[(3aS,3bR,4R,9aR,9bS,11aR)-2-hydroxy-9a,11a-dimethyl-7-oxo-2-[2-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]propanoyl]-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-4-yl] acetate

Details

• Internal ID: b8b895ec-04da-45b5-a65b-81aec8a7eb9b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: [(3aS,3bR,4R,9aR,9bS,11aR)-2-hydroxy-9a,11a-dimethyl-7-oxo-2-[2-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]propanoyl]-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-4-yl] acetate
• InChI: InChI=1S/C34H46O10S/c1-18(25-16-32(7)29(3,4)42-34(41-25,44-32)17-26(37)45-8)28(38)33(39)15-23-27-22(10-12-31(23,6)43-33)30(5)11-9-21(36)13-20(30)14-24(27)40-19(2)35/h9,11,13,18,22-25,27,39H,10,12,14-17H2,1-8H3/t18?,22-,23-,24+,25+,27+,30-,31+,32+,33?,34-/m0/s1
• InChI Key: QNDVSGWEJMGGQC-IANAVXIYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₆O₁₀S
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.28116883 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 4.42
• H-Bond Acceptor: 11
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9749	97.49%
Caco-2	-	0.8005	80.05%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7435	74.35%
OATP2B1 inhibitior	-	0.7160	71.60%
OATP1B1 inhibitior	+	0.8261	82.61%
OATP1B3 inhibitior	+	0.8644	86.44%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9638	96.38%
P-glycoprotein inhibitior	+	0.8201	82.01%
P-glycoprotein substrate	+	0.7272	72.72%
CYP3A4 substrate	+	0.7365	73.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8880	88.80%
CYP3A4 inhibition	-	0.5734	57.34%
CYP2C9 inhibition	-	0.7739	77.39%
CYP2C19 inhibition	-	0.7475	74.75%
CYP2D6 inhibition	-	0.9157	91.57%
CYP1A2 inhibition	-	0.7806	78.06%
CYP2C8 inhibition	+	0.7719	77.19%
CYP inhibitory promiscuity	-	0.8638	86.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5011	50.11%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9205	92.05%
Skin irritation	-	0.5945	59.45%
Skin corrosion	-	0.9165	91.65%
Ames mutagenesis	-	0.5998	59.98%
Human Ether-a-go-go-Related Gene inhibition	-	0.3603	36.03%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6573	65.73%
skin sensitisation	-	0.8383	83.83%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6518	65.18%
Acute Oral Toxicity (c)	III	0.4138	41.38%
Estrogen receptor binding	+	0.7396	73.96%
Androgen receptor binding	+	0.7687	76.87%
Thyroid receptor binding	+	0.5981	59.81%
Glucocorticoid receptor binding	+	0.7997	79.97%
Aromatase binding	+	0.7472	74.72%
PPAR gamma	+	0.7254	72.54%
Honey bee toxicity	-	0.6992	69.92%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5150	51.50%
Fish aquatic toxicity	+	0.9924	99.24%

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	98.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.84%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.85%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.86%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.73%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.35%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.89%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.58%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.36%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.76%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.57%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.70%	97.28%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.43%	95.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.06%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.83%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	84.16%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.01%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.98%	95.50%

Plants that contains it

• Petunia integrifolia

Cross-Links

• PubChem: 14377803
• LOTUS: LTS0244594
• wikiData: Q104394465