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Metaraminol

Family: Plantae - Myrtaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Monoterpene

Canonical Smiles	C[C@@H]([C@@H](c1cccc(c1)O)O)N
InChI	InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1
InChIKey	WXFIGDLSSYIKKV-RCOVLWMOSA-N
Formula	C₉H₁₃NO₂
HBA	3
HBD	3
MW	167.21
Rotatable Bonds	2
TPSA	66.48
LogP	0.77
Number Rings	1
Number Aromatic Rings	1
Heavy Atom Count	12
Formal Charge	0
Fraction CSP3	0.33
Exact Mass	167.09
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Morella salicifolia	Myrtaceae	Plantae	385014

Showing of synonyms

Meniso BG, Boru AD, et al. (2019). Phytochemical investigation and evaluation of antimirobial activities of stem bark of Morella salicifolia. Bull. Chem. Soc. Ethiop. 2019, 33(2), 293-306. [View]

Pubchem: 5906

Cas: 54-49-9

Zinc: ZINC000000001695

Kegg Ligand: C07146

Chebi: 6794

Chembl: CHEMBL1201319

Comptox: DTXSID8023268

Drugbank: DB00610

Bindingdb: 50239972

CPRiL: 16874

SMILES: c1ccccc1

Level: 0

Mol. Weight: 167.21 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.22
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.22
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.51

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.3
Plasma Protein Binding: 38.39
Steady State Volume of Distribution: -

Metabolism

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

Excretion

Clearance: 8.7
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: -0.08
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.62
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 3.23
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: Safe
T. Pyriformis: 0.33
Rat (Acute): 2.6
Rat (Chronic Oral): 2.62
Fathead Minnow: 3.39
Respiratory Disease: Toxic
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 293.57
Hydration Free Energy: -11.5
Log(D) at pH=7.4: -0.05
Log(P): 0.04
Log S: -0.59
Log(Vapor Pressure): -5.0
Melting Point: 138.5
pKa Acid: 9.4
pKa Basic: 8.43

