EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	29EX23D5AJ
EPA CompTox	DTXSID10178062

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

29EX23D5AJ

EPA CompTox

DTXSID10178062


InChI Key	WVTKBKWTSCPRNU-KYJUHHDHSA-N
Smiles	COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChI	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1

InChI Key

WVTKBKWTSCPRNU-KYJUHHDHSA-N

Smiles

COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3

InChI

InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1

Property Name	Value
Molecular Formula	C38H42N2O6
Molecular Weight	622.3
AlogP	7.16
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	61.86
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C38H42N2O6

Molecular Weight

622.3

AlogP

7.16

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

4.0

Polar Surface Area

61.86

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	518-34-3
NORMAN SUSDAT
FDA SRS	29EX23D5AJ
PubChem	73078

Resources

Reference

CAS NUMBER

518-34-3

NORMAN SUSDAT

FDA SRS

29EX23D5AJ

PubChem

73078

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

TETRANDRINE

Structure

Physicochemical Descriptors

Cross References