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Kompasinol A

Family: Plantae - Arecaceae
Kingdom: Plantae
Class: Stilbenoid

Canonical Smiles	COc1cc(cc(c1O)OC)[C@H]1[C@@H]2CO[C@H]([C@@H]2c2c1c(O)cc(c2)O)c1ccc(c(c1)O)O
InChI	InChI=1S/C25H24O8/c1-31-19-6-12(7-20(32-2)24(19)30)21-15-10-33-25(11-3-4-16(27)17(28)5-11)22(15)14-8-13(26)9-18(29)23(14)21/h3-9,15,21-22,25-30H,10H2,1-2H3/t15-,21-,22+,25-/m0/s1
InChIKey	WVOKVBOSAJHZDQ-VHQADYEJSA-N
Formula	C₂₅H₂₄O₈
HBA	8
HBD	5
MW	452.46
Rotatable Bonds	4
TPSA	128.84
LogP	3.85
Number Rings	5
Number Aromatic Rings	3
Heavy Atom Count	33
Formal Charge	0
Fraction CSP3	0.28
Exact Mass	452.15
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Syagrus romanzoffiana	Arecaceae	Plantae	290277

Showing of synonyms

El-Hawary S.S, Fathy F.I, et al. (2021). Anticholinesterase activity and metabolite profiling of Syagrus romanzoffiana (Cham.) Glassman leaves and fruits via UPLC–QTOF–PDA–MS. Natural product research, 2021, 35(10), 1671-1675. [View] [PubMed]

Pubchem: 102505446

Zinc: ZINC000014584342

Nmrshiftdb2: 60024621

Chembl: CHEMBL5187352

No compound-protein relationship available.

SMILES: c1ccccc1C(c(c23)cccc3)C4C2C(OC4)c5ccccc5

Level: 2

Mol. Weight: 452.46 g/mol

SMILES: c1cccc(c12)CC3C2C(OC3)c4ccccc4

Level: 1

Mol. Weight: 452.46 g/mol

SMILES: C1OCC2C1C(c(c23)cccc3)c4ccccc4

Level: 1

Mol. Weight: 452.46 g/mol

SMILES: c1cccc(c12)CC3C2COC3

Level: 0

Mol. Weight: 452.46 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 452.46 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.1
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -5.160
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: -0.56

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.050
Plasma Protein Binding: 87.4
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: Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 11.420
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.990
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 1.030
Liver Injury II: Toxic
hERG Blockers: Toxic
Daphnia Maga: 6.420
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: Toxic
T. Pyriformis: -218.410
Rat (Acute): 2.250
Rat (Chronic Oral): 3.530
Fathead Minnow: 4.760
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: 553.870
Hydration Free Energy: -3.600
Log(D) at pH=7.4: 2.270
Log(P): 1.84
Log S: -4.93
Log(Vapor Pressure): -9.82
Melting Point: 244.85
pKa Acid: 7.75
pKa Basic: 6.22

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.9035
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.9034
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	4	0.9008
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8977
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.8768
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8723
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.8669
NAD(P)H-hydrate epimerase	Q8K4Z3	NNRE_MOUSE	Mus musculus	3	0.8650
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8598
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.8474
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8414
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.8390
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.8353
MAP kinase-activated protein kinase 2	P49137	MAPK2_HUMAN	Homo sapiens	3	0.8324
Pteridine reductase, putative	Q581W1	Q581W1_TRYB2	Trypanosoma brucei brucei	4	0.8293
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.8254
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	3	0.8228
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	3	0.8211
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.8143
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	3	0.8110
Pteridine reductase 1	Q01782	PTR1_LEIMA	Leishmania major	4	0.8097
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8053
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8014
1,4-alpha-glucan branching enzyme GlgB	A7ZSW5	GLGB_ECO24	Escherichia coli O139:H28	3	0.8006
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7995
Uridine phosphorylase	Q9KT71	Q9KT71_VIBCH	Vibrio cholerae serotype O1	4	0.7975
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7924
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.7892
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7664
Tannase	B3Y018	B3Y018_LACPN	Lactiplantibacillus plantarum	4	0.7654
Proto-oncogene tyrosine-protein kinase Src	P00523	SRC_CHICK	Gallus gallus	3	0.7538
Peroxisome proliferator-activated receptor gamma	P37231	PPARG_HUMAN	Homo sapiens	3	0.7497
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7474
Urokinase-type plasminogen activator	P00749	UROK_HUMAN	Homo sapiens	3	0.7412
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7409
Geranylgeranyl transferase type-2 subunit alpha	Q08602	PGTA_RAT	Rattus norvegicus	3	0.7336
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7322
Protoporphyrinogen oxidase	P50336	PPOX_HUMAN	Homo sapiens	3	0.7297
Flavonoid 3-O-glucosyltransferase	A6XNC6	UGFGT_MEDTR	Medicago truncatula	3	0.7236
Phytohormone-binding protein CSBP	A0A1S3THR8	PHBP_VIGRR	Vigna radiata var. radiata	3	0.7235
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7164
Serine/threonine-protein kinase SKY1	Q03656	SKY1_YEAST	Saccharomyces cerevisiae	2	0.7142
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	3	0.7137
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7136
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	3	0.7123
Peroxisome proliferator-activated receptor gamma	P37231	PPARG_HUMAN	Homo sapiens	4	0.7120
Glucose-1-phosphate thymidylyltransferase	Q9AGY4	Q9AGY4_ANETH	Aneurinibacillus thermoaerophilus	4	0.7083
Genome polyprotein	Q2YHF0	POLG_DEN4T	Dengue virus type 4	3	0.7057
Mitogen-activated protein kinase 1	P28482	MK01_HUMAN	Homo sapiens	3	0.7055
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.7047
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.7033
Beta-galactoside-specific lectin 4	Q6ITZ3	ML4_VISAL	Viscum album	2	0.7018

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