Predurmillone - Compound Card

Predurmillone

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Predurmillone

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Isoflavone
Canonical Smiles COc1cc2c(=O)c(coc2c(c1O)CC=C(C)C)c1ccc2c(c1)OCO2
InChI InChI=1S/C22H20O6/c1-12(2)4-6-14-21(24)19(25-3)9-15-20(23)16(10-26-22(14)15)13-5-7-17-18(8-13)28-11-27-17/h4-5,7-10,24H,6,11H2,1-3H3
InChIKey KICUOVOMFAGNLF-UHFFFAOYSA-N
Formula C22H20O6
HBA 6
HBD 1
MW 380.4
Rotatable Bonds 4
TPSA 78.13
LogP 4.41
Number Rings 4
Number Aromatic Rings 3
Heavy Atom Count 28
Formal Charge 0
Fraction CSP3 0.23
Exact Mass 380.13
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Millettia dura Leguminosae/Fabaceae Plantae 62119
2 Millettia ferruginea Leguminosae/Fabaceae Plantae 1096003

Showing of synonyms

  • Buyinza D, Chalo DM, et al. (2020). Flavonoids and Isoflavonoids of Millettia dura and Millettia ferruginea: Phytochemical review and chemotaxonomic values. Biochemical Systematics and Ecology, 2020, 91, 104053. [View]
Pubchem: 14730815
Nmrshiftdb2: 70088512

No compound-protein relationship available.

Structure

SMILES: O1COc(c12)ccc(c2)-c(c3=O)coc(c34)cccc4

Level: 1

Mol. Weight: 380.4 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 380.4 g/mol

Structure

SMILES: O1COc(c12)cccc2

Level: 0

Mol. Weight: 380.4 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.81
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.660
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.02

