[2-Methyl-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenyl)-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)cyclopropyl]methanol

Details

• Internal ID: 02fb11d1-2551-40ae-a149-6a37156a88e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [2-methyl-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenyl)-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)cyclopropyl]methanol
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CC1C(C1(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CO)C)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC(=CC1C(C1(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CO)C)C)C)C
• InChI: InChI=1S/C40H66O/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-41)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39,41H,11-16,19-20,23-24,26,28,30H2,1-10H3
• InChI Key: DSKAIPSUWGVFRS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₆O
• Molecular Weight: 562.90 g/mol
• Exact Mass: 562.511366725 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 13.80
• Atomic LogP (AlogP): 12.58
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	-	0.7721	77.21%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.7456	74.56%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9011	90.11%
OATP1B3 inhibitior	+	0.8198	81.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9782	97.82%
P-glycoprotein inhibitior	+	0.8279	82.79%
P-glycoprotein substrate	-	0.8543	85.43%
CYP3A4 substrate	+	0.5339	53.39%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.7754	77.54%
CYP3A4 inhibition	-	0.8339	83.39%
CYP2C9 inhibition	-	0.8093	80.93%
CYP2C19 inhibition	-	0.8187	81.87%
CYP2D6 inhibition	-	0.9100	91.00%
CYP1A2 inhibition	-	0.8391	83.91%
CYP2C8 inhibition	-	0.8977	89.77%
CYP inhibitory promiscuity	-	0.6835	68.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7228	72.28%
Carcinogenicity (trinary)	Non-required	0.6148	61.48%
Eye corrosion	-	0.8460	84.60%
Eye irritation	-	0.9225	92.25%
Skin irritation	+	0.6284	62.84%
Skin corrosion	-	0.9570	95.70%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8439	84.39%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	+	0.7910	79.10%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.7073	70.73%
Acute Oral Toxicity (c)	III	0.7811	78.11%
Estrogen receptor binding	+	0.7274	72.74%
Androgen receptor binding	-	0.5617	56.17%
Thyroid receptor binding	-	0.4903	49.03%
Glucocorticoid receptor binding	+	0.6375	63.75%
Aromatase binding	+	0.5976	59.76%
PPAR gamma	+	0.6319	63.19%
Honey bee toxicity	-	0.6539	65.39%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9787	97.87%

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	91.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.09%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.55%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.28%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.03%	93.10%
CHEMBL2581	P07339	Cathepsin D	82.28%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.01%	97.25%
CHEMBL255	P29275	Adenosine A2b receptor	80.75%	98.59%

Plants that contains it

• Myriophyllum verticillatum

Cross-Links

• PubChem: 163069439
• LOTUS: LTS0181410
• wikiData: Q104987871