Tubakialactone C

Details

• Internal ID: ffc9efe5-063f-48f1-9656-a6a74e873da3
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (4S)-4,8-dihydroxy-6-methoxy-4-methyl-3-methylideneisochromen-1-one
• InChI: InChI=1S/C12H12O5/c1-6-12(2,15)8-4-7(16-3)5-9(13)10(8)11(14)17-6/h4-5,13,15H,1H2,2-3H3/t12-/m1/s1
• InChI Key: UAXBDVNUMIDGTI-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₅
• Molecular Weight: 236.22 g/mol
• Exact Mass: 236.06847348 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.29
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (4S)-4,8-dihydroxy-6-methoxy-4-methyl-3-methylideneisochromen-1-one
• RefChem:192425
• CHEBI:217553

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9709	97.09%
Caco-2	-	0.6542	65.42%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6595	65.95%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8293	82.93%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9312	93.12%
P-glycoprotein inhibitior	-	0.9077	90.77%
P-glycoprotein substrate	-	0.9677	96.77%
CYP3A4 substrate	+	0.5296	52.96%
CYP2C9 substrate	-	0.5796	57.96%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	+	0.5490	54.90%
CYP2C9 inhibition	-	0.8316	83.16%
CYP2C19 inhibition	+	0.6384	63.84%
CYP2D6 inhibition	-	0.8416	84.16%
CYP1A2 inhibition	-	0.6327	63.27%
CYP2C8 inhibition	-	0.7648	76.48%
CYP inhibitory promiscuity	+	0.5611	56.11%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9618	96.18%
Carcinogenicity (trinary)	Non-required	0.5105	51.05%
Eye corrosion	-	0.9731	97.31%
Eye irritation	+	0.7445	74.45%
Skin irritation	-	0.6153	61.53%
Skin corrosion	-	0.9365	93.65%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8917	89.17%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5192	51.92%
skin sensitisation	-	0.7428	74.28%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.7115	71.15%
Acute Oral Toxicity (c)	III	0.4783	47.83%
Estrogen receptor binding	+	0.5521	55.21%
Androgen receptor binding	+	0.5432	54.32%
Thyroid receptor binding	-	0.5321	53.21%
Glucocorticoid receptor binding	-	0.5596	55.96%
Aromatase binding	+	0.6760	67.60%
PPAR gamma	+	0.7261	72.61%
Honey bee toxicity	-	0.9034	90.34%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9742	97.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.59%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.77%	94.45%
CHEMBL4208	P20618	Proteasome component C5	91.65%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.07%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.52%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.52%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.77%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.35%	94.00%
CHEMBL2581	P07339	Cathepsin D	87.00%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.14%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.86%	96.09%
CHEMBL2535	P11166	Glucose transporter	80.88%	98.75%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.47%	80.00%
CHEMBL3401	O75469	Pregnane X receptor	80.40%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.15%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591205
• LOTUS: LTS0062917
• wikiData: Q105269117