2-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-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]phenanthrene-10-carboxylic acid

Details

• Internal ID: 62159c00-7de5-458f-977a-a778dfd592df
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-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]phenanthrene-10-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8=C(C=C(C(=C87)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C(=O)O)C)C)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8=C(C=C(C(=C87)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C(=O)O)C)C)CO)O)O)O
• InChI: InChI=1S/C54H82O22/c1-21(20-69-49-42(63)41(62)38(59)33(18-55)73-49)7-8-25-15-30(48(67)68)29-17-32-28-10-9-26-16-27(11-13-53(26,5)31(28)12-14-54(32,6)35(29)22(25)2)72-52-47(76-51-44(65)40(61)37(58)24(4)71-51)45(66)46(34(19-56)74-52)75-50-43(64)39(60)36(57)23(3)70-50/h9,15,21,23-24,27-28,31-34,36-47,49-52,55-66H,7-8,10-14,16-20H2,1-6H3,(H,67,68)
• InChI Key: BJOCOQKFTSXCMB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₂O₂₂
• Molecular Weight: 1083.20 g/mol
• Exact Mass: 1082.52977424 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.06
• H-Bond Acceptor: 21
• H-Bond Donor: 13
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8207	82.07%
Caco-2	-	0.8732	87.32%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8342	83.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8539	85.39%
OATP1B3 inhibitior	-	0.2541	25.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6776	67.76%
BSEP inhibitior	+	0.9280	92.80%
P-glycoprotein inhibitior	+	0.7451	74.51%
P-glycoprotein substrate	+	0.6736	67.36%
CYP3A4 substrate	+	0.7330	73.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8869	88.69%
CYP3A4 inhibition	-	0.9416	94.16%
CYP2C9 inhibition	-	0.8994	89.94%
CYP2C19 inhibition	-	0.8884	88.84%
CYP2D6 inhibition	-	0.9266	92.66%
CYP1A2 inhibition	-	0.7928	79.28%
CYP2C8 inhibition	+	0.7495	74.95%
CYP inhibitory promiscuity	-	0.8758	87.58%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6508	65.08%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9021	90.21%
Skin irritation	-	0.6295	62.95%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.8554	85.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7602	76.02%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.9132	91.32%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.9032	90.32%
Acute Oral Toxicity (c)	III	0.4112	41.12%
Estrogen receptor binding	+	0.8256	82.56%
Androgen receptor binding	+	0.7439	74.39%
Thyroid receptor binding	+	0.6032	60.32%
Glucocorticoid receptor binding	+	0.7625	76.25%
Aromatase binding	+	0.6872	68.72%
PPAR gamma	+	0.8211	82.11%
Honey bee toxicity	-	0.6608	66.08%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9843	98.43%

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	98.81%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.82%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.23%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.15%	97.36%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	96.05%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.14%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.16%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.65%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.70%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.42%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.36%	91.71%
CHEMBL1907	P15144	Aminopeptidase N	91.22%	93.31%
CHEMBL226	P30542	Adenosine A1 receptor	89.42%	95.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.73%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.60%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.26%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.04%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.68%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.86%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.52%	90.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.09%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.16%	95.89%
CHEMBL5028	O14672	ADAM10	83.83%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	83.75%	92.50%
CHEMBL1937	Q92769	Histone deacetylase 2	83.27%	94.75%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.65%	86.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.55%	91.19%
CHEMBL3180	O00748	Carboxylesterase 2	80.89%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.88%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	80.36%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	80.24%	93.18%

Plants that contains it

• Solanum aethiopicum

Cross-Links

• PubChem: 73821789
• LOTUS: LTS0238619
• wikiData: Q104937212