17-(4-Methoxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

Details

• Internal ID: 7a293200-3950-4457-98d1-8261f57c5fe4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 17-(4-methoxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
• InChI: InChI=1S/C31H48O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,13,18,21-23,26H,11-12,14-17,19H2,1-9H3
• InChI Key: WISSQECJGFKWLU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₂
• Molecular Weight: 452.70 g/mol
• Exact Mass: 452.365430770 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 8.09
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6346	63.46%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7013	70.13%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8507	85.07%
OATP1B3 inhibitior	+	0.8015	80.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7940	79.40%
P-glycoprotein inhibitior	+	0.7837	78.37%
P-glycoprotein substrate	-	0.5509	55.09%
CYP3A4 substrate	+	0.6688	66.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8120	81.20%
CYP3A4 inhibition	-	0.8416	84.16%
CYP2C9 inhibition	-	0.8413	84.13%
CYP2C19 inhibition	-	0.5288	52.88%
CYP2D6 inhibition	-	0.9510	95.10%
CYP1A2 inhibition	-	0.9111	91.11%
CYP2C8 inhibition	+	0.6071	60.71%
CYP inhibitory promiscuity	-	0.6375	63.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9620	96.20%
Carcinogenicity (trinary)	Non-required	0.5206	52.06%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9493	94.93%
Skin irritation	-	0.5528	55.28%
Skin corrosion	-	0.9829	98.29%
Ames mutagenesis	-	0.6637	66.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7567	75.67%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6320	63.20%
skin sensitisation	+	0.5222	52.22%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4895	48.95%
Acute Oral Toxicity (c)	III	0.8048	80.48%
Estrogen receptor binding	+	0.7622	76.22%
Androgen receptor binding	+	0.7069	70.69%
Thyroid receptor binding	+	0.8035	80.35%
Glucocorticoid receptor binding	+	0.8010	80.10%
Aromatase binding	+	0.7176	71.76%
PPAR gamma	+	0.6043	60.43%
Honey bee toxicity	-	0.6450	64.50%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9886	98.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.12%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.70%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.01%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.98%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.25%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.31%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.48%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.87%	91.71%

Plants that contains it

• Cornus walteri

Cross-Links

• PubChem: 75597737
• LOTUS: LTS0203949
• wikiData: Q105306477