2-[4,5-Dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-(8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 84e5314e-bf16-4a6a-bdac-a9134b559021
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-(8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)O)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)O)C)OC1
• InChI: InChI=1S/C51H82O21/c1-20-10-15-50(63-19-20)24(5)51(62)31(72-50)17-29-27-9-8-25-16-26(11-13-48(25,6)28(27)12-14-49(29,51)7)67-47-43(71-45-38(59)35(56)33(54)22(3)65-45)40(61)42(30(18-52)68-47)70-46-39(60)36(57)41(23(4)66-46)69-44-37(58)34(55)32(53)21(2)64-44/h8,20-24,26-47,52-62H,9-19H2,1-7H3
• InChI Key: FBFJAXUYHGSVFN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₁
• Molecular Weight: 1031.20 g/mol
• Exact Mass: 1030.53485962 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -0.79
• H-Bond Acceptor: 21
• H-Bond Donor: 11
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7196	71.96%
Caco-2	-	0.8849	88.49%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8525	85.25%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9246	92.46%
P-glycoprotein inhibitior	+	0.7406	74.06%
P-glycoprotein substrate	+	0.6441	64.41%
CYP3A4 substrate	+	0.7419	74.19%
CYP2C9 substrate	-	0.7915	79.15%
CYP2D6 substrate	-	0.8348	83.48%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	+	0.7814	78.14%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9058	90.58%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.8970	89.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7826	78.26%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7825	78.25%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.8541	85.41%
Androgen receptor binding	+	0.7612	76.12%
Thyroid receptor binding	+	0.5426	54.26%
Glucocorticoid receptor binding	+	0.6642	66.42%
Aromatase binding	+	0.6607	66.07%
PPAR gamma	+	0.8072	80.72%
Honey bee toxicity	-	0.5765	57.65%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9442	94.42%

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	98.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.28%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.93%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.61%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.78%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.10%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	93.36%	95.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.96%	97.53%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.27%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.24%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.87%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.55%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.19%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	88.12%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.73%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.15%	95.50%
CHEMBL2581	P07339	Cathepsin D	85.95%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	84.96%	92.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.83%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.64%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.39%	86.92%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.50%	97.50%
CHEMBL325	Q13547	Histone deacetylase 1	82.09%	95.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.65%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.15%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.13%	94.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.05%	96.39%

Plants that contains it

• Paris mairei
• Paris polyphylla
• Trachycarpus fortunei
• Trillium erectum

Cross-Links

• PubChem: 12804743
• LOTUS: LTS0093629
• wikiData: Q104992596