5-[7-[2-Hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

Details

• Internal ID: 833d2ca0-d69f-4d08-aab3-e8d5aa693266
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5-[7-[2-hydroxy-2-methyl-3-(2-methylbut-2-enoyloxy)butanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
• InChI: InChI=1S/C30H46O7/c1-10-19(3)26(33)36-21(5)30(9,35)27(34)37-22-16-28(6,7)24-14-12-20(4)23(29(24,8)17-22)13-11-18(2)15-25(31)32/h10,12,15,21-24,35H,11,13-14,16-17H2,1-9H3,(H,31,32)
• InChI Key: UUFZZUXSXSALBM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₇
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.32435380 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.77
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9778	97.78%
Caco-2	-	0.6968	69.68%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8320	83.20%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8371	83.71%
OATP1B3 inhibitior	-	0.3269	32.69%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8785	87.85%
P-glycoprotein inhibitior	+	0.7517	75.17%
P-glycoprotein substrate	+	0.5339	53.39%
CYP3A4 substrate	+	0.6770	67.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9225	92.25%
CYP3A4 inhibition	-	0.7848	78.48%
CYP2C9 inhibition	-	0.8817	88.17%
CYP2C19 inhibition	-	0.8820	88.20%
CYP2D6 inhibition	-	0.9448	94.48%
CYP1A2 inhibition	-	0.7712	77.12%
CYP2C8 inhibition	+	0.6447	64.47%
CYP inhibitory promiscuity	-	0.8777	87.77%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9643	96.43%
Carcinogenicity (trinary)	Non-required	0.6579	65.79%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.9335	93.35%
Skin irritation	+	0.5944	59.44%
Skin corrosion	-	0.9645	96.45%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6108	61.08%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5819	58.19%
skin sensitisation	-	0.6854	68.54%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6244	62.44%
Acute Oral Toxicity (c)	III	0.4437	44.37%
Estrogen receptor binding	+	0.7422	74.22%
Androgen receptor binding	+	0.6201	62.01%
Thyroid receptor binding	+	0.5509	55.09%
Glucocorticoid receptor binding	+	0.7781	77.81%
Aromatase binding	+	0.7577	75.77%
PPAR gamma	+	0.6595	65.95%
Honey bee toxicity	-	0.7572	75.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9972	99.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.18%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.08%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.11%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.82%	94.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.47%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.13%	96.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.97%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.94%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.55%	96.47%
CHEMBL2581	P07339	Cathepsin D	88.71%	98.95%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	88.54%	94.97%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.86%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.79%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.43%	91.07%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.41%	96.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.85%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.78%	94.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.55%	93.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.45%	91.24%
CHEMBL1937	Q92769	Histone deacetylase 2	82.35%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.73%	93.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.35%	97.21%

Plants that contains it

• Brickellia laciniata

Cross-Links

• PubChem: 162928269
• LOTUS: LTS0072946
• wikiData: Q105279304