Hypolaetin 3’-sulphate - Compound Card

Hypolaetin 3’-sulphate

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Hypolaetin 3’-sulphate

Structure
Zoomed Structure
  • Family: Plantae - Malvaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavonol Glycoside
Canonical Smiles Oc1ccc(cc1OS(=O)(=O)O)c1cc(=O)c2c(o1)c(O)c(cc2O)O
InChI InChI=1S/C15H10O10S/c16-7-2-1-6(3-12(7)25-26(21,22)23)11-5-9(18)13-8(17)4-10(19)14(20)15(13)24-11/h1-5,16-17,19-20H,(H,21,22,23)
InChIKey MBRWOPLKQIRAGE-UHFFFAOYSA-N
Formula C15H10O10S
HBA 9
HBD 5
MW 382.3
Rotatable Bonds 3
TPSA 174.73
LogP 1.46
Number Rings 3
Number Aromatic Rings 3
Heavy Atom Count 26
Formal Charge 0
Fraction CSP3 0.0
Exact Mass 382.0
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Malva sylvestris Malvaceae Plantae 145754

Showing of synonyms

  • Nawwar M, Buddrus J. (1981). A gossypetin glucuronide sulphate from the leaves of Malva sylvestris. Phytochemistry, 1981, 20(10), 2446-2448. [View]

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3

Level: 1

Mol. Weight: 382.3 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 382.3 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 382.3 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.34
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.210
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.4

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.170
Plasma Protein Binding
81.84
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
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
10.270
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.550
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.700
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.430
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
6.100
Rat (Acute)
2.080
Rat (Chronic Oral)
3.200
Fathead Minnow
3.590
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
543.830
Hydration Free Energy
-7.500
Log(D) at pH=7.4
1.170
Log(P)
0.63
Log S
-2.01
Log(Vapor Pressure)
-12.48
Melting Point
274.95
pKa Acid
5.99
pKa Basic
5.63
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 4 0.9570
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.9501
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9262
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.9078
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9074
Cytochrome P450 1A1 P04798 CP1A1_HUMAN Homo sapiens 3 0.8971
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8932
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.8852
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 3 0.8721
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.8698
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8676
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 4 0.8613
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8606
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8579
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8508
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 4 0.8481
Ribosomal protein S6 kinase alpha-3 P18654 KS6A3_MOUSE Mus musculus 6 0.8426
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8367
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 3 0.8362
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8316
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.8298
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 4 0.8292
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial Q15119 PDK2_HUMAN Homo sapiens 3 0.8226
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 4 0.8192
NAD(P)H dehydrogenase [quinone] 1 P15559 NQO1_HUMAN Homo sapiens 4 0.8176
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8174
Dihydrofolate reductase P0A017 DYR_STAAU Staphylococcus aureus 4 0.8169
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8166
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8157
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 4 0.8103
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8084
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8079
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 3 0.8063
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.8061
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 4 0.8055
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8021
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.8005
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase Q8DNV6 Q8DNV6_STRR6 Streptococcus pneumoniae 3 0.7999
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.7936
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 5 0.7925
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7919
Heat shock protein HSP 90-beta P08238 HS90B_HUMAN Homo sapiens 3 0.7903
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7877
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7873
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7869
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7868
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 3 0.7866
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7858
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7831
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7826
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.7798
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7797
Nodulin-13 P93330 NOD13_MEDTR Medicago truncatula 3 0.7795
Angiotensin-converting enzyme 2 Q9BYF1 ACE2_HUMAN Homo sapiens 3 0.7781
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7779
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.7775
Tyrosine-protein kinase SYK P43405 KSYK_HUMAN Homo sapiens 4 0.7756
DNA topoisomerase 4 subunit B H7C794 PARE_ENTFA Enterococcus faecalis 3 0.7752
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7727
Tyrosine-protein kinase SYK P43405 KSYK_HUMAN Homo sapiens 5 0.7724
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7719
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.7654
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7642
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 4 0.7633
Probable bifunctional SAT/APS kinase O67174 SATC_AQUAE Aquifex aeolicus 4 0.7617
Protein polybromo-1 Q86U86 PB1_HUMAN Homo sapiens 5 0.7615
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7610
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7593
Glycogen phosphorylase, muscle form P00489 PYGM_RABIT Oryctolagus cuniculus 3 0.7591
Cyclic dipeptide N-prenyltransferase D1D8L6 D1D8L6_ASPFM Neosartorya fumigata 3 0.7585
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7579
Formate--tetrahydrofolate ligase P21164 FTHS_MOOTH Moorella thermoacetica 3 0.7564
Uncharacterized protein YML079W Q03629 YMH9_YEAST Saccharomyces cerevisiae 3 0.7558
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.7545
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7519
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7518
Serine/threonine-protein kinase 10 O94804 STK10_HUMAN Homo sapiens 3 0.7515
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 6 0.7489
Estrogen receptor P03372 ESR1_HUMAN Homo sapiens 4 0.7485
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 4 0.7483
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 3 0.7460
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7396
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7395
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 4 0.7394
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.7382
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 4 0.7379
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7374
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7370
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7356
Focal adhesion kinase 1 Q05397 FAK1_HUMAN Homo sapiens 3 0.7352
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7348
Tyrosine-protein kinase JAK3 P52333 JAK3_HUMAN Homo sapiens 3 0.7347
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.7296
17beta-hydroxysteroid dehydrogenase O93874 O93874_COCLU Cochliobolus lunatus 3 0.7293
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 5 0.7291
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7290
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 4 0.7287
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 4 0.7285
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7265
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 4 0.7258
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 3 0.7257
BMP-2-inducible protein kinase Q9NSY1 BMP2K_HUMAN Homo sapiens 3 0.7255
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 4 0.7252
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7246
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7232
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7231
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7227
Orf1a polyprotein Q692E5 Q692E5_CVHSA SARS coronavirus TJF 3 0.7182
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7181
tRNA(Met) cytidine acetyltransferase TmcA P76562 TMCA_ECOLI Escherichia coli 4 0.7171
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7168
Tyrosine-protein kinase JAK1 P23458 JAK1_HUMAN Homo sapiens 5 0.7161
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7143
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 5 0.7130
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7124
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7123
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7120
O-methyltransferase family 2 D5STZ7 D5STZ7_PLAL2 Planctopirus limnophila 4 0.7117
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 4 0.7102
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7098
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7095
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 4 0.7084
Peripheral plasma membrane protein CASK O14936 CSKP_HUMAN Homo sapiens 4 0.7080
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7078
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7077
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 2 0.7070
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 4 0.7064
Thiosulfate reductase Q72LA4 Q72LA4_THET2 Thermus thermophilus 4 0.7051
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 5 0.7048
DNA polymerase I Q5KWC1 Q5KWC1_GEOKA Geobacillus kaustophilus 4 0.7046
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7041
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7035
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7034
Rhodopsin kinase GRK1 P28327 GRK1_BOVIN Bos taurus 3 0.7031
Neuropilin-1 O14786 NRP1_HUMAN Homo sapiens 3 0.7024
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7023
Methyltransferase D0VX01 D0VX01_WSLV Wesselsbron virus 4 0.7009

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