Globuliferin - Compound Card

Globuliferin

Select a section from the left sidebar

Globuliferin

Structure
Zoomed Structure
  • Family: Plantae - Guttiferae
  • Kingdom: Plantae
  • Class: Xanthone
    • Subclass: Xanthone Derivative
Canonical Smiles COc1cc2Cc3c(Oc2c(c1OC)O)c(CC=C(C)C)c(c(c3O)CC=C(C)C)O
InChI InChI=1S/C25H30O6/c1-13(2)7-9-16-20(26)17(10-8-14(3)4)24-18(21(16)27)11-15-12-19(29-5)25(30-6)22(28)23(15)31-24/h7-8,12,26-28H,9-11H2,1-6H3
InChIKey OAMPLWANLCQOHN-UHFFFAOYSA-N
Formula C25H30O6
HBA 6
HBD 3
MW 426.51
Rotatable Bonds 6
TPSA 88.38
LogP 5.53
Number Rings 3
Number Aromatic Rings 2
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 0.36
Exact Mass 426.2
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Symphonia globulifera Guttiferae Plantae 156483

Showing of synonyms

  • Ngouela S, Lenta BN, et al. (2006). Anti-plasmodial and antioxidant activities of constituents of the seed shells of Symphonia globulifera Linn f.. Phytochemistry,2006, 67(3), 302-306. [View] [PubMed]
Pubchem: 101390391

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)Oc3c(C2)cccc3

Level: 0

Mol. Weight: 426.51 g/mol

Anti-plasmodial

Absorption

Caco-2 (logPapp)
-5.01
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.880
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.23

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.050
Plasma Protein Binding
70.56
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
8.850
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.340
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.870
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.120
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
-27.270
Rat (Acute)
2.020
Rat (Chronic Oral)
2.490
Fathead Minnow
5.540
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
473.770
Hydration Free Energy
-5.190
Log(D) at pH=7.4
3.430
Log(P)
5.94
Log S
-6.27
Log(Vapor Pressure)
-8.12
Melting Point
162.18
pKa Acid
8.7
pKa Basic
6.16
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.9426
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.9333
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9198
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9064
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.9028
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8967
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8945
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.8933
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8806
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8471
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 4 0.8422
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 4 0.8397
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 3 0.8375
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.8288
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8224
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 3 0.8186
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.8107
Apoptosis regulator Bcl-2 P10415 BCL2_HUMAN Homo sapiens 3 0.8094
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 3 0.8049
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.8033
HTH-type transcriptional regulator QacR P0A0N3 QACR_STAAM Staphylococcus aureus 3 0.8031
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7887
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7831
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.7815
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7802
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7757
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7705
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7685
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7667
NADH:flavin oxidoreductase Sye1 Q8EEC8 Q8EEC8_SHEON Shewanella oneidensis 3 0.7658
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7523
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7476
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7452
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7436
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7431
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 3 0.7424
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7415
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7411
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7411
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7378
4-hydroxyphenylacetate 3-monooxygenase Q8YHT7 Q8YHT7_BRUME Brucella melitensis biotype 1 2 0.7342
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 2 0.7308
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7301
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7298
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7290
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7261
prolyl oligopeptidase Q9X6R4 Q9X6R4_AERCA Aeromonas caviae 3 0.7257
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7235
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7232
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7230
EbrA repressor Q79SH7 Q79SH7_STRLI Streptomyces lividans 3 0.7224
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 2 0.7215
Cytohesin-2 Q99418 CYH2_HUMAN Homo sapiens 3 0.7208
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 4 0.7207
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7207
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 4 0.7179
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7163
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7162
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 4 0.7157
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.7127
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7109
cAMP-dependent protein kinase catalytic subunit alpha P00517 KAPCA_BOVIN Bos taurus 3 0.7096
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 Q9Y3Z3 SAMH1_HUMAN Homo sapiens 3 0.7092
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 3 0.7088
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7082
dTDP-4-dehydrorhamnose 3,5-epimerase A0A6L7H6N0 A0A1S0QLH9_BACAN Bacillus anthracis 3 0.7079
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 4 0.7030
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7029
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7012

Download SDF