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.9440
Proline iminopeptidase	O32449	PIP_SERMA	Serratia marcescens	3	0.9382
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.9231
Proline iminopeptidase	O32449	PIP_SERMA	Serratia marcescens	3	0.9209
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.9202
Proline iminopeptidase	O32449	PIP_SERMA	Serratia marcescens	3	0.9184
cAMP-dependent protein kinase catalytic subunit alpha	P05132	KAPCA_MOUSE	Mus musculus	3	0.9178
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.9080
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.9074
Kinesin-like protein KIF11	P52732	KIF11_HUMAN	Homo sapiens	3	0.8921
Gag-Pol polyprotein	P03367	POL_HV1BR	Human immunodeficiency virus type 1 group M subtype B	3	0.8877
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.8827
Lethal factor	P15917	LEF_BACAN	Bacillus anthracis	3	0.8777
Kinesin-like protein KIF11	P52732	KIF11_HUMAN	Homo sapiens	3	0.8737
Kinesin-like protein KIF11	P52732	KIF11_HUMAN	Homo sapiens	3	0.8679
Beta-galactoside-specific lectin 1	P81446	ML1_VISAL	Viscum album	3	0.8665
Glutamate receptor 2	P19491	GRIA2_RAT	Rattus norvegicus	3	0.8645
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	3	0.8623
Pteridine reductase 1	Q01782	PTR1_LEIMA	Leishmania major	3	0.8565
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	3	0.8534
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8532
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase	P0AF12	MTNN_ECOLI	Escherichia coli	3	0.8524
Lactoperoxidase	A0A452E9Y6	PERL_CAPHI	Capra hircus	3	0.8519
Fibroblast growth factor receptor 2	P21802	FGFR2_HUMAN	Homo sapiens	3	0.8503
Chloramphenicol 3-O phosphotransferase	Q56148	CPT_STRVP	Streptomyces venezuelae	3	0.8501
Purine nucleoside phosphorylase DeoD-type	P0ABP9	DEOD_ECO57	Escherichia coli O157:H7	3	0.8490
Thermolysin	P00800	THER_BACTH	Bacillus thermoproteolyticus	3	0.8487
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.8464
Chloramphenicol 3-O phosphotransferase	Q56148	CPT_STRVP	Streptomyces venezuelae	3	0.8430
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.8364
Acetylcholinesterase	P04058	ACES_TETCF	Tetronarce californica	3	0.8349
Macrophage metalloelastase	P39900	MMP12_HUMAN	Homo sapiens	3	0.8345
Lactoperoxidase	P80025	PERL_BOVIN	Bos taurus	3	0.8328
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	3	0.8318
Seed lectin subunit I	P05045	LEC1_VIGUC	Vigna unguiculata subsp. cylindrica	3	0.8314
ADP compounds hydrolase NudE	P45799	NUDE_ECOLI	Escherichia coli	3	0.8311
Ephrin type-B receptor 2	P54763	EPHB2_MOUSE	Mus musculus	3	0.8303
Coagulation factor X	P00742	FA10_HUMAN	Homo sapiens	3	0.8254
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.8227
Fibroblast growth factor receptor 2	P21802	FGFR2_HUMAN	Homo sapiens	3	0.8224
Thiamine pyrophosphokinase	P35202	THI80_YEAST	Saccharomyces cerevisiae	3	0.8155
Serine/threonine-protein kinase SKY1	Q03656	SKY1_YEAST	Saccharomyces cerevisiae	3	0.8137
Soluble cytochrome b562	P0ABE7	C562_ECOLX	Escherichia coli	3	0.8109
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.8097
Biotin carboxylase	P43873	ACCC_HAEIN	Haemophilus influenzae	3	0.8087
Mitogen-activated protein kinase kinase kinase 5	Q99683	M3K5_HUMAN	Homo sapiens	3	0.8061
MAP kinase-activated protein kinase 2	P49137	MAPK2_HUMAN	Homo sapiens	3	0.8056
Thermolysin	P00800	THER_BACTH	Bacillus thermoproteolyticus	3	0.8056
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.8029
Norsolorinic acid synthase	Q12053	AFLC_ASPPU	Aspergillus parasiticus	3	0.8000
Myosin heavy chain kinase A	P42527	MHCKA_DICDI	Dictyostelium discoideum	3	0.7997
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.7977
Biotin carboxylase	P24182	ACCC_ECOLI	Escherichia coli	3	0.7957
