Triacontyl p-coumarate - Compound Card

Triacontyl p-coumarate

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Triacontyl p-coumarate

Structure
Zoomed Structure
  • Family: Apidae
  • Kingdom: Animalia
  • Class: Fatty Acid
    • Subclass: Fatty Acid Ester
Canonical Smiles CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O
InChI InChI=1S/C39H68O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36-42-39(41)35-32-37-30-33-38(40)34-31-37/h30-35,40H,2-29,36H2,1H3/b35-32+
InChIKey DUIIKPOJUKGTSI-LVYIWIAJSA-N
Formula C39H68O3
HBA 3
HBD 1
MW 584.97
Rotatable Bonds 31
TPSA 46.53
LogP 12.89
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 42
Formal Charge 0
Fraction CSP3 0.77
Exact Mass 584.52
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Apis mellifera Apidae Animalia —

Showing of synonyms

  • Tamfu AN, Sawalda M, et al. (2020). A new isoflavonol and other constituents from Cameroonian propolis and evaluation of their anti-inflammatory, antifungal and antioxidant potential.. Saudi journal of biological sciences,2020, 27(6), 1659-1666. [View] [PubMed]
Pubchem: 14213589
Nmrshiftdb2: 70014188

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 78.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.96
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.98
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
0.7

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.42
Plasma Protein Binding
58.51
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
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
Inhibitor

