3-[4,8-Dimethyl-5-(6-methyl-5-methylideneheptan-2-yl)-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

Details

• Internal ID: a4c35fbf-a2dd-4fb0-8da8-e694c96278d0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3-[4,8-dimethyl-5-(6-methyl-5-methylideneheptan-2-yl)-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
• SMILES (Canonical): CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)C)C)C
• SMILES (Isomeric): CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)C)C)C
• InChI: InChI=1S/C31H50O2/c1-20(2)22(5)9-10-23(6)25-13-15-29(8)26-12-11-24(21(3)4)30(16-14-27(32)33)19-31(26,30)18-17-28(25,29)7/h20,23-26H,3,5,9-19H2,1-2,4,6-8H3,(H,32,33)
• InChI Key: MPVBOAOGIWZEDP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₂
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.381080833 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 10.40
• Atomic LogP (AlogP): 8.67
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	-	0.5162	51.62%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4753	47.53%
OATP2B1 inhibitior	-	0.5695	56.95%
OATP1B1 inhibitior	+	0.8564	85.64%
OATP1B3 inhibitior	-	0.2184	21.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7578	75.78%
P-glycoprotein inhibitior	-	0.5281	52.81%
P-glycoprotein substrate	-	0.5119	51.19%
CYP3A4 substrate	+	0.6661	66.61%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	-	0.7922	79.22%
CYP2C9 inhibition	-	0.7384	73.84%
CYP2C19 inhibition	-	0.7603	76.03%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.7929	79.29%
CYP2C8 inhibition	-	0.6095	60.95%
CYP inhibitory promiscuity	-	0.8435	84.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6584	65.84%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8874	88.74%
Skin irritation	-	0.5543	55.43%
Skin corrosion	-	0.9557	95.57%
Ames mutagenesis	-	0.7228	72.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5867	58.67%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5017	50.17%
skin sensitisation	+	0.5908	59.08%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6503	65.03%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7485	74.85%
Acute Oral Toxicity (c)	III	0.5368	53.68%
Estrogen receptor binding	+	0.7137	71.37%
Androgen receptor binding	+	0.7301	73.01%
Thyroid receptor binding	+	0.6452	64.52%
Glucocorticoid receptor binding	+	0.7828	78.28%
Aromatase binding	+	0.6667	66.67%
PPAR gamma	+	0.6637	66.37%
Honey bee toxicity	-	0.7652	76.52%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.27%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.71%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.68%	96.61%
CHEMBL4040	P28482	MAP kinase ERK2	93.53%	83.82%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.68%	93.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.22%	95.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.19%	89.05%
CHEMBL340	P08684	Cytochrome P450 3A4	88.53%	91.19%
CHEMBL237	P41145	Kappa opioid receptor	88.19%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.30%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.99%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.93%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	84.13%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.58%	100.00%
CHEMBL274	P51681	C-C chemokine receptor type 5	82.42%	98.77%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.88%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.53%	90.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.51%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.36%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.78%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.61%	93.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.57%	94.00%

Plants that contains it

• Pisonia umbellifera

Cross-Links

• PubChem: 13943212
• LOTUS: LTS0006758
• wikiData: Q105169770