2-[3-Hydroxy-10-[10-hydroxy-2,6,10-trimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-1,6,11-trien-3-yl]oxy-3,7,11-trimethyldodeca-1,6,11-trien-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 01ce9300-96a7-4d44-a5a3-c0cc5925b6bd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-[3-hydroxy-10-[10-hydroxy-2,6,10-trimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-1,6,11-trien-3-yl]oxy-3,7,11-trimethyldodeca-1,6,11-trien-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=C)C(CCC(=CC(CC(C)(C=C)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC(CCC(=CC(CC(C)(C=C)O)OC2C(C(C(C(O2)CO)O)O)O)C)C(=C)C
• SMILES (Isomeric): CC(=C)C(CCC(=CC(CC(C)(C=C)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC(CCC(=CC(CC(C)(C=C)O)OC2C(C(C(C(O2)CO)O)O)O)C)C(=C)C
• InChI: InChI=1S/C42H70O15/c1-11-41(9,51)19-27(53-39-37(49)35(47)33(45)31(21-43)56-39)17-25(7)13-15-29(23(3)4)55-30(24(5)6)16-14-26(8)18-28(20-42(10,52)12-2)54-40-38(50)36(48)34(46)32(22-44)57-40/h11-12,17-18,27-40,43-52H,1-3,5,13-16,19-22H2,4,6-10H3
• InChI Key: IGBSDIBGTSEZPJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₅
• Molecular Weight: 815.00 g/mol
• Exact Mass: 814.47147152 g/mol
• Topological Polar Surface Area (TPSA): 248.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 15
• H-Bond Donor: 10
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7077	70.77%
Caco-2	-	0.8645	86.45%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7022	70.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8710	87.10%
OATP1B3 inhibitior	+	0.8361	83.61%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8028	80.28%
P-glycoprotein inhibitior	+	0.7348	73.48%
P-glycoprotein substrate	-	0.7127	71.27%
CYP3A4 substrate	+	0.6476	64.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8518	85.18%
CYP3A4 inhibition	-	0.9151	91.51%
CYP2C9 inhibition	-	0.8685	86.85%
CYP2C19 inhibition	-	0.8698	86.98%
CYP2D6 inhibition	-	0.9419	94.19%
CYP1A2 inhibition	-	0.9001	90.01%
CYP2C8 inhibition	-	0.5724	57.24%
CYP inhibitory promiscuity	-	0.9559	95.59%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7034	70.34%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9023	90.23%
Skin irritation	-	0.6792	67.92%
Skin corrosion	-	0.9489	94.89%
Ames mutagenesis	-	0.5337	53.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7498	74.98%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5917	59.17%
skin sensitisation	-	0.8652	86.52%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6697	66.97%
Acute Oral Toxicity (c)	III	0.6067	60.67%
Estrogen receptor binding	+	0.7639	76.39%
Androgen receptor binding	+	0.6874	68.74%
Thyroid receptor binding	+	0.5368	53.68%
Glucocorticoid receptor binding	+	0.7242	72.42%
Aromatase binding	+	0.6437	64.37%
PPAR gamma	+	0.7770	77.70%
Honey bee toxicity	-	0.5458	54.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8359	83.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.68%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.33%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.10%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.99%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.12%	90.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.98%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.49%	97.36%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.05%	92.68%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.51%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.96%	95.89%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	82.25%	94.01%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.06%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.79%	96.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.59%	82.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.39%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.01%	97.47%

Plants that contains it

• Amaranthus retroflexus

Cross-Links

• PubChem: 73238388
• LOTUS: LTS0123504
• wikiData: Q105112528