[15-(5,6-Dimethylhept-6-en-2-yl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

• Internal ID: 7109e96c-e78d-4d95-b023-50d2f6fafbc8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES (Canonical): CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1OC(=O)C)C)C(C)CCC(C)C(=C)C)C
• SMILES (Isomeric): CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1OC(=O)C)C)C(C)CCC(C)C(=C)C)C
• InChI: InChI=1S/C32H52O2/c1-20(2)21(3)9-10-22(4)25-13-15-30(8)28-12-11-26-23(5)27(34-24(6)33)14-16-31(26)19-32(28,31)18-17-29(25,30)7/h21-23,25-28H,1,9-19H2,2-8H3
• InChI Key: JJCJUFBGQPOYDU-UHFFFAOYSA-N
• Popularity: 2 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: 10.60
• Atomic LogP (AlogP): 8.60
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	-	0.6410	64.10%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5304	53.04%
OATP2B1 inhibitior	-	0.5676	56.76%
OATP1B1 inhibitior	+	0.8626	86.26%
OATP1B3 inhibitior	-	0.2721	27.21%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8400	84.00%
P-glycoprotein inhibitior	-	0.4510	45.10%
P-glycoprotein substrate	-	0.5787	57.87%
CYP3A4 substrate	+	0.6870	68.70%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.7391	73.91%
CYP2C9 inhibition	-	0.8315	83.15%
CYP2C19 inhibition	+	0.5798	57.98%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	-	0.7553	75.53%
CYP2C8 inhibition	-	0.5658	56.58%
CYP inhibitory promiscuity	-	0.7079	70.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5397	53.97%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.5229	52.29%
Skin corrosion	-	0.9751	97.51%
Ames mutagenesis	-	0.7182	71.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.3786	37.86%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6592	65.92%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6408	64.08%
Acute Oral Toxicity (c)	III	0.8102	81.02%
Estrogen receptor binding	+	0.7380	73.80%
Androgen receptor binding	+	0.7592	75.92%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7200	72.00%
Aromatase binding	+	0.6691	66.91%
PPAR gamma	+	0.6395	63.95%
Honey bee toxicity	-	0.6922	69.22%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6055	60.55%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.27%	97.25%
CHEMBL233	P35372	Mu opioid receptor	93.56%	97.93%
CHEMBL2581	P07339	Cathepsin D	93.03%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.52%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	90.24%	91.19%
CHEMBL3837	P07711	Cathepsin L	90.07%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.77%	96.95%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	87.67%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.55%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	86.83%	97.79%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.69%	96.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.20%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.56%	93.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.84%	95.71%
CHEMBL1937	Q92769	Histone deacetylase 2	83.47%	94.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.41%	89.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.31%	91.24%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.01%	95.58%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.44%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.43%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.15%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.47%	82.69%

Plants that contains it

• Goniophlebium mengtzeense

Cross-Links

• PubChem: 163098063
• LOTUS: LTS0105663
• wikiData: Q105129553