2-[6-[6-[[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]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 9d4f57be-c840-417d-b1ac-d831c34c0cef
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[6-[6-[[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]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC9=C8C(=C(C=C9)CCC(C)COC1C(C(C(C(O1)CO)O)O)O)C)C)C)CO)C)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC9=C8C(=C(C=C9)CCC(C)COC1C(C(C(C(O1)CO)O)O)O)C)C)C)CO)C)O)O)O
• InChI: InChI=1S/C59H92O24/c1-23(22-74-53-45(69)43(67)40(64)35(20-60)79-53)8-9-28-10-11-29-18-34-32-13-12-30-19-31(14-16-58(30,6)33(32)15-17-59(34,7)37(29)24(28)2)78-57-52(83-55-47(71)42(66)39(63)26(4)76-55)49(73)51(36(21-61)80-57)82-56-48(72)44(68)50(27(5)77-56)81-54-46(70)41(65)38(62)25(3)75-54/h10-12,23,25-27,31-36,38-57,60-73H,8-9,13-22H2,1-7H3
• InChI Key: CYFJCUJSESUOLZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₂O₂₄
• Molecular Weight: 1185.30 g/mol
• Exact Mass: 1184.59785380 g/mol
• Topological Polar Surface Area (TPSA): 376.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -1.90
• H-Bond Acceptor: 24
• H-Bond Donor: 14
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7519	75.19%
Caco-2	-	0.8703	87.03%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7724	77.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8582	85.82%
OATP1B3 inhibitior	+	0.8026	80.26%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9534	95.34%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.7077	70.77%
CYP3A4 substrate	+	0.7469	74.69%
CYP2C9 substrate	-	0.8057	80.57%
CYP2D6 substrate	-	0.8000	80.00%
CYP3A4 inhibition	-	0.9396	93.96%
CYP2C9 inhibition	-	0.8887	88.87%
CYP2C19 inhibition	-	0.8743	87.43%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	-	0.8006	80.06%
CYP2C8 inhibition	+	0.7404	74.04%
CYP inhibitory promiscuity	-	0.8472	84.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6371	63.71%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9000	90.00%
Skin irritation	-	0.6573	65.73%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8374	83.74%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.8476	84.76%
skin sensitisation	-	0.9140	91.40%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.9399	93.99%
Acute Oral Toxicity (c)	III	0.3871	38.71%
Estrogen receptor binding	+	0.8220	82.20%
Androgen receptor binding	+	0.7598	75.98%
Thyroid receptor binding	+	0.6465	64.65%
Glucocorticoid receptor binding	+	0.7778	77.78%
Aromatase binding	+	0.6786	67.86%
PPAR gamma	+	0.8175	81.75%
Honey bee toxicity	-	0.6287	62.87%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9776	97.76%

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	98.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.44%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	97.61%	89.05%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.36%	97.36%
CHEMBL2581	P07339	Cathepsin D	95.17%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	93.53%	95.93%
CHEMBL233	P35372	Mu opioid receptor	93.42%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.92%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.83%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	92.19%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.18%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.10%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.90%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.51%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.40%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.98%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.34%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	88.01%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.29%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.47%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	85.18%	93.18%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.69%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.20%	96.47%
CHEMBL220	P22303	Acetylcholinesterase	83.13%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.76%	95.56%
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%
CHEMBL1914	P06276	Butyrylcholinesterase	80.07%	95.00%

Plants that contains it

• Paris polyphylla

Cross-Links

• PubChem: 162852316
• LOTUS: LTS0065181
• wikiData: Q104972276