Ingacamerounol - Compound Card

Ingacamerounol

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Ingacamerounol

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Coumarin
Canonical Smiles Oc1cc(O)c2c(c1)oc1c(c2=O)OCC(c2c1cc(O)c(c2)O)O
InChI InChI=1S/C17H12O8/c18-6-1-11(21)14-13(2-6)25-16-8-4-10(20)9(19)3-7(8)12(22)5-24-17(16)15(14)23/h1-4,12,18-22H,5H2
InChIKey DRUKCBUVTZAGDK-UHFFFAOYSA-N
Formula C17H12O8
HBA 8
HBD 5
MW 344.27
Rotatable Bonds 0
TPSA 140.59
LogP 1.71
Number Rings 4
Number Aromatic Rings 3
Heavy Atom Count 25
Formal Charge 0
Fraction CSP3 0.12
Exact Mass 344.05
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Inga edulis Mart Leguminosae/Fabaceae Plantae 690231

Showing of synonyms

  • Tchuenmogne AMT, Donfack EV, et al. (2013). Ingacamerounol, A New Flavonol and Other Chemical Constituents from Leaves and Stem Bark of Inga edulis Mart. Bulletin of the Korean Chemical Society, 2013, 34(12), 3859–3862. [View]

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)oc3c4c(cccc4)CCOc3c2=O

Level: 0

Mol. Weight: 344.27 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.14
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.4
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
0.59

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.82
Plasma Protein Binding
86.4
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
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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
11.15
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.21
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.21
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.68
Micronucleos
Toxic
NR-AhR
Toxic
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Toxic
NR-ER-LBD
Toxic
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
0.91
Rat (Acute)
2.42
Rat (Chronic Oral)
3.39
Fathead Minnow
4.06
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
552.25
Hydration Free Energy
-12.06
Log(D) at pH=7.4
1.67
Log(P)
1.46
Log S
-3.66
Log(Vapor Pressure)
-10.09
Melting Point
348.99
pKa Acid
5.3
pKa Basic
5.73
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9155
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.8975
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8940
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8939
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8908
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.8907
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8905
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.8902
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.8893
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8850
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 6 0.8794
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 4 0.8787
Cytochrome P450 1A1 P04798 CP1A1_HUMAN Homo sapiens 3 0.8718
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8700
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8698
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8673
Ribosomal protein S6 kinase alpha-3 P18654 KS6A3_MOUSE Mus musculus 6 0.8649
Anthocyanidin 3-O-glucosyltransferase UFGT P51094 UFOG_VITVI Vitis vinifera 4 0.8621
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8603
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8600
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 4 0.8513
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.8419
Rhodopsin kinase GRK1 P28327 GRK1_BOVIN Bos taurus 3 0.8301
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8270
Glutathione S-transferase F2 P46422 GSTF2_ARATH Arabidopsis thaliana 3 0.8259
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.8238
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.8160
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 4 0.8156
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.8148
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8145
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 4 0.8142
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 3 0.8142
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 4 0.8089
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8079
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.8072
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7978
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7935
Cyclic dipeptide N-prenyltransferase D1D8L6 D1D8L6_ASPFM Neosartorya fumigata 3 0.7931
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7923
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Q81LL4 MTNN_BACAN Bacillus anthracis 3 0.7850
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7849
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 4 0.7815
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7793
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7786
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7749
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7690
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7684
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7656
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7644
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7643
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7623
Secoisolariciresinol dehydrogenase Q94KL8 SILD_PODPE Podophyllum peltatum 4 0.7597
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 3 0.7561
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 4 0.7559
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.7521
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7503
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7439
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7426
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7423
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7412
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7395
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7382
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7378
UDP-galactopyranose mutase Q48485 GLF1_KLEPN Klebsiella pneumoniae 3 0.7368
Chalcone--flavanone isomerase 1 P28012 CFI1_MEDSA Medicago sativa 4 0.7359
Chalcone synthase 2 P30074 CHS2_MEDSA Medicago sativa 5 0.7340
NAD(P)H dehydrogenase [quinone] 1 P15559 NQO1_HUMAN Homo sapiens 3 0.7339
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7339
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 3 0.7317
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7311
Pteridine reductase O76290 O76290_TRYBB Trypanosoma brucei brucei 3 0.7307
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.7296
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7295
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7273
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.7265
Nodulin-13 P93330 NOD13_MEDTR Medicago truncatula 3 0.7260
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.7252
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 4 0.7250
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 4 0.7230
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7226
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7218
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.7210
Histamine N-methyltransferase P50135 HNMT_HUMAN Homo sapiens 4 0.7197
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7175
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 3 0.7158
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7125
Deoxycytidine kinase P27707 DCK_HUMAN Homo sapiens 4 0.7120
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7106
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 4 0.7088
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7087
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7083
FMN-dependent NAD(P)H:quinone oxidoreductase 1 Q9I5F3 AZOR1_PSEAE Pseudomonas aeruginosa 3 0.7063
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 5 0.7059
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7032
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.7031
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 4 0.7016
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7009
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7006
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7005
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 4 0.7003
Maltokinase A1TH50 MAK_MYCVP Mycolicibacterium vanbaalenii 3 0.7002
TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 Q15750 TAB1_HUMAN Homo sapiens 3 0.7001
Glycogen phosphorylase, muscle form P00489 PYGM_RABIT Oryctolagus cuniculus 3 0.7001

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