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7956
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	3	0.7951
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.7922
Proton-gated ion channel	Q7NDN8	GLIC_GLOVI	Gloeobacter violaceus	3	0.7905
L-lactate dehydrogenase A chain	P04642	LDHA_RAT	Rattus norvegicus	3	0.7904
Lactose operon repressor	P03023	LACI_ECOLI	Escherichia coli	3	0.7844
histone deacetylase	A5H660	A5H660_SCHMA	Schistosoma mansoni	3	0.7815
7,8-dihydroneopterin aldolase	J7VEZ6	J7VEZ6_BACCE	Bacillus cereus BAG3X2-1	3	0.7810
LIM domain kinase 1	P53667	LIMK1_HUMAN	Homo sapiens	3	0.7798
Putative S-adenosyl-L-methionine-dependent methyltransferase ML2640	Q9CCZ4	Y2640_MYCLE	Mycobacterium leprae	3	0.7706
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7652
RIO-type serine/threonine-protein kinase Rio1	O28471	RIO1_ARCFU	Archaeoglobus fulgidus	3	0.7626
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7614
Protein kinase C iota type	Q62074	KPCI_MOUSE	Mus musculus	3	0.7612
NAD-dependent protein deacetylase	Q9WYW0	NPD_THEMA	Thermotoga maritima	3	0.7587
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7545
Alpha/beta hydrolase fold protein	D2J2T6	D2J2T6_9RHIZ	Ochrobactrum sp. T63	3	0.7532
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7508
Peroxidase C1A	P00433	PER1A_ARMRU	Armoracia rusticana	3	0.7499
16S rRNA (guanine(1405)-N(7))-methyltransferase	Q763K9	Q763K9_ECOLX	Escherichia coli	3	0.7477
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	2	0.7469
RNA-dependent RNA polymerase	Q6A562	Q6A562_9VIRU	Thosea asigna virus	2	0.7437
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7422
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.7389
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7388
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7379
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7377
cGMP-dependent protein kinase 1	P00516	KGP1_BOVIN	Bos taurus	3	0.7376
Dihydropteroate synthase	Q81VW8	Q81VW8_BACAN	Bacillus anthracis	3	0.7375
Histidinol dehydrogenase	P06988	HISX_ECOLI	Escherichia coli	3	0.7373
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	3	0.7373
N-acetyltransferase domain-containing protein	Q9HV14	Q9HV14_PSEAE	Pseudomonas aeruginosa	2	0.7357
Polyamine aminopropyltransferase	Q5SK28	SPEE_THET8	Thermus thermophilus	3	0.7355
Nitric oxide synthase 1	P29476	NOS1_RAT	Rattus norvegicus	2	0.7355
Beta-galactoside alpha-2,6-sialyltransferase 1	P15907	SIAT1_HUMAN	Homo sapiens	3	0.7353
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7348
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7340
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase	Q05603	COBT_SALTY	Salmonella typhimurium	2	0.7324
Pancreatic alpha-amylase	P04746	AMYP_HUMAN	Homo sapiens	2	0.7324
Glutamate receptor ionotropic, kainate 1	P22756	GRIK1_RAT	Rattus norvegicus	2	0.7323
Beta-lactamase	Q9L5C8	Q9L5C8_ECOLX	Escherichia coli	3	0.7318
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7314
Serine/threonine-protein kinase toxin HipA	P23874	HIPA_ECOLI	Escherichia coli	3	0.7308
Protein mono-ADP-ribosyltransferase PARP14	Q460N5	PAR14_HUMAN	Homo sapiens	3	0.7304
Uncharacterized protein	Q3F0V8	Q3F0V8_BACTI	Bacillus thuringiensis serovar israelensis ATCC 35646	3	0.7299
Purine nucleoside phosphorylase	P00491	PNPH_HUMAN	Homo sapiens	3	0.7298
Trichothecene 15-O-acetyltransferase TRI3	Q9C1B7	TRI3_FUSSP	Fusarium sporotrichioides	3	0.7292
Class 10 plant pathogenesis-related protein 2B	Q9LLQ2	P102B_LUPLU	Lupinus luteus	2	0.7288
tyrosine--tRNA ligase	Q4QFJ7	Q4QFJ7_LEIMA	Leishmania major	3	0.7287
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7282
Archaeal actin homolog	Q9HKL4	ACTH_THEAC	Thermoplasma acidophilum	2	0.7269
