7,16-Dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Details

• Internal ID: dc76c6b7-6327-41a6-9cb9-b3ae2476df71
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
• IUPAC Name: 7,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• SMILES (Canonical): CC1C2CCC3C4CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC(=C)C(C)C
• SMILES (Isomeric): CC1C2CCC3C4CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC(=C)C(C)C
• InChI: InChI=1S/C29H48O/c1-18(2)19(3)7-8-20(4)22-9-11-24-25-12-10-23-21(5)26(30)13-14-28(23)17-29(25,28)16-15-27(22,24)6/h18,20-26,30H,3,7-17H2,1-2,4-6H3
• InChI Key: GWOJEBBIUBQRCS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.370516150 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 9.50
• Atomic LogP (AlogP): 7.63
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	-	0.5787	57.87%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5504	55.04%
OATP2B1 inhibitior	-	0.5770	57.70%
OATP1B1 inhibitior	+	0.8436	84.36%
OATP1B3 inhibitior	+	0.8339	83.39%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6522	65.22%
P-glycoprotein inhibitior	-	0.5939	59.39%
P-glycoprotein substrate	-	0.5489	54.89%
CYP3A4 substrate	+	0.6470	64.70%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.6829	68.29%
CYP3A4 inhibition	-	0.8015	80.15%
CYP2C9 inhibition	-	0.7064	70.64%
CYP2C19 inhibition	-	0.7285	72.85%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.8045	80.45%
CYP2C8 inhibition	-	0.7847	78.47%
CYP inhibitory promiscuity	-	0.6252	62.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6425	64.25%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9095	90.95%
Skin irritation	+	0.5384	53.84%
Skin corrosion	-	0.9361	93.61%
Ames mutagenesis	-	0.7006	70.06%
Human Ether-a-go-go-Related Gene inhibition	-	0.6776	67.76%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5872	58.72%
skin sensitisation	+	0.5312	53.12%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7971	79.71%
Acute Oral Toxicity (c)	III	0.7744	77.44%
Estrogen receptor binding	+	0.7798	77.98%
Androgen receptor binding	+	0.7556	75.56%
Thyroid receptor binding	+	0.6413	64.13%
Glucocorticoid receptor binding	+	0.8089	80.89%
Aromatase binding	+	0.6454	64.54%
PPAR gamma	+	0.5753	57.53%
Honey bee toxicity	-	0.7752	77.52%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9947	99.47%

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	99.42%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	96.59%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	92.52%	98.10%
CHEMBL3837	P07711	Cathepsin L	91.72%	96.61%
CHEMBL240	Q12809	HERG	91.37%	89.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.31%	97.09%
CHEMBL233	P35372	Mu opioid receptor	89.59%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.77%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.45%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.22%	96.38%
CHEMBL2581	P07339	Cathepsin D	88.06%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.65%	89.05%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	86.79%	96.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.19%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.45%	97.79%
CHEMBL1871	P10275	Androgen Receptor	83.96%	96.43%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.64%	98.33%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	83.33%	95.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.79%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.39%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.28%	99.18%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.88%	99.17%
CHEMBL325	Q13547	Histone deacetylase 1	81.72%	95.92%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.61%	99.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.26%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.00%	92.62%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 162962733
• LOTUS: LTS0236390
• wikiData: Q105022588