Physcion-8-O-galactoside - Compound Card

Physcion-8-O-galactoside

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Physcion-8-O-galactoside

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Quinone
Canonical Smiles OC[C@H]1O[C@@H](Oc2cc(C)cc3c2C(=O)c2c(C3=O)cc(cc2O)OC)[C@@H]([C@H]([C@H]1O)O)O
InChI InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18+,20+,21-,22-/m1/s1
InChIKey WLXGUTUUWXVZNM-VSMKJTFCSA-N
Formula C22H22O10
HBA 10
HBD 5
MW 446.41
Rotatable Bonds 4
TPSA 162.98
LogP -0.34
Number Rings 4
Number Aromatic Rings 2
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.36
Exact Mass 446.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Senna floribunda Leguminosae/Fabaceae Plantae 2601732

Showing of synonyms

  • Tsegaye G, Alemayehu G. (2006). Phytochemical investigation on the stem bark of Senna floribunda. M.Sc. Thesis, Addis Ababa University, Ethiopia,2006. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1cccc(C2=O)c1C(=O)c(c23)cccc3OC4CCCCO4

Level: 1

Mol. Weight: 446.41 g/mol

Structure

SMILES: c1cccc(c12)C(=O)c3c(C2=O)cccc3

Level: 0

Mol. Weight: 446.41 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 446.41 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.71
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.110
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-1.3

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.910
Plasma Protein Binding
83.18
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.170
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.550
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.750
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.940
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-69.420
Rat (Acute)
2.600
Rat (Chronic Oral)
4.080
Fathead Minnow
4.220
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
555.840
Hydration Free Energy
-4.110
Log(D) at pH=7.4
0.870
Log(P)
1.04
Log S
-3.7
Log(Vapor Pressure)
-11.25
Melting Point
188.79
pKa Acid
5.12
pKa Basic
4.25
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Flavin reductase (NADPH) P30043 BLVRB_HUMAN Homo sapiens 3 0.9441
Flavin reductase (NADPH) P30043 BLVRB_HUMAN Homo sapiens 3 0.9441
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.9409
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.9409
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.9303
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.9303
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9262
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9262
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9196
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9196
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.9166
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.9166
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9121
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9121
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9047
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9047
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 3 0.9045
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 3 0.9045
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8825
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8825
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8649
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8649
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8631
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8631
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.8604
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.8604
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.8530
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.8530
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8512
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8512
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8495
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8495
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.8465
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.8465
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8286
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8286
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8282
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8282
Tetracycline repressor protein class B from transposon Tn10 P04483 TETR2_ECOLX Escherichia coli 3 0.8271
Tetracycline repressor protein class B from transposon Tn10 P04483 TETR2_ECOLX Escherichia coli 3 0.8271
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8242
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8242
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.8118
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.8118
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8083
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8083
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.7857
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.7857
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 3 0.7841
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 3 0.7841
Calmodulin P62157 CALM_BOVIN Bos taurus 3 0.7742
Calmodulin P62157 CALM_BOVIN Bos taurus 3 0.7742
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7726
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7726
Beta sliding clamp P0A988 DPO3B_ECOLI Escherichia coli 3 0.7683
Beta sliding clamp P0A988 DPO3B_ECOLI Escherichia coli 3 0.7683
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.7652
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.7652
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 2 0.7599
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 2 0.7599
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7579
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7579
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7559
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7559
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7509
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7509
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7459
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7459
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7352
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7352
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7273
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7273
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7247
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7247
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7233
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7233
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 3 0.7196
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 3 0.7196
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7194
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7194
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7177
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7177
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 2 0.7152
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 2 0.7152
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7097
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7097
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7083
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7083
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7081
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7081
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7038
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7038
Angiotensin-converting enzyme 2 Q9BYF1 ACE2_HUMAN Homo sapiens 2 0.7019
Angiotensin-converting enzyme 2 Q9BYF1 ACE2_HUMAN Homo sapiens 2 0.7019
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7018
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7018

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