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Myricarborine

Family: Plantae - Myricaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Triterpene

Canonical Smiles	COc1cc2CCCC[C@@H]3Oc1c(c2)c1cc(CC3)ccc1O
InChI	InChI=1S/C20H22O3/c1-22-19-12-14-4-2-3-5-15-8-6-13-7-9-18(21)16(10-13)17(11-14)20(19)23-15/h7,9-12,15,21H,2-6,8H2,1H3/t15-/m0/s1
InChIKey	KQUHZCNOJKJULS-HNNXBMFYSA-N
Formula	C₂₀H₂₂O₃
HBA	3
HBD	1
MW	310.39
Rotatable Bonds	1
TPSA	38.69
LogP	4.49
Number Rings	5
Number Aromatic Rings	2
Heavy Atom Count	23
Formal Charge	0
Fraction CSP3	0.4
Exact Mass	310.16
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Myrica arborea	Myricaceae	Plantae	3509

Showing of synonyms

Tene M. (2014). Study of a Model of Semi-Linear Volterra Integral Equation with Memory Effect in One Dimension. Doctorat 3 cycle (M. Tene), Faculty of Sciences, University of Yaounde I, Cameroon. [View]

Pubchem: 637167

Zinc: ZINC000014611814

Nmrshiftdb2: 80000099

No compound-protein relationship available.

SMILES: c12c3cc(ccc3)CCC4CCCCc(c2)ccc1O4

Level: 0

Mol. Weight: 310.39 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.02
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.390
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.29

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.250
Plasma Protein Binding: 76.21
Steady State Volume of Distribution: -

Metabolism

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

Excretion

Clearance: 4.650
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 1.750
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.490
Liver Injury II: Toxic
hERG Blockers: Toxic
Daphnia Maga: 5.370
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: Toxic
T. Pyriformis: 1.800
Rat (Acute): 2.010
Rat (Chronic Oral): 1.950
Fathead Minnow: 4.480
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 432.570
Hydration Free Energy: -7.020
Log(D) at pH=7.4: 3.850
Log(P): 4.57
Log S: -4.41
Log(Vapor Pressure): -7.73
Melting Point: 147.69
pKa Acid: 11.2
pKa Basic: 7.13

