3-[6-[[3-[4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one

Details

• Internal ID: f4e66594-bedf-40c7-beec-aec816172e32
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3-[6-[[3-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
• SMILES (Canonical): CC1CC(=O)OC12CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C
• SMILES (Isomeric): CC1CC(=O)OC12CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C
• InChI: InChI=1S/C61H98O32/c1-22-15-33(67)93-61(22)14-13-59(5)25-7-8-31-57(3,24(25)9-12-60(59,61)6)11-10-32(58(31,4)21-65)88-52-45(79)42(76)38(72)30(87-52)20-82-54-48(35(69)26(66)19-81-54)91-56-50(92-51-44(78)40(74)34(68)23(2)83-51)47(39(73)29(18-64)86-56)89-55-49(43(77)37(71)28(17-63)85-55)90-53-46(80)41(75)36(70)27(16-62)84-53/h22-23,26-32,34-56,62-66,68-80H,7-21H2,1-6H3
• InChI Key: IWXGYPKMKLAAHY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₈O₃₂
• Molecular Weight: 1343.40 g/mol
• Exact Mass: 1342.6041209 g/mol
• Topological Polar Surface Area (TPSA): 501.00 Ų
• XlogP: -5.70
• Atomic LogP (AlogP): -6.61
• H-Bond Acceptor: 32
• H-Bond Donor: 18
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8294	82.94%
Caco-2	-	0.8671	86.71%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8220	82.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8155	81.55%
OATP1B3 inhibitior	+	0.8670	86.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9058	90.58%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.6474	64.74%
CYP3A4 substrate	+	0.7383	73.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.9196	91.96%
CYP2C9 inhibition	-	0.9244	92.44%
CYP2C19 inhibition	-	0.9343	93.43%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.9172	91.72%
CYP2C8 inhibition	+	0.7447	74.47%
CYP inhibitory promiscuity	-	0.9444	94.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5179	51.79%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8989	89.89%
Skin irritation	+	0.5497	54.97%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7993	79.93%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.9231	92.31%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7137	71.37%
Acute Oral Toxicity (c)	I	0.4770	47.70%
Estrogen receptor binding	+	0.8142	81.42%
Androgen receptor binding	+	0.7620	76.20%
Thyroid receptor binding	+	0.5810	58.10%
Glucocorticoid receptor binding	+	0.7347	73.47%
Aromatase binding	+	0.6728	67.28%
PPAR gamma	+	0.8051	80.51%
Honey bee toxicity	-	0.6280	62.80%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9416	94.16%

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	99.04%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.42%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.31%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.57%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.35%	97.25%
CHEMBL233	P35372	Mu opioid receptor	90.17%	97.93%
CHEMBL226	P30542	Adenosine A1 receptor	90.08%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.25%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.95%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	87.81%	97.05%
CHEMBL1951	P21397	Monoamine oxidase A	87.58%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.09%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.82%	86.92%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.66%	95.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.65%	95.83%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.48%	91.24%
CHEMBL259	P32245	Melanocortin receptor 4	85.00%	95.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.67%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.63%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.51%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.28%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	84.15%	94.75%
CHEMBL5255	O00206	Toll-like receptor 4	83.60%	92.50%
CHEMBL1871	P10275	Androgen Receptor	82.92%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.87%	91.07%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.74%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.70%	94.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.33%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	80.81%	94.45%

Plants that contains it

• Scilla luciliae

Cross-Links

• PubChem: 85092377
• LOTUS: LTS0064661
• wikiData: Q105121947