17-(4-methoxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Details

• Internal ID: 2584e62f-f73d-431b-b327-ffe558b1ad37
• 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-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• InChI: InChI=1S/C31H52O2/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/h10,18,21-24,26-27,32H,11-17,19H2,1-9H3
• InChI Key: CMYFKSGATOJENB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₂
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.396730897 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 7.96
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.5654	56.54%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6640	66.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8574	85.74%
OATP1B3 inhibitior	+	0.9151	91.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7575	75.75%
P-glycoprotein inhibitior	+	0.5902	59.02%
P-glycoprotein substrate	-	0.5827	58.27%
CYP3A4 substrate	+	0.6672	66.72%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7010	70.10%
CYP3A4 inhibition	-	0.8628	86.28%
CYP2C9 inhibition	-	0.7683	76.83%
CYP2C19 inhibition	-	0.5785	57.85%
CYP2D6 inhibition	-	0.9331	93.31%
CYP1A2 inhibition	-	0.8490	84.90%
CYP2C8 inhibition	+	0.5571	55.71%
CYP inhibitory promiscuity	-	0.6199	61.99%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6069	60.69%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9480	94.80%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9614	96.14%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8233	82.33%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5783	57.83%
skin sensitisation	-	0.6017	60.17%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7509	75.09%
Acute Oral Toxicity (c)	III	0.7015	70.15%
Estrogen receptor binding	+	0.7828	78.28%
Androgen receptor binding	+	0.7540	75.40%
Thyroid receptor binding	+	0.7617	76.17%
Glucocorticoid receptor binding	+	0.8096	80.96%
Aromatase binding	+	0.7310	73.10%
PPAR gamma	+	0.5879	58.79%
Honey bee toxicity	-	0.6769	67.69%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9742	97.42%

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	98.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.20%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.33%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.79%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.42%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.01%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.65%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.53%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.35%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.08%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.50%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.77%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	80.73%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.39%	100.00%

Plants that contains it

• Cornus walteri

Cross-Links

• PubChem: 75597738
• LOTUS: LTS0219290
• wikiData: Q104965385