Sparticolin G

Details

• Internal ID: dde0de51-75b3-4d08-9fa2-3ed47e68ac62
• Taxonomy: Benzenoids > Naphthalenes
• SMILES (Canonical): C1C=CC(=O)C12C3(C=CC(=O)O2)OC4=CC=CC5=C4C(=CC=C5)O3
• SMILES (Isomeric): C1C=CC(=O)[C@@]12C3(C=CC(=O)O2)OC4=CC=CC5=C4C(=CC=C5)O3
• InChI: InChI=1S/C19H12O5/c20-15-8-3-10-18(15)19(11-9-16(21)24-18)22-13-6-1-4-12-5-2-7-14(23-19)17(12)13/h1-9,11H,10H2/t18-/m1/s1
• InChI Key: BETLGQZUJLQRQC-GOSISDBHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₂O₅
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.06847348 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEMBL4558497

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	+	0.5342	53.42%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6483	64.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9708	97.08%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6597	65.97%
P-glycoprotein inhibitior	-	0.7949	79.49%
P-glycoprotein substrate	-	0.8807	88.07%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8171	81.71%
CYP2D6 substrate	-	0.8635	86.35%
CYP3A4 inhibition	+	0.6657	66.57%
CYP2C9 inhibition	-	0.7884	78.84%
CYP2C19 inhibition	-	0.6963	69.63%
CYP2D6 inhibition	-	0.8422	84.22%
CYP1A2 inhibition	-	0.8496	84.96%
CYP2C8 inhibition	-	0.8067	80.67%
CYP inhibitory promiscuity	-	0.8057	80.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Warning	0.3618	36.18%
Eye corrosion	-	0.9608	96.08%
Eye irritation	+	0.5360	53.60%
Skin irritation	-	0.5219	52.19%
Skin corrosion	-	0.9231	92.31%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6539	65.39%
Micronuclear	+	0.6859	68.59%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6355	63.55%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.7931	79.31%
Acute Oral Toxicity (c)	III	0.4546	45.46%
Estrogen receptor binding	+	0.8812	88.12%
Androgen receptor binding	+	0.6587	65.87%
Thyroid receptor binding	-	0.5890	58.90%
Glucocorticoid receptor binding	+	0.5433	54.33%
Aromatase binding	+	0.7450	74.50%
PPAR gamma	+	0.7628	76.28%
Honey bee toxicity	-	0.8717	87.17%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9345	93.45%

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	96.34%	91.11%
CHEMBL240	Q12809	HERG	94.50%	89.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.15%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.90%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	91.52%	89.63%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.15%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.19%	94.45%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.37%	96.67%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.34%	91.38%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	81.05%	88.42%
CHEMBL2581	P07339	Cathepsin D	80.40%	98.95%
CHEMBL2535	P11166	Glucose transporter	80.31%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721250
• LOTUS: LTS0061921
• wikiData: Q104933541