2-[[17-[1,5-dihydroxy-5-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: ab4aba68-cd70-424e-9605-d9175ce60d16
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 2-[[17-[1,5-dihydroxy-5-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C)C(CCC(CO)C1C(CC2C1(CC=C3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)(C(C)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): CC(C)C(CCC(CO)C1C(CC2C1(CC=C3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)(C(C)OC6C(C(C(C(O6)CO)O)O)O)O
• InChI: InChI=1S/C41H68O15/c1-19(2)41(52,20(3)53-37-35(50)33(48)31(46)28(17-43)55-37)13-8-21(16-42)30-27(45)15-26-24-7-6-22-14-23(9-11-39(22,4)25(24)10-12-40(26,30)5)54-38-36(51)34(49)32(47)29(18-44)56-38/h7,10,19-23,26-38,42-52H,6,8-9,11-18H2,1-5H3
• InChI Key: RKNPGXWOXOEOTP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₈O₁₅
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.45582146 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.38
• H-Bond Acceptor: 15
• H-Bond Donor: 11
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7547	75.47%
Caco-2	-	0.8769	87.69%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7664	76.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8425	84.25%
OATP1B3 inhibitior	-	0.2571	25.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5345	53.45%
P-glycoprotein inhibitior	+	0.7118	71.18%
P-glycoprotein substrate	+	0.6137	61.37%
CYP3A4 substrate	+	0.7193	71.93%
CYP2C9 substrate	-	0.8010	80.10%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	-	0.9485	94.85%
CYP2C9 inhibition	-	0.8767	87.67%
CYP2C19 inhibition	-	0.9161	91.61%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.9112	91.12%
CYP2C8 inhibition	+	0.6541	65.41%
CYP inhibitory promiscuity	-	0.9421	94.21%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6022	60.22%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9126	91.26%
Skin irritation	-	0.5835	58.35%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.6848	68.48%
Human Ether-a-go-go-Related Gene inhibition	+	0.7851	78.51%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5922	59.22%
skin sensitisation	-	0.8992	89.92%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6675	66.75%
Acute Oral Toxicity (c)	III	0.5598	55.98%
Estrogen receptor binding	+	0.8258	82.58%
Androgen receptor binding	+	0.7203	72.03%
Thyroid receptor binding	-	0.5335	53.35%
Glucocorticoid receptor binding	+	0.5835	58.35%
Aromatase binding	+	0.6267	62.67%
PPAR gamma	+	0.7266	72.66%
Honey bee toxicity	-	0.6771	67.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9262	92.62%

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	98.52%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.92%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.87%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	97.57%	94.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.97%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.78%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	93.13%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.02%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.55%	98.05%
CHEMBL226	P30542	Adenosine A1 receptor	91.36%	95.93%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.17%	94.62%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	89.03%	94.97%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.97%	94.08%
CHEMBL2581	P07339	Cathepsin D	87.33%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.70%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.00%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.78%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.59%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.98%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.96%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.79%	94.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.72%	97.29%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.62%	97.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.11%	86.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.65%	96.90%

Plants that contains it

• Decaneuropsis cumingiana

Cross-Links

• PubChem: 75235311
• LOTUS: LTS0236430
• wikiData: Q105238585