EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4056D20K3H
EPA CompTox	DTXSID50938804

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4056D20K3H

EPA CompTox

DTXSID50938804


InChI Key	RTATXGUCZHCSNG-QHWHWDPRSA-N
Smiles	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
InChI	InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

InChI Key

RTATXGUCZHCSNG-QHWHWDPRSA-N

Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O

InChI

InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

Property Name	Value
Molecular Formula	C27H30O15
Molecular Weight	594.16
AlogP	-1.39
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	6.0
Polar Surface Area	249.2
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C27H30O15

Molecular Weight

594.16

AlogP

-1.39

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

6.0

Polar Surface Area

249.2

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	17650-84-9
NORMAN SUSDAT
FDA SRS	4056D20K3H

Resources

Reference

CAS NUMBER

17650-84-9

NORMAN SUSDAT

FDA SRS

4056D20K3H

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

NICOTIFLORIN

Structure

Physicochemical Descriptors

Cross References