11-(3,7-Dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

Details

• Internal ID: 7ab06dd4-c9c7-4832-8ead-70b7c724c252
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: 11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyl-9-(2-methylpropanoyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
• SMILES (Canonical): CC(C)C1CC23C(C1(C)C)CC4CC(C2=O)(C(=O)C(C3=O)(C4(C)C)C(=O)C(C)C)CC=C(C)CCC=C(C)C
• SMILES (Isomeric): CC(C)C1CC23C(C1(C)C)CC4CC(C2=O)(C(=O)C(C3=O)(C4(C)C)C(=O)C(C)C)CC=C(C)CCC=C(C)C
• InChI: InChI=1S/C35H52O4/c1-20(2)13-12-14-23(7)15-16-33-18-24-17-26-31(8,9)25(21(3)4)19-34(26,28(33)37)30(39)35(29(33)38,32(24,10)11)27(36)22(5)6/h13,15,21-22,24-26H,12,14,16-19H2,1-11H3
• InChI Key: FIEJFWJVFIBJNB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₄
• Molecular Weight: 536.80 g/mol
• Exact Mass: 536.38656014 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 9.20
• Atomic LogP (AlogP): 7.74
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	-	0.6473	64.73%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6759	67.59%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8827	88.27%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9116	91.16%
P-glycoprotein inhibitior	+	0.7802	78.02%
P-glycoprotein substrate	+	0.5420	54.20%
CYP3A4 substrate	+	0.6388	63.88%
CYP2C9 substrate	-	0.8017	80.17%
CYP2D6 substrate	-	0.7801	78.01%
CYP3A4 inhibition	-	0.8955	89.55%
CYP2C9 inhibition	-	0.6488	64.88%
CYP2C19 inhibition	-	0.8440	84.40%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	-	0.7869	78.69%
CYP2C8 inhibition	-	0.7371	73.71%
CYP inhibitory promiscuity	-	0.7074	70.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5995	59.95%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9276	92.76%
Skin irritation	-	0.5126	51.26%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3597	35.97%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.4820	48.20%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7543	75.43%
Acute Oral Toxicity (c)	III	0.4435	44.35%
Estrogen receptor binding	+	0.7383	73.83%
Androgen receptor binding	+	0.7067	70.67%
Thyroid receptor binding	+	0.6330	63.30%
Glucocorticoid receptor binding	+	0.8177	81.77%
Aromatase binding	+	0.7590	75.90%
PPAR gamma	+	0.7639	76.39%
Honey bee toxicity	-	0.7073	70.73%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.36%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.96%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.17%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.94%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.38%	82.69%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.29%	90.08%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.33%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.46%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.74%	85.14%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.66%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.56%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	85.49%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.28%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.07%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	83.59%	98.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.40%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.20%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.07%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.68%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.01%	89.00%
CHEMBL1829	O15379	Histone deacetylase 3	81.94%	95.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.62%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.55%	94.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.96%	97.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.92%	89.34%

Plants that contains it

• Hypericum sampsonii

Cross-Links

• PubChem: 163077184
• LOTUS: LTS0238967
• wikiData: Q104995653