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Bifunctional dihydrofolate reductase-thymidylate synthase	O02604	DRTS_PLAVI	Plasmodium vivax	3	0.9509
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.9230
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	3	0.9223
Pheromone-binding protein ASP1	Q9U9J6	Q9U9J6_APIME	Apis mellifera	3	0.9186
cGMP-specific 3',5'-cyclic phosphodiesterase	O76074	PDE5A_HUMAN	Homo sapiens	3	0.9126
Putative HMP/thiamine-binding protein YkoF	O34911	YKOF_BACSU	Bacillus subtilis	3	0.9080
Na(+):neurotransmitter symporter (Snf family)	O67854	O67854_AQUAE	Aquifex aeolicus	3	0.9064
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8924
Cytochrome P450 2A6	P11509	CP2A6_HUMAN	Homo sapiens	3	0.8873
Pheromone-binding protein ASP1	Q9U9J6	Q9U9J6_APIME	Apis mellifera	3	0.8837
Acetylcholinesterase	P04058	ACES_TETCF	Tetronarce californica	3	0.8798
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.8703
Aurora kinase A	O14965	AURKA_HUMAN	Homo sapiens	3	0.8645
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.8592
Albumin	P02768	ALBU_HUMAN	Homo sapiens	3	0.8533
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8428
Succinate dehydrogenase flavoprotein subunit	P0AC41	SDHA_ECOLI	Escherichia coli	3	0.8374
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8362
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	2	0.8319
Enoyl-ACP reductase	Q9BH77	Q9BH77_PLAFA	Plasmodium falciparum	3	0.8315
Enoyl-ACP reductase	Q9BJJ9	Q9BJJ9_PLAFA	Plasmodium falciparum	3	0.8293
Tubulin alpha chain	D0VWZ0	D0VWZ0_SHEEP	Ovis aries	3	0.8244
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	3	0.8236
Biphenyl dioxygenase subunit alpha	P37333	BPHA_PARXL	Paraburkholderia xenovorans	3	0.8178
Calmodulin-1	P0DP29	CALM1_RAT	Rattus norvegicus	3	0.8175
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	O67060	ISPE_AQUAE	Aquifex aeolicus	3	0.8168
Bifunctional dihydrofolate reductase-thymidylate synthase	P13922	DRTS_PLAFK	Plasmodium falciparum	3	0.8142
Acetylcholinesterase	P04058	ACES_TETCF	Tetronarce californica	3	0.8142
Fatty acid-binding protein, intestinal	P12104	FABPI_HUMAN	Homo sapiens	3	0.8140
Enoyl-ACP reductase	Q9BJJ9	Q9BJJ9_PLAFA	Plasmodium falciparum	3	0.8125
Bifunctional dihydrofolate reductase-thymidylate synthase	A7UD81	A7UD81_PLAFA	Plasmodium falciparum	3	0.8101
Acetylcholinesterase	P22303	ACES_HUMAN	Homo sapiens	3	0.8091
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.8078
Bifunctional dihydrofolate reductase-thymidylate synthase	D9N170	D9N170_PLAFA	Plasmodium falciparum	3	0.8031
Bifunctional dihydrofolate reductase-thymidylate synthase	O02604	DRTS_PLAVI	Plasmodium vivax	3	0.8007
Bifunctional dihydrofolate reductase-thymidylate synthase	O02604	DRTS_PLAVI	Plasmodium vivax	3	0.7980
Serine/threonine-protein kinase 24	Q9Y6E0	STK24_HUMAN	Homo sapiens	3	0.7975
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.7967
Biphenyl-2,3-diol 1,2-dioxygenase	P17297	BPHC_PSES1	Pseudomonas sp	3	0.7936
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	3	0.7934
Epoxide hydrolase	Q41415	Q41415_SOLTU	Solanum tuberosum	3	0.7884
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	2	0.7866
Proto-oncogene tyrosine-protein kinase Src	P12931	SRC_HUMAN	Homo sapiens	3	0.7775
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7763
Pheromone-binding protein ASP1	Q9U9J6	Q9U9J6_APIME	Apis mellifera	3	0.7760
Biphenyl-2,3-diol 1,2-dioxygenase	P17297	BPHC_PSES1	Pseudomonas sp	3	0.7755
Probable esterase KAI2	Q9SZU7	KAI2_ARATH	Arabidopsis thaliana	3	0.7740
Enoyl-ACP reductase	Q9BJJ9	Q9BJJ9_PLAFA	Plasmodium falciparum	3	0.7688
2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase	P23970	MEND_BACSU	Bacillus subtilis	3	0.7682
Genome polyprotein	P26663	POLG_HCVBK	Hepatitis C virus genotype 1b	3	0.7653
N(2)-(2-carboxyethyl)arginine synthase	Q9LCV9	CEAS_STRCL	Streptomyces clavuligerus	3	0.7641
Cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase	Q46381	BPHB_COMTE	Comamonas testosteroni	3	0.7637
Beta-2 adrenergic receptor	P07550	ADRB2_HUMAN	Homo sapiens	2	0.7596
Nuclear receptor ROR-beta	P45446	RORB_RAT	Rattus norvegicus	2	0.7580
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7577
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7569
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7566
Class 10 plant pathogenesis-related protein 2B	Q9LLQ2	P102B_LUPLU	Lupinus luteus	2	0.7561
Protoporphyrinogen oxidase	P50336	PPOX_HUMAN	Homo sapiens	3	0.7558
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7558
NAD(P)H dehydrogenase [quinone] 1	P15559	NQO1_HUMAN	Homo sapiens	3	0.7533
Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial	P08559	ODPA_HUMAN	Homo sapiens	3	0.7527
2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase	P9WK11	MEND_MYCTU	Mycobacterium tuberculosis	3	0.7518
Orotidine 5'-phosphate decarboxylase	Q5L0U0	PYRF_GEOKA	Geobacillus kaustophilus	3	0.7501
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	2	0.7496
Pyruvate oxidase	P37063	POXB_LACPL	Lactiplantibacillus plantarum	3	0.7476
Exotoxin A	P11439	TOXA_PSEAE	Pseudomonas aeruginosa	3	0.7471
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7471
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7467
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7454
cGMP-dependent protein kinase 2	Q13237	KGP2_HUMAN	Homo sapiens	2	0.7445
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7440
