EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	21G4VMN6C9
EPA CompTox	DTXSID00872305

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

21G4VMN6C9

EPA CompTox

DTXSID00872305


InChI Key	BNVUKPVDALOOFN-RWKXYOHGSA-N
Smiles	COC(=O)C1C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C=CC=CC=CC=CC=CC=CC=CC(C)C(OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC(=O)CC1O)C(C)CCC(O)CC(=O)c3ccc(N)cc3
InChI	InChI=1S/C59H86N2O19/c1-35-17-15-13-11-9-7-5-6-8-10-12-14-16-18-48(79-59-56(75)54(61)55(74)37(3)78-59)34-51(72)53(58(76)77-4)50(71)32-46(68)29-44(66)27-42(64)25-41(63)26-43(65)28-45(67)30-47(69)33-52(73)80-57(35)36(2)19-24-40(62)31-49(70)38-20-22-39(60)23-21-38/h5-18,20-23,35-37,40-44,47-48,50-51,53-57,59,62-66,69,71-72,74-75H,19,24-34,60-61H2,1-4H3/t35?,36?,37-,40?,41?,42?,43?,44?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1

InChI Key

BNVUKPVDALOOFN-RWKXYOHGSA-N

Smiles

COC(=O)C1C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C=CC=CC=CC=CC=CC=CC=CC(C)C(OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC(=O)CC1O)C(C)CCC(O)CC(=O)c3ccc(N)cc3

InChI

InChI=1S/C59H86N2O19/c1-35-17-15-13-11-9-7-5-6-8-10-12-14-16-18-48(79-59-56(75)54(61)55(74)37(3)78-59)34-51(72)53(58(76)77-4)50(71)32-46(68)29-44(66)27-42(64)25-41(63)26-43(65)28-45(67)30-47(69)33-52(73)80-57(35)36(2)19-24-40(62)31-49(70)38-20-22-39(60)23-21-38/h5-18,20-23,35-37,40-44,47-48,50-51,53-57,59,62-66,69,71-72,74-75H,19,24-34,60-61H2,1-4H3/t35?,36?,37-,40?,41?,42?,43?,44?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1

Property Name	Value
Molecular Formula	C59H86N2O19
Molecular Weight	1126.58
AlogP	2.22
Hydrogen Bond Acceptor	21.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	10.0
Polar Surface Area	376.61
Heavy Atoms	80.0

Property Name

Value

Molecular Formula

C59H86N2O19

Molecular Weight

1126.58

AlogP

2.22

Hydrogen Bond Acceptor

21.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

10.0

Polar Surface Area

376.61

Heavy Atoms

80.0

Resources	Reference
CAS NUMBER	62534-69-4
NORMAN SUSDAT
FDA SRS	21G4VMN6C9

Resources

Reference

CAS NUMBER

62534-69-4

NORMAN SUSDAT

FDA SRS

21G4VMN6C9

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

CANDICIDIN D, 40-DEMETHYL-3,7-DIDEOXO-3,7-DIHYDROXY-5-OXO-, METHYL ESTER, CYCLIC 15,19-HEMIACETAL

Structure

Physicochemical Descriptors

Cross References