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Altersolanol J

Family: Fungi - Phaeosphaeriaceae
Kingdom: Fungi
Class: Polyketide

Canonical Smiles	COc1cc(O)c2c(c1)C(=O)[C@@H]1[C@@H]([C@H]2O)C[C@H]([C@@](C1)(C)O)O
InChI	InChI=1S/C16H20O6/c1-16(21)6-10-8(5-12(16)18)15(20)13-9(14(10)19)3-7(22-2)4-11(13)17/h3-4,8,10,12,15,17-18,20-21H,5-6H2,1-2H3/t8-,10-,12+,15+,16-/m0/s1
InChIKey	QJPIXVDUWUJAIT-YLHGYNODSA-N
Formula	C₁₆H₂₀O₆
HBA	6
HBD	4
MW	308.33
Rotatable Bonds	1
TPSA	107.22
LogP	0.77
Number Rings	3
Number Aromatic Rings	1
Heavy Atom Count	22
Formal Charge	0
Fraction CSP3	0.56
Exact Mass	308.13
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Ampelomyces species	Phaeosphaeriaceae	Fungi	50729

Showing of synonyms

Aly AH, Edrada-Ebel R, et al. (2008). Bioactive metabolites from the endophytic fungus Ampelomyces sp. isolated from the medicinal plant Urospermum picroides. Phytochemistry,2008,69(8),1716-1725. [View] [PubMed]

Pubchem: 10913856

Cas: 443999-24-4

Zinc: ZINC000014417566

Nmrshiftdb2: 70000555

Chembl: CHEMBL449194

No compound-protein relationship available.

SMILES: c1cccc(c12)CC3C(C2=O)CCCC3

Level: 0

Mol. Weight: 308.33 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.21
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -5.010
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -1.69

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.610
Plasma Protein Binding: 57.28
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: 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: Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 9.290
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -0.460
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.340
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.320
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: 0.070
Rat (Acute): 3.190
Rat (Chronic Oral): 3.010
Fathead Minnow: 3.970
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: 416.580
Hydration Free Energy: -12.240
Log(D) at pH=7.4: 0.480
Log(P): 0.25
Log S: -2.41
Log(Vapor Pressure): -7.25
Melting Point: 184.74
pKa Acid: 6.02
pKa Basic: 5.68

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.9148
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.9148
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.9137
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.9137
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8981
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8981
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8963
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8963
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8914
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8914
MAP kinase-activated protein kinase 2	P49137	MAPK2_HUMAN	Homo sapiens	3	0.8676
MAP kinase-activated protein kinase 2	P49137	MAPK2_HUMAN	Homo sapiens	3	0.8676
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	3	0.8634
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	3	0.8634
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8402
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8402
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8374
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8374
Serine/threonine-protein kinase SKY1	Q03656	SKY1_YEAST	Saccharomyces cerevisiae	3	0.8333
Serine/threonine-protein kinase SKY1	Q03656	SKY1_YEAST	Saccharomyces cerevisiae	3	0.8333
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8258
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.8258
Rifampin ADP-ribosyl transferase	A0QRS5	A0QRS5_MYCS2	Mycolicibacterium smegmatis155)	4	0.8087
Rifampin ADP-ribosyl transferase	A0QRS5	A0QRS5_MYCS2	Mycolicibacterium smegmatis155)	4	0.8087
Protein mono-ADP-ribosyltransferase PARP3	Q9Y6F1	PARP3_HUMAN	Homo sapiens	3	0.8020
Protein mono-ADP-ribosyltransferase PARP3	Q9Y6F1	PARP3_HUMAN	Homo sapiens	3	0.8020
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7921
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7921
Flavin-dependent monooxygenase	Q93L51	TETX_BACT4	Bacteroides thetaiotaomicron	3	0.7763
Flavin-dependent monooxygenase	Q93L51	TETX_BACT4	Bacteroides thetaiotaomicron	3	0.7763
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.7657
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.7657
Methionine aminopeptidase 2	P50579	MAP2_HUMAN	Homo sapiens	3	0.7591
Methionine aminopeptidase 2	P50579	MAP2_HUMAN	Homo sapiens	3	0.7591
Protein mono-ADP-ribosyltransferase PARP14	Q460N5	PAR14_HUMAN	Homo sapiens	3	0.7575
Protein mono-ADP-ribosyltransferase PARP14	Q460N5	PAR14_HUMAN	Homo sapiens	3	0.7575
S-adenosylmethionine decarboxylase proenzyme	P17707	DCAM_HUMAN	Homo sapiens	3	0.7531
S-adenosylmethionine decarboxylase proenzyme	P17707	DCAM_HUMAN	Homo sapiens	3	0.7531
Nuclear receptor subfamily 1 group I member 2	O75469	NR1I2_HUMAN	Homo sapiens	3	0.7398
Nuclear receptor subfamily 1 group I member 2	O75469	NR1I2_HUMAN	Homo sapiens	3	0.7398
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7360
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7360
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7299
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7299
Lactoperoxidase	P80025	PERL_BOVIN	Bos taurus	3	0.7260
Lactoperoxidase	P80025	PERL_BOVIN	Bos taurus	3	0.7260
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7250
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7250
GTP 3',8-cyclase	P69848	MOAA_STAA8	Staphylococcus aureus	3	0.7232
GTP 3',8-cyclase	P69848	MOAA_STAA8	Staphylococcus aureus	3	0.7232
GMP synthase [glutamine-hydrolyzing]	Q8IJR9	Q8IJR9_PLAF7	Plasmodium falciparum	4	0.7230
GMP synthase [glutamine-hydrolyzing]	Q8IJR9	Q8IJR9_PLAF7	Plasmodium falciparum	4	0.7230
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial	Q8N5Z0	AADAT_HUMAN	Homo sapiens	2	0.7205
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial	Q8N5Z0	AADAT_HUMAN	Homo sapiens	2	0.7205
Tetracycline repressor protein class H	P51561	TETR8_PASMD	Pasteurella multocida	3	0.7144
Tetracycline repressor protein class H	P51561	TETR8_PASMD	Pasteurella multocida	3	0.7144
Bifunctional epoxide hydrolase 2	P34913	HYES_HUMAN	Homo sapiens	2	0.7137
Bifunctional epoxide hydrolase 2	P34913	HYES_HUMAN	Homo sapiens	2	0.7137
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	3	0.7105
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	3	0.7105
Protein mono-ADP-ribosyltransferase PARP10	Q53GL7	PAR10_HUMAN	Homo sapiens	3	0.7015
Protein mono-ADP-ribosyltransferase PARP10	Q53GL7	PAR10_HUMAN	Homo sapiens	3	0.7015

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