EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6HNB6FRT7X
EPA CompTox	DTXSID50465988

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6HNB6FRT7X

EPA CompTox

DTXSID50465988


InChI Key	BLTMVAIOAAGYAR-CEFSSPBYSA-N
Smiles	CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)O)C)C4=COC=C4
InChI	InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17-,20-,21-/m0/s1

InChI Key

BLTMVAIOAAGYAR-CEFSSPBYSA-N

Smiles

CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)O)C)C4=COC=C4

InChI

InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17-,20-,21-/m0/s1

Property Name	Value
Molecular Formula	C21H26O7
Molecular Weight	390.17
AlogP	2.43
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	103.04
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H26O7

Molecular Weight

390.17

AlogP

2.43

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

103.04

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	92545-30-7
NORMAN SUSDAT
FDA SRS	6HNB6FRT7X
PubChem	11440685
ChemSpider	9615549.0

Resources

Reference

CAS NUMBER

92545-30-7

NORMAN SUSDAT

FDA SRS

6HNB6FRT7X

PubChem

11440685

ChemSpider

9615549.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

SALVINORIN B

Structure

Physicochemical Descriptors

Cross References