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)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one

Details

• Internal ID: a34c3900-665b-4424-bcdc-714fba9da488
• 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)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
• InChI: InChI=1S/C64H102O33/c1-8-27(69)29-15-23(2)64(97-29)16-35(71)63(7)26-9-10-34-60(4,25(26)11-14-62(63,64)6)13-12-36(61(34,5)22-68)92-55-48(83)45(80)41(76)33(91-55)21-86-57-51(38(73)28(70)20-85-57)95-59-53(96-54-47(82)43(78)37(72)24(3)87-54)50(42(77)32(19-67)90-59)93-58-52(46(81)40(75)31(18-66)89-58)94-56-49(84)44(79)39(74)30(17-65)88-56/h23-24,28-34,36-59,65-68,70,72-84H,8-22H2,1-7H3
• InChI Key: FDRNGSFNNLJDMV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₂O₃₃
• Molecular Weight: 1399.50 g/mol
• Exact Mass: 1398.6303357 g/mol
• Topological Polar Surface Area (TPSA): 518.00 Ų
• XlogP: -6.30
• Atomic LogP (AlogP): -6.61
• H-Bond Acceptor: 33
• H-Bond Donor: 18
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8843	88.43%
Caco-2	-	0.8643	86.43%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8293	82.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8190	81.90%
OATP1B3 inhibitior	+	0.9075	90.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9464	94.64%
P-glycoprotein inhibitior	+	0.7439	74.39%
P-glycoprotein substrate	+	0.7118	71.18%
CYP3A4 substrate	+	0.7443	74.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8581	85.81%
CYP3A4 inhibition	-	0.6466	64.66%
CYP2C9 inhibition	-	0.8830	88.30%
CYP2C19 inhibition	-	0.9109	91.09%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.9156	91.56%
CYP2C8 inhibition	+	0.7761	77.61%
CYP inhibitory promiscuity	-	0.9286	92.86%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4586	45.86%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8978	89.78%
Skin irritation	+	0.6083	60.83%
Skin corrosion	-	0.9367	93.67%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7996	79.96%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7226	72.26%
skin sensitisation	-	0.9298	92.98%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6572	65.72%
Acute Oral Toxicity (c)	III	0.5966	59.66%
Estrogen receptor binding	+	0.7767	77.67%
Androgen receptor binding	+	0.7595	75.95%
Thyroid receptor binding	+	0.6376	63.76%
Glucocorticoid receptor binding	+	0.7709	77.09%
Aromatase binding	+	0.6795	67.95%
PPAR gamma	+	0.8077	80.77%
Honey bee toxicity	-	0.6439	64.39%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9720	97.20%

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	98.41%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.34%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.15%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.89%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.42%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	90.89%	95.38%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.87%	91.24%
CHEMBL1937	Q92769	Histone deacetylase 2	88.63%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.52%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.45%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.32%	94.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.87%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.58%	92.62%
CHEMBL1902	P62942	FK506-binding protein 1A	86.92%	97.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.31%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.98%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.73%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.25%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.10%	95.93%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	85.00%	98.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.96%	97.36%
CHEMBL340	P08684	Cytochrome P450 3A4	84.88%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.10%	96.77%
CHEMBL1951	P21397	Monoamine oxidase A	81.75%	91.49%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.70%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	81.43%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.14%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.27%	95.56%

Plants that contains it

• Scilla luciliae

Cross-Links

• PubChem: 85389307
• LOTUS: LTS0236119
• wikiData: Q104993723