EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L1Y3WKM9WU

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L1Y3WKM9WU


InChI Key	VWMZIGBYZQUQOA-VPBLSHMLSA-N
Smiles	C[C@@H]1CCC2(OC1)OC3C[C@H]4C5CC[C@H]6CC(CC[C@]6(C)C5C(=O)C[C@]4(C)C3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O
InChI	InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)27-24(53-39)12-22-21-6-5-19-11-20(8-9-37(19,3)28(21)23(42)13-38(22,27)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-22,24-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19+,20?,21?,22+,24?,25-,26-,27?,28?,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39?/m1/s1

InChI Key

VWMZIGBYZQUQOA-VPBLSHMLSA-N

Smiles

C[C@@H]1CCC2(OC1)OC3C[C@H]4C5CC[C@H]6CC(CC[C@]6(C)C5C(=O)C[C@]4(C)C3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O

InChI

InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)27-24(53-39)12-22-21-6-5-19-11-20(8-9-37(19,3)28(21)23(42)13-38(22,27)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-22,24-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19+,20?,21?,22+,24?,25-,26-,27?,28?,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39?/m1/s1

Property Name	Value
Molecular Formula	C39H62O14
Molecular Weight	754.41
AlogP	0.62
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	214.06
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C39H62O14

Molecular Weight

754.41

AlogP

0.62

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

214.06

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	150332-35-7
NORMAN SUSDAT
FDA SRS	L1Y3WKM9WU

Resources

Reference

CAS NUMBER

150332-35-7

NORMAN SUSDAT

FDA SRS

L1Y3WKM9WU

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

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