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Pentalongin

Family: Plantae - Rubiaceae
Kingdom: Plantae
Class: Quinone

Canonical Smiles	O=C1C2=C(COC=C2)C(=O)c2c1cccc2
InChI	InChI=1S/C13H8O3/c14-12-8-3-1-2-4-9(8)13(15)11-7-16-6-5-10(11)12/h1-6H,7H2
InChIKey	ODADCRFMCATOSN-UHFFFAOYSA-N
Formula	C₁₃H₈O₃
HBA	3
HBD	0
MW	212.2
Rotatable Bonds	0
TPSA	43.37
LogP	1.91
Number Rings	3
Number Aromatic Rings	1
Heavy Atom Count	16
Formal Charge	0
Fraction CSP3	0.08
Exact Mass	212.05
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Pentas longiflora	Rubiaceae	Plantae	387060

Showing of synonyms

El-Hady S, Bukuru J, et al. (2002). New pyranonaphthoquinone and pyranonaphthohydroquinone from the roots of Pentas longiflora. Journal of Natural Products,2002,65(9),1377-1379. [View] [PubMed]

Pubchem: 10262591

Cas: 106261-83-0

Zinc: ZINC000014612354

Nmrshiftdb2: 70041910

Comptox: DTXSID20437516

No compound-protein relationship available.

SMILES: c1cccc(c12)C(=O)C3=C(C2=O)C=COC3

Level: 0

Mol. Weight: 212.2 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.36
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.370
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.59

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 1.190
Plasma Protein Binding: 40.13
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: 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: 5.340
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Safe
Bioconcentration Factor: 0.630
Biodegradation: Safe
Carcinogenesis: Toxic
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 1.130
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 3.600
Micronucleos: Safe
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: 4.160
Rat (Acute): 3.030
Rat (Chronic Oral): 2.430
Fathead Minnow: 4.320
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: 356.710
Hydration Free Energy: -6.970
Log(D) at pH=7.4: 1.770
Log(P): 2.33
Log S: -3.32
Log(Vapor Pressure): -5.5
Melting Point: 190.27
pKa Acid: 5.82
pKa Basic: 3.59

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	3	0.7762
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	3	0.7762
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	2	0.7660
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	2	0.7660
Pancreatic alpha-amylase	P04746	AMYP_HUMAN	Homo sapiens	2	0.7619
Pancreatic alpha-amylase	P04746	AMYP_HUMAN	Homo sapiens	2	0.7619
IAG-nucleoside hydrolase	Q9GPQ4	Q9GPQ4_TRYVI	Trypanosoma vivax	3	0.7576
IAG-nucleoside hydrolase	Q9GPQ4	Q9GPQ4_TRYVI	Trypanosoma vivax	3	0.7576
Tryptophan synthase alpha chain	P00929	TRPA_SALTY	Salmonella typhimurium	3	0.7552
Tryptophan synthase alpha chain	P00929	TRPA_SALTY	Salmonella typhimurium	3	0.7552
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	2	0.7492
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	2	0.7492
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial	Q8N5Z0	AADAT_HUMAN	Homo sapiens	2	0.7419
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial	Q8N5Z0	AADAT_HUMAN	Homo sapiens	2	0.7419
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	2	0.7396
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	2	0.7396
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	2	0.7317
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	2	0.7317
cGMP-dependent protein kinase 2	Q13237	KGP2_HUMAN	Homo sapiens	2	0.7316
cGMP-dependent protein kinase 2	Q13237	KGP2_HUMAN	Homo sapiens	2	0.7316
Poly [ADP-ribose] polymerase 1	P09874	PARP1_HUMAN	Homo sapiens	2	0.7225
Poly [ADP-ribose] polymerase 1	P09874	PARP1_HUMAN	Homo sapiens	2	0.7225
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	2	0.7190
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	2	0.7190
Bifunctional epoxide hydrolase 2	P34913	HYES_HUMAN	Homo sapiens	2	0.7163
Bifunctional epoxide hydrolase 2	P34913	HYES_HUMAN	Homo sapiens	2	0.7163
Methionine aminopeptidase	P0AE18	MAP1_ECOLI	Escherichia coli	2	0.7096
Methionine aminopeptidase	P0AE18	MAP1_ECOLI	Escherichia coli	2	0.7096
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	2	0.7063
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	2	0.7063
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	2	0.7047
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	2	0.7047
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	2	0.7037
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	2	0.7037
Fibroblast growth factor receptor 2	P21802	FGFR2_HUMAN	Homo sapiens	2	0.7010
Fibroblast growth factor receptor 2	P21802	FGFR2_HUMAN	Homo sapiens	2	0.7010
Poly [ADP-ribose] polymerase 1	P09874	PARP1_HUMAN	Homo sapiens	2	0.7000
Poly [ADP-ribose] polymerase 1	P09874	PARP1_HUMAN	Homo sapiens	2	0.7000

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