Cudratricusxanthone L

Details

• Internal ID: 11799bbd-8ba7-4e03-a28e-338d5a5050d2
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,3,6,7-tetrahydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one
• SMILES (Canonical): CC(C)(C=C)C1=C(C=C(C2=C1OC3=CC(=C(C=C3C2=O)O)O)O)O
• SMILES (Isomeric): CC(C)(C=C)C1=C(C=C(C2=C1OC3=CC(=C(C=C3C2=O)O)O)O)O
• InChI: InChI=1S/C18H16O6/c1-4-18(2,3)15-12(22)6-11(21)14-16(23)8-5-9(19)10(20)7-13(8)24-17(14)15/h4-7,19-22H,1H2,2-3H3
• InChI Key: FJCLLPPQHWALHG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• CHEMBL228337
• BDBM50217270
• 1,3,6,7-tetrahydroxy-4-(1,1-dimethylallyl)xanthone
• 1,3,6,7-tetrahydroxy-4-(1,1-dimethylprop-2-enyl)xanthone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9411	94.11%
Caco-2	-	0.5467	54.67%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6137	61.37%
OATP2B1 inhibitior	+	0.5814	58.14%
OATP1B1 inhibitior	+	0.9298	92.98%
OATP1B3 inhibitior	+	0.9847	98.47%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7255	72.55%
P-glycoprotein inhibitior	-	0.8052	80.52%
P-glycoprotein substrate	-	0.8230	82.30%
CYP3A4 substrate	+	0.5180	51.80%
CYP2C9 substrate	-	0.6339	63.39%
CYP2D6 substrate	-	0.8641	86.41%
CYP3A4 inhibition	+	0.7626	76.26%
CYP2C9 inhibition	-	0.6619	66.19%
CYP2C19 inhibition	-	0.6965	69.65%
CYP2D6 inhibition	-	0.8203	82.03%
CYP1A2 inhibition	+	0.7948	79.48%
CYP2C8 inhibition	-	0.7866	78.66%
CYP inhibitory promiscuity	+	0.5117	51.17%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6531	65.31%
Eye corrosion	-	0.9860	98.60%
Eye irritation	+	0.8594	85.94%
Skin irritation	-	0.6554	65.54%
Skin corrosion	-	0.7842	78.42%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6052	60.52%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5322	53.22%
skin sensitisation	-	0.6053	60.53%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7491	74.91%
Acute Oral Toxicity (c)	III	0.6561	65.61%
Estrogen receptor binding	+	0.8917	89.17%
Androgen receptor binding	+	0.6997	69.97%
Thyroid receptor binding	+	0.6769	67.69%
Glucocorticoid receptor binding	+	0.9282	92.82%
Aromatase binding	+	0.7794	77.94%
PPAR gamma	+	0.7099	70.99%
Honey bee toxicity	-	0.8366	83.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9876	98.76%

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	97.69%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	95.39%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.67%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.70%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.30%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.10%	90.93%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.22%	80.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.38%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.93%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.57%	94.00%
CHEMBL4530	P00488	Coagulation factor XIII	80.51%	96.00%

Plants that contains it

• Allanblackia gabonensis
• Maclura tricuspidata

Cross-Links

• PubChem: 16757392
• NPASS: NPC79053
• LOTUS: LTS0222792
• wikiData: Q104995979