Oblonginol - Compound Card

Oblonginol

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Oblonginol

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavone
Canonical Smiles COc1cc2c(cc1OC)oc1c2c(=O)c2c(o1)cc(cc2O)O
InChI InChI=1S/C17H12O7/c1-21-11-5-8-10(6-12(11)22-2)23-17-14(8)16(20)15-9(19)3-7(18)4-13(15)24-17/h3-6,18-19H,1-2H3
InChIKey NERWFUOOLLDVDM-UHFFFAOYSA-N
Formula C17H12O7
HBA 7
HBD 2
MW 328.28
Rotatable Bonds 2
TPSA 102.27
LogP 3.12
Number Rings 4
Number Aromatic Rings 4
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 0.12
Exact Mass 328.06
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Pseudarthria hookeri Leguminosae/Fabaceae Plantae 992776

Showing of synonyms

  • Tchamgoue J, Hafizur R, et al. (2016). Flavonoids and other constituents with insulin secretion activity from Pseudarthria hookeri. Phytochemistry Letters, 2016, 17, 181-186. [View]

No compound-protein relationship available.

Structure

SMILES: c1cccc(c1c23)oc2oc4c(c3=O)cccc4

Level: 0

Mol. Weight: 328.28 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.88
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.710
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-0.62

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.250
Plasma Protein Binding
82.63
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
8.370
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.810
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.180
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.360
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
2.570
Rat (Acute)
2.360
Rat (Chronic Oral)
2.540
Fathead Minnow
5.160
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
513.890
Hydration Free Energy
-11.530
Log(D) at pH=7.4
3.240
Log(P)
3.16
Log S
-5.81
Log(Vapor Pressure)
-9.32
Melting Point
319.64
pKa Acid
6.7
pKa Basic
6.03
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9783
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9480
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9446
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9442
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.9342
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.9173
Glutathione S-transferase F2 P46422 GSTF2_ARATH Arabidopsis thaliana 3 0.9169
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.9058
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.9054
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8983
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8980
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 4 0.8978
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.8974
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8884
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8875
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8824
Tubulin alpha-1B chain P81947 TBA1B_BOVIN Bos taurus 3 0.8777
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 4 0.8769
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 4 0.8758
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 3 0.8694
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.8691
Nodulin-13 P93330 NOD13_MEDTR Medicago truncatula 3 0.8683
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8616
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.8581
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.8575
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.8573
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8533
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8496
Bis(5'-adenosyl)-triphosphatase P49789 FHIT_HUMAN Homo sapiens 3 0.8494
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.8491
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8465
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase Q8DNV6 Q8DNV6_STRR6 Streptococcus pneumoniae 3 0.8417
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.8403
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8390
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 3 0.8360
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.8347
Secoisolariciresinol dehydrogenase Q94KL8 SILD_PODPE Podophyllum peltatum 4 0.8342
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8336
Metallo-beta-lactamase type 2 C7C422 BLAN1_KLEPN Klebsiella pneumoniae 3 0.8328
17beta-hydroxysteroid dehydrogenase O93874 O93874_COCLU Cochliobolus lunatus 3 0.8298
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.8275
Cytochrome P450 1A1 P04798 CP1A1_HUMAN Homo sapiens 3 0.8231
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Q81LL4 MTNN_BACAN Bacillus anthracis 3 0.8157
Protein S100-A13 Q99584 S10AD_HUMAN Homo sapiens 3 0.8128
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8107
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 3 0.8069
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8043
TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 Q15750 TAB1_HUMAN Homo sapiens 3 0.7998
Flavonoid 3-O-glucosyltransferase A6XNC6 UGFGT_MEDTR Medicago truncatula 3 0.7997
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7972
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7959
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7949
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 4 0.7916
IOMT 3 Q06YR3 Q06YR3_MEDTR Medicago truncatula 3 0.7914
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7902
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7893
cAMP-dependent protein kinase type II-beta regulatory subunit P12369 KAP3_RAT Rattus norvegicus 3 0.7861
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 O88703 HCN2_MOUSE Mus musculus 3 0.7844
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 3 0.7837
Protoporphyrinogen oxidase P50336 PPOX_HUMAN Homo sapiens 3 0.7804
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7786
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7774
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7772
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7759
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.7724
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 3 0.7718
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 3 0.7711
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7690
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.7685
