EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	CMZFNIMQBCBHEX-APNSOIJXSA-N
Smiles	O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC5(C)C4(C)CC2
InChI	InChI=1/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3

InChI Key

CMZFNIMQBCBHEX-APNSOIJXSA-N

Smiles

O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC5(C)C4(C)CC2

InChI

InChI=1/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3

Property Name	Value
Molecular Formula	C36H58O11
Molecular Weight	666.4
AlogP	1.41
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	197.37
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C36H58O11

Molecular Weight

666.4

AlogP

1.41

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

4.0

Polar Surface Area

197.37

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	55306-04-2
NORMAN SUSDAT
PubChem	14658050

Resources

Reference

CAS NUMBER

55306-04-2

NORMAN SUSDAT

PubChem

14658050


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

ß-D-GLUCOPYRANOSYL (2A,3ß,4ß,19A)-2,3,19,23-TETRAHYDROXYOLEAN-12-EN-28-OATE

Structure

Physicochemical Descriptors

Cross References