Blancoxanthone

Details

• Internal ID: 2a884713-e87e-4dd5-9ad1-e6c9a431861e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: 5,10-dihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one
• SMILES (Canonical): CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC=C4O)O)C
• SMILES (Isomeric): CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC=C4O)O)C
• InChI: InChI=1S/C23H22O5/c1-6-22(2,3)16-20-13(10-11-23(4,5)28-20)18(26)15-17(25)12-8-7-9-14(24)19(12)27-21(15)16/h6-11,24,26H,1H2,2-5H3
• InChI Key: VCRGQEOJJJBBNZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₅
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.14672380 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.01
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• inoxanthone
• 5,10-dihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one
• CHEBI:65511
• GLXC-25151
• Q27133955
• 5,10-Dihydroxy-2,2-dimethyl-12-(2-methylbut-3-en- 2-yl)pyrano[3,2-b]xanthen-6(2H)-one
• 5,10-dihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one
• 155566-36-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9803	98.03%
Caco-2	-	0.5885	58.85%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7343	73.43%
OATP2B1 inhibitior	-	0.7114	71.14%
OATP1B1 inhibitior	+	0.9028	90.28%
OATP1B3 inhibitior	+	0.9688	96.88%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.8222	82.22%
P-glycoprotein inhibitior	+	0.6449	64.49%
P-glycoprotein substrate	-	0.5650	56.50%
CYP3A4 substrate	+	0.6652	66.52%
CYP2C9 substrate	-	0.6166	61.66%
CYP2D6 substrate	-	0.8418	84.18%
CYP3A4 inhibition	-	0.5643	56.43%
CYP2C9 inhibition	-	0.6442	64.42%
CYP2C19 inhibition	-	0.5620	56.20%
CYP2D6 inhibition	-	0.8108	81.08%
CYP1A2 inhibition	+	0.5948	59.48%
CYP2C8 inhibition	+	0.5521	55.21%
CYP inhibitory promiscuity	-	0.5388	53.88%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5810	58.10%
Eye corrosion	-	0.9865	98.65%
Eye irritation	+	0.5765	57.65%
Skin irritation	-	0.7022	70.22%
Skin corrosion	-	0.9305	93.05%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6019	60.19%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5926	59.26%
skin sensitisation	-	0.6580	65.80%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7001	70.01%
Acute Oral Toxicity (c)	III	0.6877	68.77%
Estrogen receptor binding	+	0.8292	82.92%
Androgen receptor binding	+	0.6429	64.29%
Thyroid receptor binding	+	0.8117	81.17%
Glucocorticoid receptor binding	+	0.8534	85.34%
Aromatase binding	+	0.8355	83.55%
PPAR gamma	+	0.7845	78.45%
Honey bee toxicity	-	0.7769	77.69%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9775	97.75%

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	98.80%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.75%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.31%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.63%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	95.82%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.80%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.16%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	93.70%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.48%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.70%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.50%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.25%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.92%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.99%	93.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.64%	85.30%
CHEMBL1907	P15144	Aminopeptidase N	82.22%	93.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.00%	90.08%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.28%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.65%	92.88%

Plants that contains it

• Calophyllum blancoi
• Calophyllum inophyllum
• Calophyllum soulattri
• Mesua ferrea

Cross-Links

• PubChem: 11703574
• NPASS: NPC172234
• LOTUS: LTS0101473
• wikiData: Q27133955