EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HZP8L3M5ME

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HZP8L3M5ME


InChI Key	PYSNTTJECDTNFV-UHFFFAOYSA-N
Smiles	COC(=O)C12OC3=C(C(O)=C(C=C3)C3=C(O)C4=C(OC5(C(O)C(C)CC(=O)C5=C4O)C(=O)OC)C=C3)C(O)=C1C(=O)CC(C)C2O
InChI	InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,21-22,27-28,35-36,39-40H,9-10H2,1-4H3

InChI Key

PYSNTTJECDTNFV-UHFFFAOYSA-N

Smiles

COC(=O)C12OC3=C(C(O)=C(C=C3)C3=C(O)C4=C(OC5(C(O)C(C)CC(=O)C5=C4O)C(=O)OC)C=C3)C(O)=C1C(=O)CC(C)C2O

InChI

InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,21-22,27-28,35-36,39-40H,9-10H2,1-4H3

Property Name	Value
Molecular Formula	C32H30O14
Molecular Weight	638.16
AlogP	0.91
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	220.26
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C32H30O14

Molecular Weight

638.16

AlogP

0.91

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

220.26

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	35287-69-5
NORMAN SUSDAT
FDA SRS	HZP8L3M5ME

Resources

Reference

CAS NUMBER

35287-69-5

NORMAN SUSDAT

FDA SRS

HZP8L3M5ME

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

SECALONIC ACID D

Structure

Physicochemical Descriptors

Cross References