1,14-Dihydroxy-9,9,18-trimethyl-17-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one

Details

• Internal ID: dd6f07e7-1bb4-4539-ba44-061e20cd54c5
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: 1,14-dihydroxy-9,9,18-trimethyl-17-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one
• SMILES (Canonical): CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4(C3CCC5C(OC6C5(C4)OC(=O)C6)(C)C)O)C)O
• SMILES (Isomeric): CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4(C3CCC5C(OC6C5(C4)OC(=O)C6)(C)C)O)C)O
• InChI: InChI=1S/C29H42O7/c1-16-6-7-19(34-24(16)31)17(2)18-10-11-29(33)21-9-8-20-25(3,4)35-22-14-23(30)36-28(20,22)15-27(21,32)13-12-26(18,29)5/h6,17-22,32-33H,7-15H2,1-5H3
• InChI Key: UCYIJPSZTKEWLZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₇
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.29305367 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9515	95.15%
Caco-2	-	0.7214	72.14%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7001	70.01%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8657	86.57%
OATP1B3 inhibitior	+	0.9147	91.47%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6103	61.03%
BSEP inhibitior	+	0.8659	86.59%
P-glycoprotein inhibitior	+	0.6100	61.00%
P-glycoprotein substrate	-	0.5065	50.65%
CYP3A4 substrate	+	0.6805	68.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9011	90.11%
CYP3A4 inhibition	-	0.7467	74.67%
CYP2C9 inhibition	-	0.8407	84.07%
CYP2C19 inhibition	-	0.8975	89.75%
CYP2D6 inhibition	-	0.9493	94.93%
CYP1A2 inhibition	-	0.8717	87.17%
CYP2C8 inhibition	+	0.5642	56.42%
CYP inhibitory promiscuity	-	0.9502	95.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4863	48.63%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9351	93.51%
Skin irritation	+	0.5579	55.79%
Skin corrosion	-	0.8952	89.52%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4401	44.01%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8064	80.64%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5647	56.47%
Acute Oral Toxicity (c)	I	0.4967	49.67%
Estrogen receptor binding	+	0.7655	76.55%
Androgen receptor binding	+	0.7666	76.66%
Thyroid receptor binding	+	0.5186	51.86%
Glucocorticoid receptor binding	+	0.7322	73.22%
Aromatase binding	+	0.7479	74.79%
PPAR gamma	+	0.6205	62.05%
Honey bee toxicity	-	0.7628	76.28%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9835	98.35%

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	96.71%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.68%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	94.32%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.57%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.45%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.18%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.80%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.63%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.51%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.38%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.32%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.28%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.16%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.02%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.89%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.78%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.70%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.67%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.40%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.29%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.26%	85.14%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 74376610
• LOTUS: LTS0245083
• wikiData: Q105270229