[(1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12R,12aS)-2-acetyl-7-ethyl-1-formyl-12-hydroxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxypentanoate

Details

• Internal ID: 0ab89e80-5ae8-4a05-acb2-0831bead690c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
• IUPAC Name: [(1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12R,12aS)-2-acetyl-7-ethyl-1-formyl-12-hydroxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxypentanoate
• InChI: InChI=1S/C32H52O6/c1-8-20(35)15-27(37)38-22-16-25-31(6)14-11-23-29(4,9-2)12-10-13-30(23,5)24(31)17-26(36)32(25,7)21(18-33)28(22)19(3)34/h18,20-26,28,35-36H,8-17H2,1-7H3/t20-,21-,22+,23-,24+,25-,26+,28-,29-,30-,31+,32+/m0/s1
• InChI Key: WSRCYAVUDSOXNB-ZDYJGQIFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₆
• Molecular Weight: 532.80 g/mol
• Exact Mass: 532.37638937 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.51
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	-	0.7024	70.24%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7377	73.77%
OATP2B1 inhibitior	-	0.5715	57.15%
OATP1B1 inhibitior	+	0.8600	86.00%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8895	88.95%
P-glycoprotein inhibitior	+	0.6925	69.25%
P-glycoprotein substrate	+	0.5782	57.82%
CYP3A4 substrate	+	0.6977	69.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8356	83.56%
CYP3A4 inhibition	-	0.5520	55.20%
CYP2C9 inhibition	-	0.9224	92.24%
CYP2C19 inhibition	-	0.9291	92.91%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	-	0.8757	87.57%
CYP2C8 inhibition	+	0.5388	53.88%
CYP inhibitory promiscuity	-	0.9443	94.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7096	70.96%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9257	92.57%
Skin irritation	+	0.5786	57.86%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	-	0.7218	72.18%
Human Ether-a-go-go-Related Gene inhibition	+	0.6582	65.82%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.7442	74.42%
skin sensitisation	-	0.8804	88.04%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8328	83.28%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7006	70.06%
Acute Oral Toxicity (c)	III	0.4689	46.89%
Estrogen receptor binding	+	0.7878	78.78%
Androgen receptor binding	+	0.6452	64.52%
Thyroid receptor binding	-	0.5279	52.79%
Glucocorticoid receptor binding	+	0.7848	78.48%
Aromatase binding	+	0.7051	70.51%
PPAR gamma	+	0.6466	64.66%
Honey bee toxicity	-	0.6809	68.09%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9914	99.14%

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	97.64%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.73%	96.38%
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.80%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.40%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	92.73%	98.75%
CHEMBL237	P41145	Kappa opioid receptor	92.56%	98.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.33%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.25%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	91.49%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.33%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	90.23%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.20%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.76%	82.69%
CHEMBL233	P35372	Mu opioid receptor	89.70%	97.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.13%	96.47%
CHEMBL236	P41143	Delta opioid receptor	86.33%	99.35%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.16%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.83%	92.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.51%	97.28%
CHEMBL5255	O00206	Toll-like receptor 4	85.37%	92.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.24%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.99%	100.00%
CHEMBL268	P43235	Cathepsin K	84.95%	96.85%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.90%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.31%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.18%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.45%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.45%	95.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.36%	97.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.13%	100.00%
CHEMBL3524	P56524	Histone deacetylase 4	81.02%	92.97%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.92%	94.33%
CHEMBL2514	O95665	Neurotensin receptor 2	80.41%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.09%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162973100
• LOTUS: LTS0033794
• wikiData: Q105312050