13-(Furan-3-yl)-4,6,6,12-tetramethyl-15-propan-2-yl-8,14,19,20-tetraoxahexacyclo[13.3.1.13,18.02,7.09,18.012,17]icos-4-ene-2,3,9-triol

Details

• Internal ID: ebd46ab1-b18a-4e3a-8204-6937d7e69ab0
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 13-(furan-3-yl)-4,6,6,12-tetramethyl-15-propan-2-yl-8,14,19,20-tetraoxahexacyclo[13.3.1.13,18.02,7.09,18.012,17]icos-4-ene-2,3,9-triol
• InChI: InChI=1S/C27H36O8/c1-14(2)23-12-17-22(6,18(32-23)16-7-10-31-13-16)8-9-24(28)26(17)20(33-23)25(29)19(34-24)21(4,5)11-15(3)27(25,30)35-26/h7,10-11,13-14,17-20,28-30H,8-9,12H2,1-6H3
• InChI Key: BKRVMMXWAKTRME-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₈
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.24101810 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9713	97.13%
Caco-2	-	0.6771	67.71%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7082	70.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7930	79.30%
OATP1B3 inhibitior	+	0.9178	91.78%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9071	90.71%
BSEP inhibitior	-	0.6401	64.01%
P-glycoprotein inhibitior	-	0.4444	44.44%
P-glycoprotein substrate	-	0.5349	53.49%
CYP3A4 substrate	+	0.6687	66.87%
CYP2C9 substrate	-	0.6014	60.14%
CYP2D6 substrate	-	0.8232	82.32%
CYP3A4 inhibition	-	0.7295	72.95%
CYP2C9 inhibition	-	0.8201	82.01%
CYP2C19 inhibition	-	0.7523	75.23%
CYP2D6 inhibition	-	0.9167	91.67%
CYP1A2 inhibition	-	0.8280	82.80%
CYP2C8 inhibition	+	0.5915	59.15%
CYP inhibitory promiscuity	-	0.8870	88.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4859	48.59%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9217	92.17%
Skin irritation	-	0.6064	60.64%
Skin corrosion	-	0.9259	92.59%
Ames mutagenesis	-	0.5870	58.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7959	79.59%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7051	70.51%
skin sensitisation	-	0.8157	81.57%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6534	65.34%
Acute Oral Toxicity (c)	I	0.5666	56.66%
Estrogen receptor binding	+	0.8077	80.77%
Androgen receptor binding	+	0.7456	74.56%
Thyroid receptor binding	+	0.6976	69.76%
Glucocorticoid receptor binding	+	0.6570	65.70%
Aromatase binding	+	0.7532	75.32%
PPAR gamma	+	0.6672	66.72%
Honey bee toxicity	-	0.8272	82.72%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.81%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.77%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.03%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	89.18%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.72%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.95%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.50%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.80%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.51%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.25%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.43%	94.73%

Plants that contains it

• Entandrophragma utile

Cross-Links

• PubChem: 14733849
• LOTUS: LTS0002693
• wikiData: Q104937759