(5R,5'R,8S,9S,10R,12R,14R,26R,30S,33R,35S)-33-(1,3-dihydroxy-3-methylbutyl)-3',8,10,33-tetrahydroxy-5'-(hydroxymethyl)-5,5',9,11,26,34-hexamethylspiro[13,32-dioxa-2,23-diazaundecacyclo[22.19.0.03,22.05,20.06,17.09,16.010,14.026,42.027,39.030,35.030,38]tritetraconta-1,3(22),15,23,37-pentaene-12,2'-oxolane]-29-one

Details

• Internal ID: fb0a2e44-6851-45b2-8113-1875ca8c0144
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (5R,5'R,8S,9S,10R,12R,14R,26R,30S,33R,35S)-33-(1,3-dihydroxy-3-methylbutyl)-3',8,10,33-tetrahydroxy-5'-(hydroxymethyl)-5,5',9,11,26,34-hexamethylspiro[13,32-dioxa-2,23-diazaundecacyclo[22.19.0.03,22.05,20.06,17.09,16.010,14.026,42.027,39.030,35.030,38]tritetraconta-1,3(22),15,23,37-pentaene-12,2'-oxolane]-29-one
• InChI: InChI=1S/C54H76N2O11/c1-26-32-13-14-33-30-11-9-28-15-37-40(21-49(28,7)35(30)18-42(59)51(32,33)25-65-53(26,64)43(60)22-46(3,4)62)56-38-16-29-10-12-31-34(48(29,6)20-39(38)55-37)17-41(58)50(8)36(31)19-45-52(50,63)27(2)54(66-45)44(61)23-47(5,24-57)67-54/h14,19,26-32,34-35,41,43-45,57-58,60-64H,9-13,15-18,20-25H2,1-8H3/t26?,27?,28?,29?,30?,31?,32-,34?,35?,41-,43?,44?,45+,47+,48+,49+,50-,51-,52-,53+,54+/m0/s1
• InChI Key: XLBCKHQLKVRGAX-BEGQDNDRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₇₆N₂O₁₁
• Molecular Weight: 929.20 g/mol
• Exact Mass: 928.54491124 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 4.46
• H-Bond Acceptor: 13
• H-Bond Donor: 7
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9563	95.63%
Caco-2	-	0.8587	85.87%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5016	50.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8329	83.29%
OATP1B3 inhibitior	+	0.9094	90.94%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9404	94.04%
P-glycoprotein inhibitior	+	0.7519	75.19%
P-glycoprotein substrate	+	0.7560	75.60%
CYP3A4 substrate	+	0.7517	75.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8459	84.59%
CYP3A4 inhibition	-	0.8876	88.76%
CYP2C9 inhibition	-	0.8752	87.52%
CYP2C19 inhibition	-	0.8760	87.60%
CYP2D6 inhibition	-	0.9032	90.32%
CYP1A2 inhibition	-	0.6716	67.16%
CYP2C8 inhibition	+	0.7830	78.30%
CYP inhibitory promiscuity	-	0.8801	88.01%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5157	51.57%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9027	90.27%
Skin irritation	-	0.6918	69.18%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6807	68.07%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8410	84.10%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.8552	85.52%
Acute Oral Toxicity (c)	III	0.6768	67.68%
Estrogen receptor binding	+	0.7863	78.63%
Androgen receptor binding	+	0.7770	77.70%
Thyroid receptor binding	+	0.5951	59.51%
Glucocorticoid receptor binding	+	0.7677	76.77%
Aromatase binding	+	0.6533	65.33%
PPAR gamma	+	0.8059	80.59%
Honey bee toxicity	-	0.6673	66.73%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5638	56.38%
Fish aquatic toxicity	+	0.9222	92.22%

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	98.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.34%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.12%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.18%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.21%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.34%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	93.34%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.83%	86.33%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	92.11%	98.46%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.94%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.66%	96.77%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.16%	89.05%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.12%	86.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.93%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.66%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.49%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.27%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.73%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.19%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.87%	97.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.61%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.39%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.33%	96.90%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.20%	96.39%
CHEMBL3401	O75469	Pregnane X receptor	81.65%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.42%	95.89%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	81.00%	93.85%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11969585
• LOTUS: LTS0086434
• wikiData: Q105329857