Globularinin - Compound Card

Globularinin

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Globularinin

Structure
Zoomed Structure
  • Family: Globulariaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Iridoid Glycoside
Canonical Smiles OC[C@H]1O[C@@H](OC2OC=C[C@@H]3C2[C@](O)(COC(=O)/C=C/c2ccccc2)[C@H]([C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C24H30O12/c25-10-14-18(28)19(29)20(30)23(35-14)36-22-16-13(8-9-33-22)17(27)21(31)24(16,32)11-34-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-32H,10-11H2/b7-6+/t13-,14-,16?,17+,18-,19+,20-,21+,22?,23+,24-/m1/s1
InChIKey NRCZKVGMFVNDIY-JIUPQQGISA-N
Formula C24H30O12
HBA 12
HBD 7
MW 510.49
Rotatable Bonds 7
TPSA 195.6
LogP -2.37
Number Rings 4
Number Aromatic Rings 1
Heavy Atom Count 36
Formal Charge 0
Fraction CSP3 0.54
Exact Mass 510.17
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Globularia alypum Globulariaceae Plantae 1533088

Showing of synonyms

  • Es-Safi NE, Khlifi S, et al. (2006). Iridoid glucosides from the aerial parts of Globularia alypum L. (Globulariaceae). Chemical and Pharmaceutical Bulletin,2006,54(1),85-88. [View] [PubMed]
Pubchem: 102117180

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C=CC(=O)OCC2CCC(C23)C=COC3OC4CCCCO4

Level: 2

Mol. Weight: 384.47 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OCC2CCC(C23)C=COC3

Level: 1

Mol. Weight: 284.36 g/mol

Structure

SMILES: C1CCC(C12)C(OC=C2)OC3CCCCO3

Level: 1

Mol. Weight: 224.3 g/mol

Structure

SMILES: C1CCC(C12)COC=C2

Level: 0

Mol. Weight: 124.18 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 86.13 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 78.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.03
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.090
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-0.7

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.750
Plasma Protein Binding
58.66
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
3.390
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-3.540
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.290
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.640
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-605.950
Rat (Acute)
2.620
Rat (Chronic Oral)
3.680
Fathead Minnow
3.780
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
582.100
Hydration Free Energy
-3.210
Log(D) at pH=7.4
0.510
Log(P)
-0.71
Log S
-1.33
Log(Vapor Pressure)
-16.11
Melting Point
145.26
pKa Acid
3.47
pKa Basic
5.51
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.8159
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.8159
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7638
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7638
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7438
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7438
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 2 0.7315
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 2 0.7315
cGMP-dependent protein kinase 2 Q13237 KGP2_HUMAN Homo sapiens 2 0.7312
cGMP-dependent protein kinase 2 Q13237 KGP2_HUMAN Homo sapiens 2 0.7312
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 2 0.7119
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 2 0.7119
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 3 0.7084
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 3 0.7084
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7067
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7067

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