Phenylalanine-4-hydroxylase	P00439	PH4H_HUMAN	Homo sapiens	2	0.7268
Tryptophan synthase alpha chain	P00929	TRPA_SALTY	Salmonella typhimurium	3	0.7262
Nitric oxide synthase 1	P29476	NOS1_RAT	Rattus norvegicus	3	0.7247
Thermolysin	P00800	THER_BACTH	Bacillus thermoproteolyticus	2	0.7236
Purine nucleoside phosphorylase DeoD-type	P0ABP9	DEOD_ECO57	Escherichia coli O157:H7	3	0.7222
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7221
Tetracycline repressor protein class H	P51561	TETR8_PASMD	Pasteurella multocida	2	0.7219
Purine nucleoside phosphorylase DeoD-type	P0ABP8	DEOD_ECOLI	Escherichia coli	3	0.7210
Uridine phosphorylase	Q5SID9	Q5SID9_THET8	Thermus thermophilus	3	0.7209
Nuclear receptor subfamily 4immunitygroup A member 1	P22736	NR4A1_HUMAN	Homo sapiens	2	0.7202
4-hydroxyphenylacetate 3-monooxygenase, reductase component	Q5SJP7	HPAC_THET8	Thermus thermophilus	3	0.7193
Poly [ADP-ribose] polymerase 1	P09874	PARP1_HUMAN	Homo sapiens	3	0.7192
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7190
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	2	0.7180
DNA (cytosine-5)-methyltransferase 3A	O88508	DNM3A_MOUSE	Mus musculus	3	0.7159
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	2	0.7151
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7148
Tannase	B3Y018	B3Y018_LACPN	Lactiplantibacillus plantarum	3	0.7138
Cytosine-specific methyltransferase	Q8EVR5	Q8EVR5_MYCPE	Mycoplasma penetrans	3	0.7131
Methyltransferase type 12	Q88JU2	Q88JU2_PSEPK	Pseudomonas putida	3	0.7130
PTS system glucose-specific EIIA component	P69783	PTGA_ECOLI	Escherichia coli	3	0.7127
Tannase	B3Y018	B3Y018_LACPN	Lactiplantibacillus plantarum	3	0.7127
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	3	0.7122
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase	Q05603	COBT_SALTY	Salmonella typhimurium	3	0.7122
Phenylalanine-4-hydroxylase	P00439	PH4H_HUMAN	Homo sapiens	3	0.7119
Ceramide transfer protein	Q9Y5P4	CERT_HUMAN	Homo sapiens	2	0.7107
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	3	0.7106
N-alpha-acetyltransferase 50	Q9GZZ1	NAA50_HUMAN	Homo sapiens	3	0.7106
4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl glucoside beta-D-glucosidase 1, chloroplastic	P49235	HGGL1_MAIZE	Zea mays	2	0.7106
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7106
Transitional endoplasmic reticulum ATPase	P55072	TERA_HUMAN	Homo sapiens	3	0.7105
Purine nucleoside phosphorylase	P50389	PNPH_SACS2	Saccharolobus solfataricus	3	0.7099
Uridine phosphorylase	P0A1F6	UDP_SALTY	Salmonella typhimurium	3	0.7098
Albumin	P02768	ALBU_HUMAN	Homo sapiens	2	0.7096
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.7083
Ribosomal RNA small subunit methyltransferase Nep1	Q57977	NEP1_METJA	Methanocaldococcus jannaschii	3	0.7082
Stromelysin-1	P08254	MMP3_HUMAN	Homo sapiens	2	0.7072
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	2	0.7068
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7045
Carbonic anhydrase 1	P00915	CAH1_HUMAN	Homo sapiens	2	0.7037
Transitional endoplasmic reticulum ATPase	Q01853	TERA_MOUSE	Mus musculus	3	0.7033
Hypoxanthine-guanine phosphoribosyltransferase	P00492	HPRT_HUMAN	Homo sapiens	3	0.7033
Laminarinase	Q9WXN1	Q9WXN1_THEMA	Thermotoga maritima	3	0.7029
Vitamin D-binding protein	P02774	VTDB_HUMAN	Homo sapiens	2	0.7027
Beta-glucosidase 1A	Q25BW5	BGL1A_PHACH	Phanerodontia chrysosporium	3	0.7026
Purine nucleoside phosphorylase	P00491	PNPH_HUMAN	Homo sapiens	3	0.7025
UDP-galactopyranose mutase	Q48485	GLF1_KLEPN	Klebsiella pneumoniae	3	0.7023
43.2 kDa salivary protein	Q5WPU9	Q5WPU9_LUTLO	Lutzomyia longipalpis	3	0.7016
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7011
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7011

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