Serine/threonine-protein kinase 10 O94804 STK10_HUMAN Homo sapiens 3 0.7670
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7668
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.7662
Putative protease I Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron 2 0.7662
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7659
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7651
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 4 0.7640
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 4 0.7634
Proto-oncogene tyrosine-protein kinase Src P12931 SRC_HUMAN Homo sapiens 3 0.7623
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 3 0.7622
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 3 0.7622
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 5 0.7610
3-hydroxybenzoate 4-monooxygenase Q6SSJ6 MOBA_COMTE Comamonas testosteroni 3 0.7610
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.7606
Anthocyanidin 3-O-glucosyltransferase UFGT P51094 UFOG_VITVI Vitis vinifera 3 0.7582
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 3 0.7569
Aurora kinase B-A Q6DE08 AUKBA_XENLA Xenopus laevis 3 0.7545
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7533
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7523
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.7512
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7510
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7508
Pteridine reductase, putative Q581W1 Q581W1_TRYB2 Trypanosoma brucei brucei 3 0.7508
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7508
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.7485
Rhodopsin kinase GRK1 P28327 GRK1_BOVIN Bos taurus 3 0.7466
Matrix metalloproteinase-9 P14780 MMP9_HUMAN Homo sapiens 3 0.7461
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7461
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7439
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7420
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7412
17beta-hydroxysteroid dehydrogenase O93874 O93874_COCLU Cochliobolus lunatus 3 0.7409
Focal adhesion kinase 1 Q00944 FAK1_CHICK Gallus gallus 3 0.7409
Gentisate 1,2-dioxygenase Q67FT0 Q67FT0_PSESE Pseudaminobacter salicylatoxidans 3 0.7407
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.7380
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7376
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7374
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 3 0.7358
Anthranilate phosphoribosyltransferase P9WFX5 TRPD_MYCTU Mycobacterium tuberculosis 3 0.7355
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7348
Tubulin alpha chain D0VWZ0 D0VWZ0_SHEEP Ovis aries 3 0.7348
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7343
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7342
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 Q9Y3Q4 HCN4_HUMAN Homo sapiens 3 0.7318
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial Q15119 PDK2_HUMAN Homo sapiens 3 0.7313
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7311
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7309
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7307
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 4 0.7298
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7295
Protoporphyrinogen oxidase P50336 PPOX_HUMAN Homo sapiens 3 0.7289
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 4 0.7288
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 5 0.7284
Nucleoprotein P33469 NCAP_CVHOC Human coronavirus OC43 3 0.7284
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7278
Cyclic nucleotide-gated potassium channel mll3241 Q98GN8 CNGK1_RHILO Mesorhizobium japonicum) 3 0.7278
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7266
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7265
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7264
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7264
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7263
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7256
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 3 0.7237
Focal adhesion kinase 1 Q00944 FAK1_CHICK Gallus gallus 3 0.7223
Pantothenate kinase P9WPA7 COAA_MYCTU Mycobacterium tuberculosis 3 0.7214
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 4 0.7212
Vascular endothelial growth factor receptor 2 P35968 VGFR2_HUMAN Homo sapiens 3 0.7212
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 4 0.7195
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7191
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7190
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7181
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7170
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7166
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 3 0.7161
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7159
Gag-Pol polyprotein P04584 POL_HV2RO Human immunodeficiency virus type 2 subtype A 3 0.7157
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 3 0.7146
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7145
Isoflavone-7-O-methyltransferase 8 O24529 7OMT8_MEDSA Medicago sativa 4 0.7144
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7141
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 3 0.7131
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 3 0.7123
Maltokinase A1TH50 MAK_MYCVP Mycolicibacterium vanbaalenii 3 0.7118
Hygromycin-B 4-O-kinase P00557 KHYB_ECOLX Escherichia coli 3 0.7109
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7106
Phosphodiesterase Q8WQX9 Q8WQX9_9TRYP Trypanosoma brucei 3 0.7098
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 3 0.7098
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 3 0.7097
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 3 0.7081
Hygromycin-B 4-O-kinase P00557 KHYB_ECOLX Escherichia coli 3 0.7070
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7065
Glycogen phosphorylase, muscle form P00489 PYGM_RABIT Oryctolagus cuniculus 3 0.7037
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7036
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7022
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7018
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7017

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