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.590
Plasma Protein Binding
91.27
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
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
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.060
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.100
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.420
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.430
Micronucleos
Toxic
NR-AhR
Toxic
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
-12.500
Rat (Acute)
2.220
Rat (Chronic Oral)
2.050
Fathead Minnow
5.600
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
479.330
Hydration Free Energy
-6.280
Log(D) at pH=7.4
3.080
Log(P)
4.47
Log S
-5.81
Log(Vapor Pressure)
-8.98
Melting Point
164.16
pKa Acid
7.92
pKa Basic
3.44
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9688
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.9568
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.9504
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.9494
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9483
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.9456
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9159
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.9063
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.9062
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.8944
3'-5' exoribonuclease Rv2179c P9WJ73 EXRBN_MYCTU Mycobacterium tuberculosis 3 0.8936
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.8934
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8889
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8843
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.8824
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8771
ATP synthase subunit alpha, mitochondrial P19483 ATPA_BOVIN Bos taurus 3 0.8729
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8718
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8694
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.8577
Cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase Q46381 BPHB_COMTE Comamonas testosteroni 3 0.8540
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.8534
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8507
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.8500
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 3 0.8431
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8415
Estrogen receptor P03372 ESR1_HUMAN Homo sapiens 4 0.8384
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8321
Phytohormone-binding protein CSBP A0A1S3THR8 PHBP_VIGRR Vigna radiata var. radiata 3 0.8229
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8229
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.8197
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 4 0.8193
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.8154
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.8066
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.8053
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8036
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8017
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7992
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7983
Nodulin-13 P93330 NOD13_MEDTR Medicago truncatula 3 0.7938
Genome polyprotein Q2YHF0 POLG_DEN4T Dengue virus type 4 3 0.7904
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7866
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7864
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7844
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.7844
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7828
Non-receptor tyrosine-protein kinase TYK2 P29597 TYK2_HUMAN Homo sapiens 3 0.7806
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 3 0.7788
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7772
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 4 0.7771
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7762
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.7758
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7755
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.7753
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 3 0.7744
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 3 0.7742
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7713
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7671
Isoflavone-7-O-methyltransferase 8 O24529 7OMT8_MEDSA Medicago sativa 4 0.7651
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7646
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7639
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.7622
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 2 0.7569
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 3 0.7548
Gag-Pol polyprotein P04584 POL_HV2RO Human immunodeficiency virus type 2 subtype A 3 0.7542
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7517
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7505
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7499
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 4 0.7495
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7477
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7468
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.7432
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 4 0.7426
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7407
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 3 0.7397
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7397
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 3 0.7396
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 4 0.7395
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 3 0.7387
Apoptosis regulator Bcl-2 P10415 BCL2_HUMAN Homo sapiens 3 0.7384
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7382
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7374
Thymidine phosphorylase Q7CP66 TYPH_SALTY Salmonella typhimurium 3 0.7373
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7363
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7356
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7337
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7333
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7328
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7325
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 3 0.7323
Gag-Pol polyprotein O12158 POL_HV192 Human immunodeficiency virus type 1 group M subtype C 3 0.7321
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 2 0.7317
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7295
4-hydroxyphenylacetate 3-monooxygenase Q8YHT7 Q8YHT7_BRUME Brucella melitensis biotype 1 2 0.7283
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7279
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 3 0.7271
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.7269
Adenylosuccinate synthetase P0A7D4 PURA_ECOLI Escherichia coli 4 0.7264
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7257
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7251
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7245
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7238
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7228
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7210
IOMT 3 Q06YR3 Q06YR3_MEDTR Medicago truncatula 4 0.7202
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7199
Phosphoenolpyruvate carboxykinase [GTP] A5TYT6 PCKG_MYCTA Mycobacterium tuberculosis 3 0.7193
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7186
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7184
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7180
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7180
Tetracycline repressor protein class B from transposon Tn10 P04483 TETR2_ECOLX Escherichia coli 3 0.7171
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 4 0.7161
Calmodulin P62157 CALM_BOVIN Bos taurus 3 0.7150
Type IV pilus retractation ATPase PilT P24559 PILT_PSEAE Pseudomonas aeruginosa 3 0.7150
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 2 0.7150
Non-receptor tyrosine-protein kinase TYK2 P29597 TYK2_HUMAN Homo sapiens 3 0.7148
ABC-type polar amino acid transport system, ATPase component Q8RCC2 Q8RCC2_CALS4 Caldanaerobacter subterraneus subsp. tengcongensis 2 0.7143
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7142
Phosphoenolpyruvate carboxykinase [GTP] P9WIH3 PCKG_MYCTU Mycobacterium tuberculosis 3 0.7140
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7119
FMN-dependent NAD(P)H:quinone oxidoreductase 1 Q9I5F3 AZOR1_PSEAE Pseudomonas aeruginosa 3 0.7111
histidine kinase O32393 O32393_ARTPT Arthrospira platensis 3 0.7106
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 4 0.7102
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7099
Neuropilin-1 O14786 NRP1_HUMAN Homo sapiens 3 0.7083
Tubulin alpha chain D0VWZ0 D0VWZ0_SHEEP Ovis aries 3 0.7069
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 2 0.7065
1-deoxy-D-xylulose 5-phosphate reductoisomerase P45568 DXR_ECOLI Escherichia coli 2 0.7055
Secoisolariciresinol dehydrogenase Q94KL8 SILD_PODPE Podophyllum peltatum 3 0.7054
Non-receptor tyrosine-protein kinase TYK2 P29597 TYK2_HUMAN Homo sapiens 3 0.7053
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 3 0.7049
Ketimine reductase mu-crystallin O54983 CRYM_MOUSE Mus musculus 2 0.7044
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 3 0.7040
Phosphoenolpyruvate carboxykinase [GTP] A5TYT6 PCKG_MYCTA Mycobacterium tuberculosis 3 0.7039
Uncharacterized protein Q3F0V8 Q3F0V8_BACTI Bacillus thuringiensis serovar israelensis ATCC 35646 3 0.7032
Transthyretin P02767 TTHY_RAT Rattus norvegicus 2 0.7029
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 2 0.7025
dTDP-4-dehydrorhamnose 3,5-epimerase A0A6L7H6N0 A0A1S0QLH9_BACAN Bacillus anthracis 3 0.7014
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7013

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