Sampsone B

Details

• Internal ID: 1c5df56a-c3bc-4eeb-ac9e-4b635b8a86ab
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: (4aR,10aR)-3,4a,7,10a-tetramethoxy-4H-dibenzo-p-dioxin-1-one
• SMILES (Canonical): COC1=CC(=O)C2(C(C1)(OC3=C(O2)C=CC(=C3)OC)OC)OC
• SMILES (Isomeric): COC1=CC(=O)[C@@]2([C@@](C1)(OC3=C(O2)C=CC(=C3)OC)OC)OC
• InChI: InChI=1S/C16H18O7/c1-18-10-5-6-12-13(7-10)22-15(20-3)9-11(19-2)8-14(17)16(15,21-4)23-12/h5-8H,9H2,1-4H3/t15-,16-/m1/s1
• InChI Key: VVGCXZDHBJNPRE-HZPDHXFCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₇
• Molecular Weight: 322.31 g/mol
• Exact Mass: 322.10525291 g/mol
• Topological Polar Surface Area (TPSA): 72.40 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• AKOS040762890
• 1309125-17-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9830	98.30%
Caco-2	+	0.8932	89.32%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5644	56.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9275	92.75%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5732	57.32%
P-glycoprotein inhibitior	-	0.7024	70.24%
P-glycoprotein substrate	-	0.8153	81.53%
CYP3A4 substrate	+	0.5711	57.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8093	80.93%
CYP3A4 inhibition	-	0.6313	63.13%
CYP2C9 inhibition	-	0.9798	97.98%
CYP2C19 inhibition	-	0.5594	55.94%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	+	0.5306	53.06%
CYP2C8 inhibition	-	0.7916	79.16%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9718	97.18%
Carcinogenicity (trinary)	Non-required	0.4830	48.30%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.7329	73.29%
Skin irritation	-	0.6907	69.07%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5206	52.06%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5679	56.79%
skin sensitisation	-	0.7729	77.29%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6091	60.91%
Acute Oral Toxicity (c)	III	0.3930	39.30%
Estrogen receptor binding	+	0.8900	89.00%
Androgen receptor binding	+	0.7037	70.37%
Thyroid receptor binding	+	0.7484	74.84%
Glucocorticoid receptor binding	+	0.7053	70.53%
Aromatase binding	+	0.7422	74.22%
PPAR gamma	+	0.7486	74.86%
Honey bee toxicity	-	0.8399	83.99%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9516	95.16%

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	98.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.19%	95.56%
CHEMBL4208	P20618	Proteasome component C5	91.83%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.06%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.09%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.04%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.35%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	86.30%	93.31%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.88%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.22%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.19%	93.99%

Plants that contains it

• Hypericum sampsonii

Cross-Links

• PubChem: 162943623
• LOTUS: LTS0247725
• wikiData: Q105297650