Cralactone B

Details

• Internal ID: 04eb1afe-4f5c-4d76-8d44-3ad875fa29fb
• Taxonomy: Phenylpropanoids and polyketides > 3,4-dihydrocoumarins
• IUPAC Name: (3R,4S)-3-[(3R,5S)-3-hydroxy-5-methyl-2-oxooxolan-3-yl]-7-methoxy-4,6-dimethyl-3,4-dihydrochromen-2-one
• InChI: InChI=1S/C17H20O6/c1-8-5-11-10(3)14(17(20)7-9(2)22-16(17)19)15(18)23-13(11)6-12(8)21-4/h5-6,9-10,14,20H,7H2,1-4H3/t9-,10+,14-,17+/m0/s1
• InChI Key: JFFZSQOMBRRERP-JUUSLBMCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₆
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.12598835 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9759	97.59%
Caco-2	+	0.7426	74.26%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6746	67.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9464	94.64%
OATP1B3 inhibitior	+	0.8554	85.54%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5690	56.90%
P-glycoprotein inhibitior	-	0.7278	72.78%
P-glycoprotein substrate	-	0.7087	70.87%
CYP3A4 substrate	+	0.6154	61.54%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.7906	79.06%
CYP3A4 inhibition	-	0.5311	53.11%
CYP2C9 inhibition	-	0.8603	86.03%
CYP2C19 inhibition	-	0.9323	93.23%
CYP2D6 inhibition	-	0.9275	92.75%
CYP1A2 inhibition	-	0.8836	88.36%
CYP2C8 inhibition	-	0.7796	77.96%
CYP inhibitory promiscuity	-	0.8912	89.12%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4701	47.01%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8944	89.44%
Skin irritation	-	0.7662	76.62%
Skin corrosion	-	0.9226	92.26%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7397	73.97%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.8510	85.10%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6350	63.50%
Acute Oral Toxicity (c)	I	0.3383	33.83%
Estrogen receptor binding	+	0.7984	79.84%
Androgen receptor binding	+	0.5769	57.69%
Thyroid receptor binding	+	0.5891	58.91%
Glucocorticoid receptor binding	+	0.5540	55.40%
Aromatase binding	-	0.6712	67.12%
PPAR gamma	+	0.5553	55.53%
Honey bee toxicity	-	0.8057	80.57%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8829	88.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.55%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.23%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.47%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.16%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.68%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.40%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.20%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.79%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.40%	94.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.22%	82.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.87%	97.14%
CHEMBL2581	P07339	Cathepsin D	82.09%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.73%	94.80%
CHEMBL4208	P20618	Proteasome component C5	80.94%	90.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.23%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591316
• LOTUS: LTS0025911
• wikiData: Q105126681