Excretion

Clearance
3.87
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.28
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.33
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.37
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Toxic
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-8114.98
Rat (Acute)
1.75
Rat (Chronic Oral)
3.03
Fathead Minnow
24.51
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
348.32
Hydration Free Energy
-2.87
Log(D) at pH=7.4
9.09
Log(P)
17.14
Log S
-6.97
Log(Vapor Pressure)
-14.58
Melting Point
86.62
pKa Acid
11.63
pKa Basic
5.06
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.9715
Valacyclovir hydrolase Q86WA6 BPHL_HUMAN Homo sapiens 3 0.9390
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.9358
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.9350
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.9198
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 3 0.9021
S-methyl-5'-thioadenosine phosphorylase I0B503 I0B503_SCHMA Schistosoma mansoni 3 0.8695
DNA gyrase subunit A P0AES5 GYRA_SHIFL Shigella flexneri 3 0.8612
Class B acid phosphatase Q540U1 APHA_SALTM Salmonella typhimurium 3 0.8595
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 3 0.8338
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8283
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 2 0.8174
Threonine--tRNA ligase P0A8M3 SYT_ECOLI Escherichia coli 3 0.7761
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 2 0.7731
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7681
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7632
Adenylate cyclase 2 A0A2U2H3Y1 A0A384LKY8_YERPE Yersinia pestis 2 0.7607
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7563
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7522
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7513
Cyclic nucleotide-binding domain-containing protein E0RR11 E0RR11_SPITD Spirochaeta thermophila 2 0.7503
Adenosine monophosphate-protein transferase Q8ZVF7 Q8ZVF7_PYRAE Pyrobaculum aerophilum 3 0.7490
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 2 0.7464
Thymidylate synthase Q4JQW2 TYSY_VZVO Varicella-zoster virus 3 0.7449
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 2 0.7442
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 2 0.7441
Cyclic AMP receptor protein Q5SID7 CRP_THET8 Thermus thermophilus 2 0.7437
S-methyl-5'-thioadenosine phosphorylase Q97W94 MTAP_SACS2 Saccharolobus solfataricus 3 0.7426
Beta-glucosidase 12 B8AVF0 BGL12_ORYSI Oryza sativa subsp. indica 2 0.7421
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7415
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 3 0.7408
3-hydroxyanthranilate 3,4-dioxygenase Q1LCS4 3HAO_CUPMC Cupriavidus metallidurans 2 0.7402
Virulence sensor histidine kinase PhoQ P0DM80 PHOQ_SALTY Salmonella typhimurium 3 0.7397
S-methyl-5'-thioadenosine phosphorylase Q13126 MTAP_HUMAN Homo sapiens 3 0.7396
S-methyl-5'-thioadenosine phosphorylase Q13126 MTAP_HUMAN Homo sapiens 3 0.7383
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7377
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 2 0.7365
3'-5' exoribonuclease Rv2179c P9WJ73 EXRBN_MYCTU Mycobacterium tuberculosis 2 0.7349
N-terminal acetyltransferase A complex subunit NAT1 P12945 NAT1_YEAST Saccharomyces cerevisiae 2 0.7344
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7334
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 2 0.7328
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7324
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 Q9Y3Z3 SAMH1_HUMAN Homo sapiens 2 0.7319
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7315
BMP-2-inducible protein kinase Q9NSY1 BMP2K_HUMAN Homo sapiens 2 0.7301
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7296
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7290
Metallophosphoesterase A3DJ38 A3DJ38_HUNT2 Clostridium thermocellum 2 0.7287
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 2 0.7287
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7275
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Q81LL4 MTNN_BACAN Bacillus anthracis 2 0.7265
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7259
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7258
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7258
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7258
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 2 0.7257
Nucleoside diphosphate kinase Q5UQL3 NDK_MIMIV Acanthamoeba polyphaga mimivirus 2 0.7257
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7255
DNA-binding transcriptional dual regulator CRP P0ACJ8 CRP_ECOLI Escherichia coli 3 0.7251
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7247
Aminopeptidase N P15145 AMPN_PIG Sus scrofa 2 0.7231
cAMP-dependent protein kinase type II-beta regulatory subunit P12369 KAP3_RAT Rattus norvegicus 2 0.7226
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7224
Purine nucleoside phosphorylase DeoD-type Q5EEL8 DEOD_BACCE Bacillus cereus 2 0.7222
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 2 0.7220
DNA-binding transcriptional dual regulator CRP P0ACJ8 CRP_ECOLI Escherichia coli 3 0.7215
Nucleoside diphosphate kinase A5J299 A5J299_PENVA Penaeus vannamei 2 0.7214
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7213
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7212
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7211
L-seryl-tRNA(Sec) kinase Q58933 PSTK_METJA Methanocaldococcus jannaschii 2 0.7209
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7207
LD-carboxypeptidase A0A6L8PVW7 A0A1Q4LWC0_BACAN Bacillus anthracis 3 0.7204
Nucleoside 2-deoxyribosyltransferase Q8RLY5 Q8RLY5_LACHE Lactobacillus helveticus 2 0.7190
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 2 0.7190
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 2 0.7186
Single-stranded-DNA-specific exonuclease RecJ D0EM60 D0EM60_DEIRD Deinococcus radiodurans 2 0.7183
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 O88703 HCN2_MOUSE Mus musculus 2 0.7177
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7170
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 2 0.7170
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7169
DNA-binding transcriptional dual regulator CRP P0ACJ8 CRP_ECOLI Escherichia coli 3 0.7160
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 2 0.7160
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7159
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 2 0.7154
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.7152
5-methylthioadenosine/S-adenosylhomocysteine deaminase Q7NZ90 Q7NZ90_CHRVO Chromobacterium violaceum 2 0.7151
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7150
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 2 0.7149
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7146
RIO-type serine/threonine-protein kinase Rio1 O28471 RIO1_ARCFU Archaeoglobus fulgidus 2 0.7136
Myosin heavy chain kinase A P42527 MHCKA_DICDI Dictyostelium discoideum 2 0.7133
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7132
Ethylene receptor 1 P49333 ETR1_ARATH Arabidopsis thaliana 3 0.7125
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 2 0.7121
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 2 0.7117
Succinyl-CoA:acetate CoA-transferase B3EY95 SCACT_ACEAC Acetobacter aceti 2 0.7109
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 2 0.7102
Anthranilate phosphoribosyltransferase P00500 TRPD_ACIAD Acinetobacter baylyi 2 0.7102
Biotin carboxylase P43873 ACCC_HAEIN Haemophilus influenzae 2 0.7097
S-methyl-5'-thioadenosine phosphorylase Q97W94 MTAP_SACS2 Saccharolobus solfataricus 3 0.7096
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7094
Protein kinase C iota type Q62074 KPCI_MOUSE Mus musculus 2 0.7091
DNA-binding transcriptional dual regulator CRP P0ACJ8 CRP_ECOLI Escherichia coli 2 0.7091
DNA-binding transcriptional dual regulator CRP P0ACJ8 CRP_ECOLI Escherichia coli 3 0.7089
Purine nucleoside phosphorylase DeoD-type O34925 DEOD_BACSU Bacillus subtilis 2 0.7088
Biotin carboxylase P24182 ACCC_ECOLI Escherichia coli 2 0.7087
DNA polymerase III subunit epsilon P03007 DPO3E_ECOLI Escherichia coli 2 0.7083
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 O88703 HCN2_MOUSE Mus musculus 2 0.7073
Purine nucleoside phosphorylase DeoD-type B1JL34 DEOD_YERPY Yersinia pseudotuberculosis serotype O:3 2 0.7066
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 2 0.7066
Fructose-1,6-bisphosphatase 1 P09467 F16P1_HUMAN Homo sapiens 2 0.7060
Flavin-dependent thymidylate synthase Q9WYT0 THYX_THEMA Thermotoga maritima 2 0.7054
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7051
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 2 0.7051
Kynurenine--oxoglutarate transaminase 1 Q16773 KAT1_HUMAN Homo sapiens 2 0.7050
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 Q9Y3Z3 SAMH1_HUMAN Homo sapiens 2 0.7048
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7045
Nucleoside diphosphate kinase Q2SWE7 NDK_BURTA Burkholderia thailandensis 2 0.7028
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 2 0.7025
Ribosome-inactivating protein 3 P25891 RIP3_MAIZE Zea mays 2 0.7023
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7022
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 2 0.7022
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7016
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 2 0.7015
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 2 0.7015
cAMP-dependent protein kinase type II-beta regulatory subunit P12369 KAP3_RAT Rattus norvegicus 2 0.7015
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7014
Formate--tetrahydrofolate ligase P21164 FTHS_MOOTH Moorella thermoacetica 2 0.7009
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 2 0.7003
Coniferyl alcohol 9-O-methyltransferase A6XNE6 A6XNE6_9ROSI Linum nodiflorum 2 0.7001

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