13-methoxy-1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol

Details

• Internal ID: 8a614875-74f1-4e0e-8c04-4e2da87e5c53
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 13-methoxy-1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol
• InChI: InChI=1S/C31H52O3/c1-18-19(2)25-20-16-22(34-9)26-29(6)12-11-24(33)27(3,4)23(29)10-13-31(26,8)30(20,7)15-14-28(25,5)17-21(18)32/h16,18-19,21-26,32-33H,10-15,17H2,1-9H3
• InChI Key: KKBRUUSQYQRRCB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₃
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.39164552 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.62
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	-	0.5712	57.12%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7652	76.52%
OATP2B1 inhibitior	-	0.7167	71.67%
OATP1B1 inhibitior	+	0.8553	85.53%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5287	52.87%
P-glycoprotein inhibitior	-	0.6992	69.92%
P-glycoprotein substrate	-	0.7934	79.34%
CYP3A4 substrate	+	0.6987	69.87%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7010	70.10%
CYP3A4 inhibition	-	0.7868	78.68%
CYP2C9 inhibition	-	0.7729	77.29%
CYP2C19 inhibition	-	0.7421	74.21%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.7886	78.86%
CYP2C8 inhibition	-	0.6870	68.70%
CYP inhibitory promiscuity	-	0.7833	78.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.5979	59.79%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9401	94.01%
Skin irritation	-	0.5507	55.07%
Skin corrosion	-	0.9632	96.32%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4079	40.79%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.5823	58.23%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7229	72.29%
Acute Oral Toxicity (c)	III	0.6764	67.64%
Estrogen receptor binding	+	0.6906	69.06%
Androgen receptor binding	+	0.7122	71.22%
Thyroid receptor binding	+	0.6031	60.31%
Glucocorticoid receptor binding	+	0.7387	73.87%
Aromatase binding	+	0.6941	69.41%
PPAR gamma	+	0.5868	58.68%
Honey bee toxicity	-	0.7881	78.81%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9809	98.09%

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	95.39%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	94.79%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.09%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.33%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.44%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.11%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.85%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.78%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.86%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.49%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.21%	85.30%
CHEMBL1871	P10275	Androgen Receptor	81.84%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.12%	92.94%

Plants that contains it

• Semialarium mexicanum

Cross-Links

• PubChem: 163036957
• LOTUS: LTS0262845
• wikiData: Q105142103