3-[16-[(4,10-Dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one

Details

• Internal ID: f2a74249-f274-4381-b976-c43617d2bd67
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 3-[16-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one
• SMILES (Canonical): CC1CCC(C2C13C2C(CC3)(C)OCCC=CCC=CCC=CCCCCCCC4=C(C(=C)OC4=O)OC)C(C)C
• SMILES (Isomeric): CC1CCC(C2C13C2C(CC3)(C)OCCC=CCC=CCC=CCCCCCCC4=C(C(=C)OC4=O)OC)C(C)C
• InChI: InChI=1S/C37H56O4/c1-27(2)30-23-22-28(3)37-25-24-36(5,34(37)32(30)37)40-26-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-31-33(39-6)29(4)41-35(31)38/h7,9-10,12,16,18,27-28,30,32,34H,4,8,11,13-15,17,19-26H2,1-3,5-6H3
• InChI Key: QHKSMEVDOFESGZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₆O₄
• Molecular Weight: 564.80 g/mol
• Exact Mass: 564.41786026 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 10.30
• Atomic LogP (AlogP): 9.64
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	-	0.7962	79.62%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7040	70.40%
OATP2B1 inhibitior	-	0.5708	57.08%
OATP1B1 inhibitior	+	0.7842	78.42%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9864	98.64%
P-glycoprotein inhibitior	+	0.7742	77.42%
P-glycoprotein substrate	+	0.5684	56.84%
CYP3A4 substrate	+	0.7067	70.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8624	86.24%
CYP3A4 inhibition	-	0.7142	71.42%
CYP2C9 inhibition	-	0.6388	63.88%
CYP2C19 inhibition	-	0.6361	63.61%
CYP2D6 inhibition	-	0.9325	93.25%
CYP1A2 inhibition	-	0.6427	64.27%
CYP2C8 inhibition	+	0.5497	54.97%
CYP inhibitory promiscuity	-	0.7204	72.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6204	62.04%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9298	92.98%
Skin irritation	-	0.6644	66.44%
Skin corrosion	-	0.9437	94.37%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8250	82.50%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5376	53.76%
skin sensitisation	-	0.7839	78.39%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5742	57.42%
Acute Oral Toxicity (c)	III	0.4431	44.31%
Estrogen receptor binding	+	0.7556	75.56%
Androgen receptor binding	+	0.6686	66.86%
Thyroid receptor binding	-	0.5208	52.08%
Glucocorticoid receptor binding	+	0.6402	64.02%
Aromatase binding	+	0.5668	56.68%
PPAR gamma	+	0.5824	58.24%
Honey bee toxicity	-	0.8063	80.63%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9951	99.51%

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	97.56%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	95.32%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.26%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.97%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.88%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.41%	96.47%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.35%	99.18%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.18%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.56%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.04%	86.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.45%	95.71%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	87.81%	92.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.87%	94.80%
CHEMBL325	Q13547	Histone deacetylase 1	86.75%	95.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.37%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.22%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.85%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.48%	96.00%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	83.01%	90.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.96%	96.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.83%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.50%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.11%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.13%	89.00%

Plants that contains it

• Artabotrys hexapetalus

Cross-Links

• PubChem: 78201229
• LOTUS: LTS0101644
• wikiData: Q105220980