(3S,6aR,6bS,8aR,14R,14bS)-14-ethoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

Details

• Internal ID: 8f0ff0da-2916-4f59-a5d0-dd5c8fadd4b1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,6aR,6bS,8aR,14R,14bS)-14-ethoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
• InChI: InChI=1S/C32H54O2/c1-10-34-23-19-21-22-20-27(2,3)15-16-29(22,6)17-18-31(21,8)32(9)14-11-24-28(4,5)25(33)12-13-30(24,7)26(23)32/h19,22-26,33H,10-18,20H2,1-9H3/t22?,23-,24?,25+,26?,29-,30+,31-,32-/m1/s1
• InChI Key: QNMWAFDYDNUEBV-GUFGDXRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₂
• Molecular Weight: 470.80 g/mol
• Exact Mass: 470.412380961 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 8.18
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5411	54.11%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6645	66.45%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8527	85.27%
OATP1B3 inhibitior	+	0.9848	98.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8542	85.42%
P-glycoprotein inhibitior	-	0.6851	68.51%
P-glycoprotein substrate	-	0.8157	81.57%
CYP3A4 substrate	+	0.6747	67.47%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7010	70.10%
CYP3A4 inhibition	-	0.7960	79.60%
CYP2C9 inhibition	-	0.7736	77.36%
CYP2C19 inhibition	-	0.6272	62.72%
CYP2D6 inhibition	-	0.8893	88.93%
CYP1A2 inhibition	-	0.8513	85.13%
CYP2C8 inhibition	-	0.5889	58.89%
CYP inhibitory promiscuity	-	0.5365	53.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9320	93.20%
Skin irritation	-	0.6323	63.23%
Skin corrosion	-	0.9704	97.04%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7199	71.99%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.6012	60.12%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6493	64.93%
Acute Oral Toxicity (c)	III	0.7742	77.42%
Estrogen receptor binding	+	0.7647	76.47%
Androgen receptor binding	+	0.6773	67.73%
Thyroid receptor binding	+	0.6324	63.24%
Glucocorticoid receptor binding	+	0.7696	76.96%
Aromatase binding	+	0.6528	65.28%
PPAR gamma	+	0.5853	58.53%
Honey bee toxicity	-	0.7839	78.39%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6250	62.50%
Fish aquatic toxicity	+	0.9890	98.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.57%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.03%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.46%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.81%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.86%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.45%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.18%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.28%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.92%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.68%	92.94%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.49%	94.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.40%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.64%	92.62%

Plants that contains it

• Launaea arborescens

Cross-Links

• PubChem: 25154764
• LOTUS: LTS0239928
• wikiData: Q105224549