Tuliposide D

Details

• Internal ID: acae9f09-e77c-42aa-b67f-798a86db70c1
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylidenebutanoyl)oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate
• SMILES (Canonical): C=C(CCO)C(=O)OCC1C(C(C(C(O1)OC(=O)C(=C)CCO)O)O)O
• SMILES (Isomeric): C=C(CCO)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C(=C)CCO)O)O)O
• InChI: InChI=1S/C16H24O10/c1-8(3-5-17)14(22)24-7-10-11(19)12(20)13(21)16(25-10)26-15(23)9(2)4-6-18/h10-13,16-21H,1-7H2/t10-,11-,12+,13-,16+/m1/s1
• InChI Key: UBSJVYXTGNLZHC-VBTGVMJWSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₁₀
• Molecular Weight: 376.36 g/mol
• Exact Mass: 376.13694696 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -2.24
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8461	84.61%
Caco-2	-	0.8022	80.22%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8228	82.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8910	89.10%
P-glycoprotein inhibitior	-	0.7326	73.26%
P-glycoprotein substrate	-	0.9624	96.24%
CYP3A4 substrate	+	0.5174	51.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	-	0.9131	91.31%
CYP2C9 inhibition	-	0.8966	89.66%
CYP2C19 inhibition	-	0.8382	83.82%
CYP2D6 inhibition	-	0.9113	91.13%
CYP1A2 inhibition	-	0.9191	91.91%
CYP2C8 inhibition	-	0.8539	85.39%
CYP inhibitory promiscuity	-	0.9802	98.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7932	79.32%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.9068	90.68%
Skin irritation	-	0.8012	80.12%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.8024	80.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.4872	48.72%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.7785	77.85%
skin sensitisation	-	0.8462	84.62%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6090	60.90%
Acute Oral Toxicity (c)	III	0.5406	54.06%
Estrogen receptor binding	+	0.6623	66.23%
Androgen receptor binding	-	0.6954	69.54%
Thyroid receptor binding	+	0.5715	57.15%
Glucocorticoid receptor binding	+	0.6774	67.74%
Aromatase binding	+	0.5278	52.78%
PPAR gamma	+	0.5689	56.89%
Honey bee toxicity	-	0.7989	79.89%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.4586	45.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.18%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.12%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.72%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.94%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	86.61%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	82.93%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.50%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.48%	96.47%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.90%	86.92%
CHEMBL220	P22303	Acetylcholinesterase	80.42%	94.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.18%	94.00%

Plants that contains it

• Alstroemeria aurea
• Alstroemeria diluta
• Alstroemeria revoluta
• Tulipa sylvestris

Cross-Links

• PubChem: 101919087
• LOTUS: LTS0257744
• wikiData: Q104375658