[8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] tridecanoate

Details

• Internal ID: 3bd11622-bae5-4125-b387-b1c742c3949c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] tridecanoate
• SMILES (Canonical): CCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)CO)C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)CO)C)C)C
• InChI: InChI=1S/C43H74O3/c1-9-10-11-12-13-14-15-16-17-18-19-37(45)46-36-23-24-40(6)34(39(36,4)5)22-25-42(8)35(40)21-20-32-33-30-38(2,3)26-28-43(33,31-44)29-27-41(32,42)7/h20,33-36,44H,9-19,21-31H2,1-8H3
• InChI Key: CIGPQBBMSKFPOK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₄O₃
• Molecular Weight: 639.00 g/mol
• Exact Mass: 638.56379622 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 13.80
• Atomic LogP (AlogP): 12.00
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	-	0.7755	77.55%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8636	86.36%
OATP2B1 inhibitior	-	0.5677	56.77%
OATP1B1 inhibitior	+	0.7276	72.76%
OATP1B3 inhibitior	+	0.9331	93.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.9392	93.92%
P-glycoprotein inhibitior	+	0.6959	69.59%
P-glycoprotein substrate	-	0.6094	60.94%
CYP3A4 substrate	+	0.7083	70.83%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.7100	71.00%
CYP2C9 inhibition	-	0.6208	62.08%
CYP2C19 inhibition	-	0.6809	68.09%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.8090	80.90%
CYP2C8 inhibition	+	0.6398	63.98%
CYP inhibitory promiscuity	-	0.6069	60.69%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5803	58.03%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.6291	62.91%
Skin corrosion	-	0.9761	97.61%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3753	37.53%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.8966	89.66%
skin sensitisation	-	0.7357	73.57%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8072	80.72%
Acute Oral Toxicity (c)	III	0.7575	75.75%
Estrogen receptor binding	+	0.6511	65.11%
Androgen receptor binding	+	0.6955	69.55%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6364	63.64%
Aromatase binding	+	0.6246	62.46%
PPAR gamma	+	0.5711	57.11%
Honey bee toxicity	-	0.8670	86.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7483	74.83%
Fish aquatic toxicity	+	0.9962	99.62%

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	98.50%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.59%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.71%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.62%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	93.55%	98.03%
CHEMBL5255	O00206	Toll-like receptor 4	93.03%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.47%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.73%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.93%	82.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.36%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	87.18%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.49%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.47%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.83%	97.29%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.59%	91.81%
CHEMBL221	P23219	Cyclooxygenase-1	84.81%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.37%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.24%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.88%	100.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.76%	90.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.01%	94.33%
CHEMBL3180	O00748	Carboxylesterase 2	80.98%	90.00%

Plants that contains it

• Laennecia filaginoides

Cross-Links

• PubChem: 85098170
• LOTUS: LTS0243485
• wikiData: Q104959750