Skimmiwallin

Details

• Internal ID: d0bbb2b8-b97b-45c9-ac89-a9005dc00130
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6,6-dimethyl-5-methylideneoctan-2-yl]-6-methoxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
• SMILES (Canonical): CCC(C)(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC)C)C
• SMILES (Isomeric): CCC(C)(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC)C)C
• InChI: InChI=1S/C34H58O/c1-11-29(4,5)24(3)13-12-23(2)25-16-18-32(9)27-15-14-26-30(6,7)28(35-10)17-19-33(26)22-34(27,33)21-20-31(25,32)8/h23,25-28H,3,11-22H2,1-2,4-10H3/t23-,25-,26+,27+,28+,31-,32+,33-,34+/m1/s1
• InChI Key: GEWNPPZQNRRKRJ-WHSFMCTISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₈O
• Molecular Weight: 482.80 g/mol
• Exact Mass: 482.448766469 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 11.90
• Atomic LogP (AlogP): 9.85
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	-	0.5348	53.48%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4961	49.61%
OATP2B1 inhibitior	-	0.5731	57.31%
OATP1B1 inhibitior	+	0.8301	83.01%
OATP1B3 inhibitior	+	0.9102	91.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9060	90.60%
P-glycoprotein inhibitior	-	0.4678	46.78%
P-glycoprotein substrate	-	0.5373	53.73%
CYP3A4 substrate	+	0.6835	68.35%
CYP2C9 substrate	-	0.5904	59.04%
CYP2D6 substrate	-	0.7137	71.37%
CYP3A4 inhibition	-	0.7713	77.13%
CYP2C9 inhibition	-	0.7176	71.76%
CYP2C19 inhibition	-	0.5625	56.25%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.7456	74.56%
CYP2C8 inhibition	+	0.5574	55.74%
CYP inhibitory promiscuity	+	0.5527	55.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9120	91.20%
Carcinogenicity (trinary)	Non-required	0.5953	59.53%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.8995	89.95%
Skin irritation	-	0.6298	62.98%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3596	35.96%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6267	62.67%
skin sensitisation	+	0.5184	51.84%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7539	75.39%
Acute Oral Toxicity (c)	III	0.6039	60.39%
Estrogen receptor binding	+	0.7374	73.74%
Androgen receptor binding	+	0.7609	76.09%
Thyroid receptor binding	+	0.6234	62.34%
Glucocorticoid receptor binding	+	0.6946	69.46%
Aromatase binding	+	0.7010	70.10%
PPAR gamma	+	0.6023	60.23%
Honey bee toxicity	-	0.5883	58.83%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9959	99.59%

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	99.79%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.36%	91.11%
CHEMBL240	Q12809	HERG	96.10%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.94%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.82%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.80%	94.45%
CHEMBL233	P35372	Mu opioid receptor	92.09%	97.93%
CHEMBL2996	Q05655	Protein kinase C delta	91.76%	97.79%
CHEMBL2581	P07339	Cathepsin D	90.15%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.98%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.85%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.87%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.37%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.67%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.65%	95.89%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	86.65%	93.85%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.42%	92.86%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.35%	94.78%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.73%	90.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.54%	82.69%
CHEMBL3837	P07711	Cathepsin L	85.40%	96.61%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.16%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.94%	93.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.43%	91.03%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.92%	95.17%
CHEMBL206	P03372	Estrogen receptor alpha	83.54%	97.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.21%	95.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.06%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.93%	99.18%
CHEMBL220	P22303	Acetylcholinesterase	82.81%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.22%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.02%	96.77%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.93%	97.29%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.70%	89.05%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.65%	95.34%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.61%	96.25%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.56%	95.71%
CHEMBL1937	Q92769	Histone deacetylase 2	81.47%	94.75%
CHEMBL236	P41143	Delta opioid receptor	80.37%	99.35%
CHEMBL1902	P62942	FK506-binding protein 1A	80.12%	97.05%

Plants that contains it

• Cocos nucifera
• Skimmia arborescens

Cross-Links

• PubChem: 102003023
• LOTUS: LTS0112439
• wikiData: Q105007394