2-(12a-methoxy-7,10a,10b-trimethyl-8-propan-2-yl-7-propyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-3-yl)propan-2-ol

Details

• Internal ID: 37181f75-75f6-4cf9-a21c-707c0f3678ba
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: 2-(12a-methoxy-7,10a,10b-trimethyl-8-propan-2-yl-7-propyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-3-yl)propan-2-ol
• SMILES (Canonical): CCCC1(C(CCC2(C1CCC3C2(CCC4(C3OC(CC4)C(C)(C)O)OC)C)C)C(C)C)C
• SMILES (Isomeric): CCCC1(C(CCC2(C1CCC3C2(CCC4(C3OC(CC4)C(C)(C)O)OC)C)C)C(C)C)C
• InChI: InChI=1S/C30H54O3/c1-10-15-27(6)21(20(2)3)13-16-29(8)23(27)12-11-22-25-30(32-9,19-18-28(22,29)7)17-14-24(33-25)26(4,5)31/h20-25,31H,10-19H2,1-9H3
• InChI Key: HWLRLLQTJDVUCV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₄O₃
• Molecular Weight: 462.70 g/mol
• Exact Mass: 462.40729558 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 7.40
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6602	66.02%
OATP2B1 inhibitior	-	0.7175	71.75%
OATP1B1 inhibitior	+	0.8629	86.29%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6039	60.39%
P-glycoprotein inhibitior	-	0.6514	65.14%
P-glycoprotein substrate	-	0.6087	60.87%
CYP3A4 substrate	+	0.6675	66.75%
CYP2C9 substrate	-	0.5716	57.16%
CYP2D6 substrate	-	0.7242	72.42%
CYP3A4 inhibition	-	0.6955	69.55%
CYP2C9 inhibition	-	0.6941	69.41%
CYP2C19 inhibition	-	0.7451	74.51%
CYP2D6 inhibition	-	0.9300	93.00%
CYP1A2 inhibition	-	0.8519	85.19%
CYP2C8 inhibition	+	0.5316	53.16%
CYP inhibitory promiscuity	-	0.8480	84.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7359	73.59%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9006	90.06%
Skin irritation	-	0.7482	74.82%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.5628	56.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4544	45.44%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6129	61.29%
skin sensitisation	-	0.7486	74.86%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5905	59.05%
Acute Oral Toxicity (c)	III	0.6463	64.63%
Estrogen receptor binding	+	0.8032	80.32%
Androgen receptor binding	+	0.6889	68.89%
Thyroid receptor binding	+	0.6467	64.67%
Glucocorticoid receptor binding	+	0.7657	76.57%
Aromatase binding	+	0.7426	74.26%
PPAR gamma	+	0.6015	60.15%
Honey bee toxicity	-	0.7303	73.03%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8545	85.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.60%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.40%	96.61%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	95.31%	96.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.22%	91.11%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	93.04%	100.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.57%	95.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.25%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.41%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.28%	89.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.98%	92.62%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.23%	97.47%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	87.20%	96.25%
CHEMBL2581	P07339	Cathepsin D	87.08%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.97%	96.77%
CHEMBL1871	P10275	Androgen Receptor	86.85%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.29%	97.14%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.39%	92.86%
CHEMBL3837	P07711	Cathepsin L	85.17%	96.61%
CHEMBL4072	P07858	Cathepsin B	85.08%	93.67%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.95%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.44%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.42%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.05%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.72%	95.89%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	83.53%	93.85%
CHEMBL259	P32245	Melanocortin receptor 4	82.96%	95.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.63%	93.04%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.45%	96.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.44%	95.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.39%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.29%	86.33%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.13%	99.18%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.19%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.15%	96.38%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.96%	98.05%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.75%	82.50%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.49%	92.78%

Plants that contains it

• Aglaia foveolata

Cross-Links

• PubChem: 162851275
• LOTUS: LTS0052445
• wikiData: Q105034702