Rhynchosperin c

Details

• Internal ID: 05bcbbd1-b050-4ee5-a853-8ea456094e51
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: [(1R,2R,4S,7S,9R,10R,14R)-7-(furan-3-yl)-9-methyl-5,11,15-trioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-en-2-yl] (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C25H26O8/c1-4-13(2)21(27)33-19-9-16-23(29)32-18(14-7-8-30-11-14)10-24(16,3)20-17(26)6-5-15-22(28)31-12-25(15,19)20/h4-8,11,15-16,18-20H,9-10,12H2,1-3H3/b13-4+/t15-,16+,18-,19+,20+,24-,25+/m0/s1
• InChI Key: SEBUPTPBKYZXJN-RHBMPVCZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₈
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.16276778 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	-	0.5967	59.67%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7998	79.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7412	74.12%
OATP1B3 inhibitior	-	0.2150	21.50%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9753	97.53%
P-glycoprotein inhibitior	+	0.8312	83.12%
P-glycoprotein substrate	+	0.5557	55.57%
CYP3A4 substrate	+	0.6928	69.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8919	89.19%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.7020	70.20%
CYP2C19 inhibition	-	0.7283	72.83%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	-	0.7883	78.83%
CYP2C8 inhibition	+	0.4781	47.81%
CYP inhibitory promiscuity	-	0.5585	55.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5646	56.46%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9413	94.13%
Skin irritation	-	0.7375	73.75%
Skin corrosion	-	0.9505	95.05%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8860	88.60%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.7253	72.53%
skin sensitisation	-	0.8199	81.99%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.8562	85.62%
Acute Oral Toxicity (c)	I	0.3304	33.04%
Estrogen receptor binding	+	0.8387	83.87%
Androgen receptor binding	+	0.6577	65.77%
Thyroid receptor binding	+	0.6236	62.36%
Glucocorticoid receptor binding	+	0.8230	82.30%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6735	67.35%
Honey bee toxicity	-	0.7458	74.58%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9969	99.69%

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	98.10%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.21%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.21%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.97%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.91%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.68%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.97%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.89%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.51%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.84%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.69%	91.19%
CHEMBL1937	Q92769	Histone deacetylase 2	82.67%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.27%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.56%	91.07%

Plants that contains it

• Aster verticillatus

Cross-Links

• PubChem: 13967152
• LOTUS: LTS0191390
• wikiData: Q105251010