[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] formate

Details

• Internal ID: 38a49a71-2efe-4b02-8c78-555aed9d0b41
• 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,5R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] formate
• SMILES (Canonical): CC(CCC(C)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC=O)C)C
• SMILES (Isomeric): C[C@H](CC[C@@H](C)C(=C)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=O)C)C
• InChI: InChI=1S/C32H52O2/c1-21(2)22(3)9-10-23(4)24-13-15-30(8)26-12-11-25-28(5,6)27(34-20-33)14-16-31(25)19-32(26,31)18-17-29(24,30)7/h20,22-27H,1,9-19H2,2-8H3/t22-,23-,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1
• InChI Key: FEOYVNADIQNWQG-JWOVXNMDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 11.00
• Atomic LogP (AlogP): 8.60
• H-Bond Acceptor: 2
• 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	+	0.9968	99.68%
Caco-2	-	0.6382	63.82%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6138	61.38%
OATP2B1 inhibitior	-	0.7122	71.22%
OATP1B1 inhibitior	+	0.8539	85.39%
OATP1B3 inhibitior	-	0.4397	43.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8080	80.80%
P-glycoprotein inhibitior	-	0.4940	49.40%
P-glycoprotein substrate	-	0.5803	58.03%
CYP3A4 substrate	+	0.6616	66.16%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.8071	80.71%
CYP3A4 inhibition	-	0.8011	80.11%
CYP2C9 inhibition	-	0.8054	80.54%
CYP2C19 inhibition	+	0.6212	62.12%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.7962	79.62%
CYP2C8 inhibition	+	0.4854	48.54%
CYP inhibitory promiscuity	-	0.6805	68.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5557	55.57%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9316	93.16%
Skin irritation	-	0.5317	53.17%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.7482	74.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.8008	80.08%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.7088	70.88%
skin sensitisation	+	0.5763	57.63%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7322	73.22%
Estrogen receptor binding	+	0.7960	79.60%
Androgen receptor binding	+	0.7509	75.09%
Thyroid receptor binding	+	0.6155	61.55%
Glucocorticoid receptor binding	+	0.7752	77.52%
Aromatase binding	+	0.7554	75.54%
PPAR gamma	+	0.6891	68.91%
Honey bee toxicity	-	0.6341	63.41%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
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	98.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.25%	98.95%
CHEMBL233	P35372	Mu opioid receptor	90.27%	97.93%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.19%	98.75%
CHEMBL3837	P07711	Cathepsin L	90.14%	96.61%
CHEMBL284	P27487	Dipeptidyl peptidase IV	89.46%	95.69%
CHEMBL240	Q12809	HERG	88.45%	89.76%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.32%	94.78%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.77%	90.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.30%	93.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.12%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.04%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.00%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.64%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.45%	94.45%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	85.20%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.89%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.71%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.48%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.33%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.07%	100.00%
CHEMBL268	P43235	Cathepsin K	81.48%	96.85%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.37%	89.50%
CHEMBL1937	Q92769	Histone deacetylase 2	81.37%	94.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.23%	96.47%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.34%	92.62%
CHEMBL236	P41143	Delta opioid receptor	80.19%	99.35%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.04%	97.47%

Plants that contains it

• Tillandsia fasciculata

Cross-Links

• PubChem: 101130233
• LOTUS: LTS0245981
• wikiData: Q104994102