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-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one

Details

• Internal ID: 2d8d4e3f-276e-4e37-a03b-0cc5b0351889
• 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-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[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(CO)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(CO)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/C61H98O33/c1-22-14-33(68)94-61(22)13-12-58(4)25-6-7-31-57(3,24(25)8-11-59(58,61)5)10-9-32(60(31,20-65)21-66)89-52-45(80)42(77)38(73)30(88-52)19-83-54-48(35(70)26(67)18-82-54)92-56-50(93-51-44(79)40(75)34(69)23(2)84-51)47(39(74)29(17-64)87-56)90-55-49(43(78)37(72)28(16-63)86-55)91-53-46(81)41(76)36(71)27(15-62)85-53/h22-23,26-32,34-56,62-67,69-81H,6-21H2,1-5H3
• InChI Key: GDZMEFLOENYHBY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₈O₃₃
• Molecular Weight: 1359.40 g/mol
• Exact Mass: 1358.5990356 g/mol
• Topological Polar Surface Area (TPSA): 521.00 Ų
• XlogP: -6.90
• Atomic LogP (AlogP): -7.64
• H-Bond Acceptor: 33
• H-Bond Donor: 19
• Rotatable Bonds: 18

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	-	0.8665	86.65%
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	+	0.8001	80.01%
OATP1B3 inhibitior	+	0.8670	86.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9140	91.40%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.6347	63.47%
CYP3A4 substrate	+	0.7366	73.66%
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	+	0.7369	73.69%
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	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7940	79.40%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7500	75.00%
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	-	0.7246	72.46%
Acute Oral Toxicity (c)	I	0.4770	47.70%
Estrogen receptor binding	+	0.8151	81.51%
Androgen receptor binding	+	0.7615	76.15%
Thyroid receptor binding	+	0.5754	57.54%
Glucocorticoid receptor binding	+	0.7209	72.09%
Aromatase binding	+	0.6745	67.45%
PPAR gamma	+	0.7993	79.93%
Honey bee toxicity	-	0.6302	63.02%
Biodegradation	-	0.7000	70.00%
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	98.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.24%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.90%	97.36%
CHEMBL1951	P21397	Monoamine oxidase A	91.86%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.71%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.13%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	90.36%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.94%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.78%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.92%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.83%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.22%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.16%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.82%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.47%	86.92%
CHEMBL1902	P62942	FK506-binding protein 1A	85.09%	97.05%
CHEMBL5255	O00206	Toll-like receptor 4	84.88%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.67%	95.56%
CHEMBL233	P35372	Mu opioid receptor	84.58%	97.93%
CHEMBL259	P32245	Melanocortin receptor 4	84.05%	95.38%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.81%	95.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.73%	95.83%
CHEMBL220	P22303	Acetylcholinesterase	82.93%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.70%	94.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.34%	93.04%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.30%	100.00%
CHEMBL1871	P10275	Androgen Receptor	80.98%	96.43%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.59%	92.88%

Plants that contains it

• Scilla luciliae

Cross-Links

• PubChem: 163048149
• LOTUS: LTS0241629
• wikiData: Q105007039