Cornusalterin C

Details

• Internal ID: bc762909-aaf5-4e18-b2f6-fee95f0cc70b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,5R,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• InChI: InChI=1S/C31H54O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-26,32H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25-,26-,29+,30-,31+/m0/s1
• InChI Key: AHAJUDPVPSLOAM-FJDYEYILSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₄O₂
• Molecular Weight: 458.80 g/mol
• Exact Mass: 458.412380961 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 8.04
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• CHEBI:70111
• (3beta,13alpha,14beta,17alpha,20S,23E)-25-methoxylanost-23-en-3-ol
• (3S,5R,8R,9S,10R,13S,14R,17S)-17-((E,2S)-6-methoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol
• (3S,5R,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• (3S,8R,9S,10R,13S,14R,17S)-17-((E,2S)-6-methoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol
• (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• RefChem:128046
• Q27138450

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	-	0.5654	56.54%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6268	62.68%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.8555	85.55%
OATP1B3 inhibitior	+	0.8516	85.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8429	84.29%
P-glycoprotein inhibitior	-	0.4620	46.20%
P-glycoprotein substrate	-	0.7101	71.01%
CYP3A4 substrate	+	0.7003	70.03%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.7299	72.99%
CYP3A4 inhibition	-	0.8788	87.88%
CYP2C9 inhibition	-	0.7353	73.53%
CYP2C19 inhibition	-	0.5987	59.87%
CYP2D6 inhibition	-	0.9569	95.69%
CYP1A2 inhibition	-	0.7425	74.25%
CYP2C8 inhibition	-	0.6684	66.84%
CYP inhibitory promiscuity	-	0.7590	75.90%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6677	66.77%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9515	95.15%
Skin irritation	+	0.5053	50.53%
Skin corrosion	-	0.9559	95.59%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6615	66.15%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.5556	55.56%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8786	87.86%
Acute Oral Toxicity (c)	III	0.6970	69.70%
Estrogen receptor binding	+	0.8362	83.62%
Androgen receptor binding	+	0.7365	73.65%
Thyroid receptor binding	+	0.6471	64.71%
Glucocorticoid receptor binding	+	0.7586	75.86%
Aromatase binding	+	0.6815	68.15%
PPAR gamma	+	0.5425	54.25%
Honey bee toxicity	-	0.6192	61.92%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9596	95.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	98.74%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.33%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.39%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.71%	94.45%
CHEMBL233	P35372	Mu opioid receptor	92.36%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.60%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.57%	91.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.66%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.07%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	88.18%	97.79%
CHEMBL1937	Q92769	Histone deacetylase 2	87.19%	94.75%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.69%	96.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.43%	95.89%
CHEMBL2885	P07451	Carbonic anhydrase III	84.62%	87.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.28%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.15%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.94%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.78%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.75%	85.31%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.28%	97.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.97%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.83%	92.62%
CHEMBL204	P00734	Thrombin	82.83%	96.01%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.23%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	81.68%	98.03%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.98%	95.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.82%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.39%	91.07%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.22%	99.18%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.04%	97.29%

Plants that contains it

• Cornus walteri

Cross-Links

• PubChem: 50994223
• NPASS: NPC52840
• LOTUS: LTS0093642
• wikiData: Q27138450