2-[2-[[4a,6a,7-trimethyl-8-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: f8a15a3b-8a70-4c18-83b4-d2fd76306709
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[2-[[4a,6a,7-trimethyl-8-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7=C6C(=C(C=C7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)OC9C(C(C(O9)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7=C6C(=C(C=C7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)OC9C(C(C(O9)CO)O)O)O)O)O)O
• InChI: InChI=1S/C52H80O20/c1-22(21-65-47-42(62)40(60)37(57)32(18-53)68-47)6-7-25-8-9-26-16-31-29-11-10-27-17-28(12-14-51(27,4)30(29)13-15-52(31,5)35(26)23(25)2)67-50-46(72-48-43(63)39(59)36(56)24(3)66-48)44(64)45(34(20-55)70-50)71-49-41(61)38(58)33(19-54)69-49/h8-10,22,24,28-34,36-50,53-64H,6-7,11-21H2,1-5H3
• InChI Key: GCYIRFYTBORMTN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₀O₂₀
• Molecular Weight: 1025.20 g/mol
• Exact Mass: 1024.52429494 g/mol
• Topological Polar Surface Area (TPSA): 317.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -1.14
• H-Bond Acceptor: 20
• H-Bond Donor: 12
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8013	80.13%
Caco-2	-	0.8747	87.47%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7902	79.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8626	86.26%
OATP1B3 inhibitior	+	0.8559	85.59%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9194	91.94%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.6872	68.72%
CYP3A4 substrate	+	0.7446	74.46%
CYP2C9 substrate	-	0.8057	80.57%
CYP2D6 substrate	-	0.8000	80.00%
CYP3A4 inhibition	-	0.9073	90.73%
CYP2C9 inhibition	-	0.8798	87.98%
CYP2C19 inhibition	-	0.8682	86.82%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.7934	79.34%
CYP2C8 inhibition	+	0.7266	72.66%
CYP inhibitory promiscuity	-	0.7969	79.69%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5598	55.98%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9037	90.37%
Skin irritation	-	0.6481	64.81%
Skin corrosion	-	0.9458	94.58%
Ames mutagenesis	-	0.8154	81.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8370	83.70%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.8601	86.01%
skin sensitisation	-	0.9105	91.05%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9399	93.99%
Acute Oral Toxicity (c)	I	0.4343	43.43%
Estrogen receptor binding	+	0.8208	82.08%
Androgen receptor binding	+	0.7586	75.86%
Thyroid receptor binding	+	0.5768	57.68%
Glucocorticoid receptor binding	+	0.7174	71.74%
Aromatase binding	+	0.6629	66.29%
PPAR gamma	+	0.7918	79.18%
Honey bee toxicity	-	0.6331	63.31%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9814	98.14%

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	98.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.47%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	98.05%	89.05%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.36%	97.36%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL233	P35372	Mu opioid receptor	93.84%	97.93%
CHEMBL226	P30542	Adenosine A1 receptor	93.53%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.95%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.83%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	92.39%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.18%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.90%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.77%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.40%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.16%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	89.20%	93.31%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.15%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.70%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.03%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.47%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	84.68%	93.18%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.69%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.76%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.69%	96.47%
CHEMBL220	P22303	Acetylcholinesterase	82.60%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.12%	96.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.97%	97.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.48%	92.62%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.60%	96.25%

Plants that contains it

• Paris polyphylla

Cross-Links

• PubChem: 162950321
• LOTUS: LTS0033758
• wikiData: Q105006568