)30(41-7)27(37)20(4)46-33)29-23(47-29)10-11-25(35)34(5,39)14-13-22(17)48-32-28(38)24(40-6)15-18(2)44-32/h9-12,17-24,27-33,37-39H,13-16H2,1-8H3/t17-,18+,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1

Property Name	Value
Molecular Formula	C34H54O14
Molecular Weight	686.35
AlogP	1.21
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	181.2
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C34H54O14

Molecular Weight

686.35

AlogP

1.21

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

181.2

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	1404-08-6
NORMAN SUSDAT
FDA SRS	IGP1MQF6TE

Resources

Reference

CAS NUMBER

1404-08-6

NORMAN SUSDAT

FDA SRS

IGP1MQF6TE

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

NEUTRAMYCIN

Structure

Physicochemical Descriptors

Cross References