[(1S,3aR,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-5-propan-2-yloct-5-en-2-yl]-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methanol

Details

• Internal ID: dac29790-7808-4760-8e4a-0d98ae39aa4e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-dimethyl-6-[(2R)-5-propan-2-yloct-5-en-2-yl]-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methanol
• SMILES (Canonical): CCC=C(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC4CO)C)C)C(C)C
• SMILES (Isomeric): CCC=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]4CO)C)C)C(C)C
• InChI: InChI=1S/C30H52O/c1-7-8-22(20(2)3)10-9-21(4)25-13-14-27-24-11-12-26-23(19-31)15-17-30(26,6)28(24)16-18-29(25,27)5/h8,20-21,23-28,31H,7,9-19H2,1-6H3/t21-,23-,24+,25-,26+,27+,28+,29-,30+/m1/s1
• InChI Key: ZTFLQBFDIULXLJ-YKLORTJJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.401816278 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 10.10
• Atomic LogP (AlogP): 8.27
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.5137	51.37%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.7127	71.27%
OATP2B1 inhibitior	-	0.5777	57.77%
OATP1B1 inhibitior	+	0.8156	81.56%
OATP1B3 inhibitior	+	0.8585	85.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7717	77.17%
P-glycoprotein inhibitior	-	0.4426	44.26%
P-glycoprotein substrate	-	0.6362	63.62%
CYP3A4 substrate	+	0.6702	67.02%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.7140	71.40%
CYP2C9 inhibition	-	0.6026	60.26%
CYP2C19 inhibition	-	0.6853	68.53%
CYP2D6 inhibition	-	0.8802	88.02%
CYP1A2 inhibition	-	0.8234	82.34%
CYP2C8 inhibition	-	0.7334	73.34%
CYP inhibitory promiscuity	+	0.7513	75.13%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6249	62.49%
Eye corrosion	-	0.9758	97.58%
Eye irritation	-	0.9519	95.19%
Skin irritation	-	0.7517	75.17%
Skin corrosion	-	0.9680	96.80%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6427	64.27%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6130	61.30%
skin sensitisation	+	0.6074	60.74%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8217	82.17%
Acute Oral Toxicity (c)	III	0.5706	57.06%
Estrogen receptor binding	+	0.7301	73.01%
Androgen receptor binding	+	0.6617	66.17%
Thyroid receptor binding	+	0.6633	66.33%
Glucocorticoid receptor binding	+	0.7689	76.89%
Aromatase binding	-	0.5439	54.39%
PPAR gamma	-	0.4910	49.10%
Honey bee toxicity	-	0.7217	72.17%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.34%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.67%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.16%	96.09%
CHEMBL233	P35372	Mu opioid receptor	94.39%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	93.67%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.47%	97.09%
CHEMBL236	P41143	Delta opioid receptor	93.28%	99.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.93%	94.45%
CHEMBL240	Q12809	HERG	92.90%	89.76%
CHEMBL226	P30542	Adenosine A1 receptor	92.64%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.54%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.70%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.95%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.89%	98.05%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.14%	89.05%
CHEMBL2581	P07339	Cathepsin D	88.46%	98.95%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.88%	95.58%
CHEMBL202	P00374	Dihydrofolate reductase	87.83%	89.92%
CHEMBL3837	P07711	Cathepsin L	87.68%	96.61%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.53%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.69%	92.86%
CHEMBL2996	Q05655	Protein kinase C delta	86.16%	97.79%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	85.86%	81.88%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.29%	92.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.88%	92.88%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.52%	97.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.28%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.15%	95.50%
CHEMBL4581	P52732	Kinesin-like protein 1	83.89%	93.18%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	83.72%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.16%	82.69%
CHEMBL321	P14780	Matrix metalloproteinase 9	82.55%	92.12%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.44%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.93%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.63%	93.56%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.97%	95.34%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.35%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162909161
• LOTUS: LTS0151840
• wikiData: Q105382900