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase	Q05603	COBT_SALTY	Salmonella typhimurium	2	0.7436
Benzoylformate decarboxylase	P20906	MDLC_PSEPU	Pseudomonas putida	3	0.7417
Biphenyl-2,3-diol 1,2-dioxygenase	P17297	BPHC_PSES1	Pseudomonas sp	3	0.7415
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	3	0.7414
Camphor 5-monooxygenase	P00183	CPXA_PSEPU	Pseudomonas putida	3	0.7410
Trichothecene 15-O-acetyltransferase TRI3	Q9C1B7	TRI3_FUSSP	Fusarium sporotrichioides	3	0.7403
Odorant binding protein ASP1	Q8WRW5	Q8WRW5_APIME	Apis mellifera	3	0.7398
Pyruvate dehydrogenase [ubiquinone]	P07003	POXB_ECOLI	Escherichia coli	3	0.7396
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7395
Trichodiene synthase	P13513	TRI5_FUSSP	Fusarium sporotrichioides	2	0.7393
Benzaldehyde lyase	Q9F4L3	Q9F4L3_PSEFL	Pseudomonas fluorescens	3	0.7389
4,4'-diapophytoene synthase	A9JQL9	CRTM_STAAU	Staphylococcus aureus	2	0.7371
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	2	0.7370
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.7352
Indole-3-pyruvate decarboxylase	P23234	DCIP_ENTCL	Enterobacter cloacae	3	0.7350
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7345
Protein mono-ADP-ribosyltransferase PARP3	Q9Y6F1	PARP3_HUMAN	Homo sapiens	3	0.7343
Catabolite activator protein	C3SQJ7	C3SQJ7_ECOLX	Escherichia coli	3	0.7340
Alpha-ketoglutarate-dependent dioxygenase FTO	Q9C0B1	FTO_HUMAN	Homo sapiens	3	0.7323
11-beta-hydroxysteroid dehydrogenase 1	P50172	DHI1_MOUSE	Mus musculus	3	0.7319
Pyruvate dehydrogenase E1 component	P0AFG8	ODP1_ECOLI	Escherichia coli	3	0.7316
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	3	0.7315
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7308
Transketolase 1	P23254	TKT1_YEAST	Saccharomyces cerevisiae	3	0.7302
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7301
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7298
Transketolase 1	P27302	TKT1_ECOLI	Escherichia coli	3	0.7293
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7288
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7282
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	3	0.7269
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7267
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7258
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7240
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	3	0.7239
Ephrin type-B receptor 4	P54760	EPHB4_HUMAN	Homo sapiens	3	0.7228
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7226
Phenylalanine-4-hydroxylase	P00439	PH4H_HUMAN	Homo sapiens	2	0.7224
2-phospho-L-lactate transferase	Q8PVT6	COFD_METMA	Methanosarcina mazei	2	0.7218
Glutamate receptor 2	P42262	GRIA2_HUMAN	Homo sapiens	2	0.7214
3'-5' exoribonuclease Rv2179c	P9WJ73	EXRBN_MYCTU	Mycobacterium tuberculosis	2	0.7214
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7213
cGMP-dependent protein kinase 1	P00516	KGP1_BOVIN	Bos taurus	3	0.7212
cAMP-dependent protein kinase catalytic subunit alpha	P17612	KAPCA_HUMAN	Homo sapiens	3	0.7204
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	2	0.7196
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	2	0.7189
Putative cytochrome P450	Q70AS3	Q70AS3_STRPE	Streptomyces peucetius	3	0.7181
Phytohormone-binding protein CSBP	A0A1S3THR8	PHBP_VIGRR	Vigna radiata var. radiata	3	0.7170
Cholesterol oxidase	P22637	CHOD_BREST	Brevibacterium sterolicum	3	0.7166
Genome polyprotein	P26663	POLG_HCVBK	Hepatitis C virus genotype 1b	3	0.7161
Cholinesterase	P06276	CHLE_HUMAN	Homo sapiens	2	0.7156
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	2	0.7149
Multifunctional 2-oxoglutarate metabolism enzyme	A0R2B1	KGD_MYCS2	Mycolicibacterium smegmatis155)	3	0.7148
Gag-Pol polyprotein	P12497	POL_HV1N5	Human immunodeficiency virus type 1 group M subtype B	3	0.7138
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	2	0.7134
transketolase	Q2SZA7	Q2SZA7_BURTA	Burkholderia thailandensis	3	0.7133
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	2	0.7127
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7110
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2	O88703	HCN2_MOUSE	Mus musculus	3	0.7095
Abscisic acid receptor PYL1	Q8VZS8	PYL1_ARATH	Arabidopsis thaliana	2	0.7087
D-amino-acid oxidase	P14920	OXDA_HUMAN	Homo sapiens	3	0.7084
3',5'-cyclic-AMP phosphodiesterase 4A	P27815	PDE4A_HUMAN	Homo sapiens	3	0.7082
Androgen receptor	P10275	ANDR_HUMAN	Homo sapiens	3	0.7073
Nucleoprotein	P33469	NCAP_CVHOC	Human coronavirus OC43	3	0.7072
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7066
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7066
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase	Q05603	COBT_SALTY	Salmonella typhimurium	2	0.7066
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	2	0.7051
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	2	0.7047
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7031
Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2	O95340	PAPS2_HUMAN	Homo sapiens	2	0.7025
Protoporphyrinogen oxidase	P50336	PPOX_HUMAN	Homo sapiens	3	0.7024
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	3	0.7021
Protein S100-A4	P26447	S10A4_HUMAN	Homo sapiens	2	0.7011
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	2	0.7005
Gag-Pol polyprotein	P03367	POL_HV1BR	Human immunodeficiency virus type 1 group M subtype B	3	0.7003
Terminal oxygenase component of carbazole	Q84II6	Q84II6_JANS3	Janthinobacterium sp	3	0.7000

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