EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VJ9SZL3T3Y

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VJ9SZL3T3Y


InChI Key	SVNJLRKERVRIRJ-MYVQUGSYSA-N
Smiles	CCc1c2[nH]c(cc3[nH]c(cc4nc(C(CCC(=O)OC/C=C(C)/CCCC(C)CCCC(C)CCCC(C)C)C4C)c5C(C(=O)OC)C(=O)c6c(C)c(c2)nc56)c(C)c3C=C)c1C=O
InChI	InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56-57H,1,13-24,26H2,2-11H3/b34-25+,42-27-,43-27?,44-28-,45-29-,46-28?,47-29?,52-50-

InChI Key

SVNJLRKERVRIRJ-MYVQUGSYSA-N

Smiles

CCc1c2[nH]c(cc3[nH]c(cc4nc(C(CCC(=O)OC/C=C(C)/CCCC(C)CCCC(C)CCCC(C)C)C4C)c5C(C(=O)OC)C(=O)c6c(C)c(c2)nc56)c(C)c3C=C)c1C=O

InChI

InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56-57H,1,13-24,26H2,2-11H3/b34-25+,42-27-,43-27?,44-28-,45-29-,46-28?,47-29?,52-50-

Property Name	Value
Molecular Formula	C55H72N4O6
Molecular Weight	884.55
AlogP	13.01
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	144.1
Heavy Atoms	65.0

Property Name

Value

Molecular Formula

C55H72N4O6

Molecular Weight

884.55

AlogP

13.01

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

144.1

Heavy Atoms

65.0

Resources	Reference
CAS NUMBER	3147-18-0
NORMAN SUSDAT
FDA SRS	VJ9SZL3T3Y

Resources

Reference

CAS NUMBER

3147-18-0

NORMAN SUSDAT

FDA SRS

VJ9SZL3T3Y

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...

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Last update: Monday, 3 November 2025

PHAEOPHYTIN B

Structure

Physicochemical Descriptors

Cross References