Mangostenone B

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	82ddc146-f088-4af5-ac76-5a772281be93
Taxonomy	Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones
IUPAC Name	10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one
SMILES (Canonical)	CC(=CCC1=C2C(=C3CCC(OC3=C1O)(C)C)C(=O)C4=C(C5=C(C=C4O2)OC(C=C5)(C)C)O)C
SMILES (Isomeric)	CC(=CCC1=C2C(=C3CCC(OC3=C1O)(C)C)C(=O)C4=C(C5=C(C=C4O2)OC(C=C5)(C)C)O)C
InChI	InChI=1S/C28H30O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9,11,13,29-30H,8,10,12H2,1-6H3
InChI Key	CTTYZRNOKDZJRY-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₈H₃₀O₆
Molecular Weight	462.50 g/mol
Exact Mass	462.20423867 g/mol
Topological Polar Surface Area (TPSA)	85.20 Å²
XlogP	6.60
Atomic LogP (AlogP)	6.15
H-Bond Acceptor	6
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one

SCHEMBL2045627

CHEBI:172692

10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-en-1-yl)-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9799	97.99%
Caco-2	-	0.5927	59.27%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7388	73.88%
OATP2B1 inhibitior	-	0.7145	71.45%
OATP1B1 inhibitior	+	0.8756	87.56%
OATP1B3 inhibitior	+	0.9164	91.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9146	91.46%
P-glycoprotein inhibitior	+	0.8091	80.91%
P-glycoprotein substrate	-	0.5568	55.68%
CYP3A4 substrate	+	0.6608	66.08%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8144	81.44%
CYP3A4 inhibition	-	0.8521	85.21%
CYP2C9 inhibition	+	0.5454	54.54%
CYP2C19 inhibition	+	0.5658	56.58%
CYP2D6 inhibition	-	0.7575	75.75%
CYP1A2 inhibition	+	0.6200	62.00%
CYP2C8 inhibition	+	0.5131	51.31%
CYP inhibitory promiscuity	+	0.5342	53.42%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6425	64.25%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.6901	69.01%
Skin irritation	-	0.6912	69.12%
Skin corrosion	-	0.9138	91.38%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5931	59.31%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6549	65.49%
skin sensitisation	-	0.7371	73.71%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8823	88.23%
Acute Oral Toxicity (c)	III	0.5962	59.62%
Estrogen receptor binding	+	0.8604	86.04%
Androgen receptor binding	+	0.7611	76.11%
Thyroid receptor binding	+	0.6711	67.11%
Glucocorticoid receptor binding	+	0.8768	87.68%
Aromatase binding	+	0.7620	76.20%
PPAR gamma	+	0.8641	86.41%
Honey bee toxicity	-	0.7260	72.60%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9847	98.47%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.75%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.67%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.08%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.94%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.65%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.86%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.57%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.21%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.61%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.88%	95.56%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.29%	80.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.29%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.15%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.95%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.60%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.46%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	80.27%	94.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Eucalyptus camaldulensis

Serpocaulon triseriale