3-Methoxy-8a,11-bis(methoxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene

Details

• Internal ID: c80a687b-8f0d-4893-a370-4550f0a6fec7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3-methoxy-8a,11-bis(methoxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
• InChI: InChI=1S/C33H56O3/c1-28(2)25-12-15-32(6)26(30(25,4)14-13-27(28)36-9)11-10-23-24-20-29(3,21-34-7)16-18-33(24,22-35-8)19-17-31(23,32)5/h10,24-27H,11-22H2,1-9H3
• InChI Key: DWXGZXOVJGJQBQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₆O₃
• Molecular Weight: 500.80 g/mol
• Exact Mass: 500.42294564 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 8.08
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	-	0.5167	51.67%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7101	71.01%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8165	81.65%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7887	78.87%
P-glycoprotein inhibitior	-	0.4399	43.99%
P-glycoprotein substrate	-	0.6967	69.67%
CYP3A4 substrate	+	0.6934	69.34%
CYP2C9 substrate	-	0.7657	76.57%
CYP2D6 substrate	-	0.7129	71.29%
CYP3A4 inhibition	-	0.8262	82.62%
CYP2C9 inhibition	-	0.8715	87.15%
CYP2C19 inhibition	-	0.6723	67.23%
CYP2D6 inhibition	-	0.9269	92.69%
CYP1A2 inhibition	-	0.9031	90.31%
CYP2C8 inhibition	+	0.6527	65.27%
CYP inhibitory promiscuity	-	0.8616	86.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8620	86.20%
Carcinogenicity (trinary)	Non-required	0.5514	55.14%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.8943	89.43%
Skin irritation	-	0.8120	81.20%
Skin corrosion	-	0.9772	97.72%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7834	78.34%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.5712	57.12%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7296	72.96%
Estrogen receptor binding	+	0.7568	75.68%
Androgen receptor binding	+	0.6701	67.01%
Thyroid receptor binding	+	0.6385	63.85%
Glucocorticoid receptor binding	+	0.7180	71.80%
Aromatase binding	+	0.6550	65.50%
PPAR gamma	+	0.5653	56.53%
Honey bee toxicity	-	0.7571	75.71%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9724	97.24%

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	95.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.46%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.54%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.64%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.87%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.60%	93.99%
CHEMBL221	P23219	Cyclooxygenase-1	85.15%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.15%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.59%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.00%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.69%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.40%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.08%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.57%	95.56%

Plants that contains it

• Hedyotis acutangula

Cross-Links

• PubChem: 163030909
• LOTUS: LTS0202046
• wikiData: Q104990830