EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7D07U14TK3
EPA CompTox	DTXSID00883097

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7D07U14TK3

EPA CompTox

DTXSID00883097


InChI Key	FKAWLXNLHHIHLA-QJLNTFFJSA-N
Smiles	COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1occ(/C=C/C[C@H]2O[C@@]3(C[C@H](O)[C@H]2C)O[C@H]([C@H](C[C@H](O)[C@@H](C)[C@H](O)[C@H](C)C=C(C)C(C)=CC=CC(C)=C/C#N)OC)[C@H](O[P](O)(O)=O)C3(C)C)n1)N(C)C
InChI	InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34+,35+,37-,38-,39-,40+,41-,42+,43-,44-,45+,46-,50-/m0/s1

InChI Key

FKAWLXNLHHIHLA-QJLNTFFJSA-N

Smiles

COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1occ(/C=C/C[C@H]2O[C@@]3(C[C@H](O)[C@H]2C)O[C@H]([C@H](C[C@H](O)[C@@H](C)[C@H](O)[C@H](C)C=C(C)C(C)=CC=CC(C)=C/C#N)OC)[C@H](O[P](O)(O)=O)C3(C)C)n1)N(C)C

InChI

InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34+,35+,37-,38-,39-,40+,41-,42+,43-,44-,45+,46-,50-/m0/s1

Property Name	Value
Molecular Formula	C50H81N4O15P1
Molecular Weight	1008.54
AlogP	5.53
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	26.0
Polar Surface Area	290.48
Heavy Atoms	70.0

Property Name

Value

Molecular Formula

C50H81N4O15P1

Molecular Weight

1008.54

AlogP

5.53

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

26.0

Polar Surface Area

290.48

Heavy Atoms

70.0

Resources	Reference
CAS NUMBER	101932-71-2
NORMAN SUSDAT
FDA SRS	7D07U14TK3

Resources

Reference

CAS NUMBER

101932-71-2

NORMAN SUSDAT

FDA SRS

7D07U14TK3

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

CALYCULIN A

Structure

Physicochemical Descriptors

Cross References