10,13-dimethyl-17-(5,5,6-trimethylhept-6-en-3-yn-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Details

• Internal ID: da0735c5-cd1c-4bef-aef5-4f128a0168a7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
• IUPAC Name: 10,13-dimethyl-17-(5,5,6-trimethylhept-6-en-3-yn-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CC(C#CC(C)(C)C(=C)C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
• SMILES (Isomeric): CC(C#CC(C)(C)C(=C)C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
• InChI: InChI=1S/C29H44O/c1-19(2)27(4,5)15-12-20(3)24-10-11-25-23-9-8-21-18-22(30)13-16-28(21,6)26(23)14-17-29(24,25)7/h9,20-22,24-26,30H,1,8,10-11,13-14,16-18H2,2-7H3
• InChI Key: DVYXTXNYAJSGGQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O
• Molecular Weight: 408.70 g/mol
• Exact Mass: 408.339216023 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 8.20
• Atomic LogP (AlogP): 7.17
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.5742	57.42%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4718	47.18%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8501	85.01%
OATP1B3 inhibitior	+	0.8078	80.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7910	79.10%
P-glycoprotein inhibitior	-	0.5738	57.38%
P-glycoprotein substrate	+	0.6109	61.09%
CYP3A4 substrate	+	0.6678	66.78%
CYP2C9 substrate	+	0.5811	58.11%
CYP2D6 substrate	-	0.7194	71.94%
CYP3A4 inhibition	-	0.8126	81.26%
CYP2C9 inhibition	-	0.7149	71.49%
CYP2C19 inhibition	+	0.6590	65.90%
CYP2D6 inhibition	-	0.9268	92.68%
CYP1A2 inhibition	-	0.8554	85.54%
CYP2C8 inhibition	-	0.6995	69.95%
CYP inhibitory promiscuity	-	0.6380	63.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5710	57.10%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9452	94.52%
Skin irritation	+	0.6092	60.92%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7679	76.79%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6447	64.47%
skin sensitisation	+	0.5166	51.66%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.6286	62.86%
Acute Oral Toxicity (c)	III	0.8070	80.70%
Estrogen receptor binding	+	0.7502	75.02%
Androgen receptor binding	+	0.5298	52.98%
Thyroid receptor binding	+	0.7329	73.29%
Glucocorticoid receptor binding	+	0.7343	73.43%
Aromatase binding	+	0.5443	54.43%
PPAR gamma	+	0.5562	55.62%
Honey bee toxicity	-	0.7233	72.33%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	99.14%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.10%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.39%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.29%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.20%	96.09%
CHEMBL1871	P10275	Androgen Receptor	90.27%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.04%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	89.89%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.87%	93.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.47%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.29%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.98%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.70%	96.38%
CHEMBL2581	P07339	Cathepsin D	85.58%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.25%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.52%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	83.04%	99.43%
CHEMBL221	P23219	Cyclooxygenase-1	82.57%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.06%	97.21%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.46%	99.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.45%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.22%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.04%	85.31%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 85574907
• LOTUS: LTS0233379
• wikiData: Q104990436