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Desmethylaltenusin

Family: Fungi - Pleosporineae
Kingdom: Fungi
Class: Phenolic

Canonical Smiles	Oc1cc(O)c(c(c1)c1cc(O)c(cc1C)O)C(=O)O
InChI	InChI=1S/C14H12O6/c1-6-2-10(16)11(17)5-8(6)9-3-7(15)4-12(18)13(9)14(19)20/h2-5,15-18H,1H3,(H,19,20)
InChIKey	LACFACJZTLCIGY-UHFFFAOYSA-N
Formula	C₁₄H₁₂O₆
HBA	5
HBD	5
MW	276.24
Rotatable Bonds	2
TPSA	118.22
LogP	2.18
Number Rings	2
Number Aromatic Rings	2
Heavy Atom Count	20
Formal Charge	0
Fraction CSP3	0.07
Exact Mass	276.06
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Alternaria species	Pleosporineae	Fungi	5598

Showing of synonyms

Aly AH, Edrada-Ebel R, et al. (2008). Cytotoxic metabolites from the fungal endophyte Alternaria sp. and their subsequent detection in its host plant Polygonum senegalense. Journal of Natural Products,2008,71(6),972-980. [View] [PubMed]

Pubchem: 24900160

Zinc: ZINC000039559715

Nmrshiftdb2: 80005810

Chembl: CHEMBL483532

Bindingdb: 50479263

No compound-protein relationship available.

SMILES: c1ccccc1-c2ccccc2

Level: 1

Mol. Weight: 276.24 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 276.24 g/mol

Cytotoxic

Kinase inhibitory

Absorption

Caco-2 (logPapp): -5.62
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -5.36
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -4.37

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.21
Plasma Protein Binding: 55.06
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: 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: 8.64
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Safe
Bioconcentration Factor: 0.53
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 1.07
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.09
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: 6.33
Rat (Acute): 1.78
Rat (Chronic Oral): 3.54
Fathead Minnow: 3.63
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 487.17
Hydration Free Energy: -5.84
Log(D) at pH=7.4: 0.48
Log(P): 2.85
Log S: -2.2
Log(Vapor Pressure): -10.44
Melting Point: 338.33
pKa Acid: 5.47
pKa Basic: 6.57

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8656
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8656
HTH-type transcriptional regulator QacR	P0A0N4	QACR_STAAU	Staphylococcus aureus	3	0.8580
HTH-type transcriptional regulator QacR	P0A0N4	QACR_STAAU	Staphylococcus aureus	3	0.8580
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.8539
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.8539
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8417
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8417
Bromodomain testis-specific protein	Q58F21	BRDT_HUMAN	Homo sapiens	3	0.8394
Bromodomain testis-specific protein	Q58F21	BRDT_HUMAN	Homo sapiens	3	0.8394
Vanillate porin OpdK	Q9HUR5	Q9HUR5_PSEAE	Pseudomonas aeruginosa	3	0.8380
Vanillate porin OpdK	Q9HUR5	Q9HUR5_PSEAE	Pseudomonas aeruginosa	3	0.8380
NAD(P)H dehydrogenase [quinone] 1	P15559	NQO1_HUMAN	Homo sapiens	4	0.8341
NAD(P)H dehydrogenase [quinone] 1	P15559	NQO1_HUMAN	Homo sapiens	4	0.8341
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8318
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8318
Chitinase	Q54276	Q54276_SERMA	Serratia marcescens	3	0.8313
Chitinase	Q54276	Q54276_SERMA	Serratia marcescens	3	0.8313
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.8213
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.8213
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8211
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8211
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.8190
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.8190
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.8183
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.8183
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8017
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8017
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7939
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7939
Angiotensin-converting enzyme 2	Q9BYF1	ACE2_HUMAN	Homo sapiens	3	0.7924
Angiotensin-converting enzyme 2	Q9BYF1	ACE2_HUMAN	Homo sapiens	3	0.7924
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.7891
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.7891
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7830
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7830
Proliferating cell nuclear antigen	P12004	PCNA_HUMAN	Homo sapiens	3	0.7808
Proliferating cell nuclear antigen	P12004	PCNA_HUMAN	Homo sapiens	3	0.7808
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7727
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7727
Serine/threonine-protein kinase 24	Q9Y6E0	STK24_HUMAN	Homo sapiens	3	0.7724
Serine/threonine-protein kinase 24	Q9Y6E0	STK24_HUMAN	Homo sapiens	3	0.7724
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	3	0.7707
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	3	0.7707
Glucose-1-phosphate thymidylyltransferase	Q9HU22	Q9HU22_PSEAE	Pseudomonas aeruginosa	4	0.7697
Glucose-1-phosphate thymidylyltransferase	Q9HU22	Q9HU22_PSEAE	Pseudomonas aeruginosa	4	0.7697
Dipeptidyl peptidase 4	P27487	DPP4_HUMAN	Homo sapiens	3	0.7614
Dipeptidyl peptidase 4	P27487	DPP4_HUMAN	Homo sapiens	3	0.7614
Ras-related protein Ral-B	P11234	RALB_HUMAN	Homo sapiens	3	0.7586
Ras-related protein Ral-B	P11234	RALB_HUMAN	Homo sapiens	3	0.7586
cGMP-dependent 3',5'-cyclic phosphodiesterase	O00408	PDE2A_HUMAN	Homo sapiens	3	0.7568
cGMP-dependent 3',5'-cyclic phosphodiesterase	O00408	PDE2A_HUMAN	Homo sapiens	3	0.7568
Purine nucleoside phosphorylase DeoD-type	P0ABP8	DEOD_ECOLI	Escherichia coli	3	0.7476
Purine nucleoside phosphorylase DeoD-type	P0ABP8	DEOD_ECOLI	Escherichia coli	3	0.7476
Cyclin-dependent kinase 9	P50750	CDK9_HUMAN	Homo sapiens	3	0.7398
Cyclin-dependent kinase 9	P50750	CDK9_HUMAN	Homo sapiens	3	0.7398
Prostaglandin G/H synthase 1	P05979	PGH1_SHEEP	Ovis aries	3	0.7370
Prostaglandin G/H synthase 1	P05979	PGH1_SHEEP	Ovis aries	3	0.7370
Albumin	P02768	ALBU_HUMAN	Homo sapiens	3	0.7318
Albumin	P02768	ALBU_HUMAN	Homo sapiens	3	0.7318
Tyrosine-protein kinase JAK3	P52333	JAK3_HUMAN	Homo sapiens	3	0.7259
Tyrosine-protein kinase JAK3	P52333	JAK3_HUMAN	Homo sapiens	3	0.7259
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	3	0.7210
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	3	0.7210
Three-prime repair exonuclease 1	Q91XB0	TREX1_MOUSE	Mus musculus	3	0.7199
Three-prime repair exonuclease 1	Q91XB0	TREX1_MOUSE	Mus musculus	3	0.7199
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7155
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7155
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7103
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7103
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.7095
Steroid Delta-isomerase	P00947	SDIS_COMTE	Comamonas testosteroni	3	0.7095
UDP-galactopyranose mutase	Q48485	GLF1_KLEPN	Klebsiella pneumoniae	3	0.7072
UDP-galactopyranose mutase	Q48485	GLF1_KLEPN	Klebsiella pneumoniae	3	0.7072

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