(1S,3S,7R,8R,12S,14R,16R)-16-hydroxy-14-methyl-9-methylidene-2,6,11,17-tetraoxapentacyclo[12.2.1.03,7.07,16.08,12]heptadecane-5,10-dione

Details

• Internal ID: 6c20cb0e-81eb-4f41-a065-5ef966efcf19
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1S,3S,7R,8R,12S,14R,16R)-16-hydroxy-14-methyl-9-methylidene-2,6,11,17-tetraoxapentacyclo[12.2.1.03,7.07,16.08,12]heptadecane-5,10-dione
• InChI: InChI=1S/C15H16O7/c1-6-10-7(19-11(6)17)4-13(2)5-14(18)12(22-13)20-8-3-9(16)21-15(8,10)14/h7-8,10,12,18H,1,3-5H2,2H3/t7-,8-,10+,12-,13+,14-,15-/m0/s1
• InChI Key: SGDFGIZQXZAMJD-KARQFFCRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₇
• Molecular Weight: 308.28 g/mol
• Exact Mass: 308.08960285 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.19
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9704	97.04%
Caco-2	-	0.5277	52.77%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6035	60.35%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8760	87.60%
OATP1B3 inhibitior	+	0.9374	93.74%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9458	94.58%
P-glycoprotein inhibitior	-	0.8318	83.18%
P-glycoprotein substrate	-	0.7449	74.49%
CYP3A4 substrate	+	0.6332	63.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8818	88.18%
CYP3A4 inhibition	-	0.8507	85.07%
CYP2C9 inhibition	-	0.8974	89.74%
CYP2C19 inhibition	-	0.8854	88.54%
CYP2D6 inhibition	-	0.9430	94.30%
CYP1A2 inhibition	-	0.8349	83.49%
CYP2C8 inhibition	-	0.6658	66.58%
CYP inhibitory promiscuity	-	0.9724	97.24%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4246	42.46%
Eye corrosion	-	0.9661	96.61%
Eye irritation	-	0.8019	80.19%
Skin irritation	-	0.5757	57.57%
Skin corrosion	-	0.8557	85.57%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7925	79.25%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.7288	72.88%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.8746	87.46%
Acute Oral Toxicity (c)	III	0.3384	33.84%
Estrogen receptor binding	+	0.8371	83.71%
Androgen receptor binding	+	0.7334	73.34%
Thyroid receptor binding	+	0.6575	65.75%
Glucocorticoid receptor binding	+	0.7594	75.94%
Aromatase binding	+	0.5518	55.18%
PPAR gamma	+	0.7027	70.27%
Honey bee toxicity	-	0.7473	74.73%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9279	92.79%

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	95.59%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.35%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.54%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.43%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.86%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.50%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.25%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.10%	98.95%
CHEMBL4530	P00488	Coagulation factor XIII	82.59%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.40%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.24%	97.25%

Plants that contains it

• Mikania micrantha

Cross-Links

• PubChem: 163085975
• LOTUS: LTS0157821
• wikiData: Q105252237