Odoroside F

Details

• Internal ID: ca0ae441-f622-4aa3-85a3-c22f408a86c2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[14-hydroxy-3-[5-hydroxy-4-methoxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O
• InChI: InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3
• InChI Key: NBMKMJSSZYZNRL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₁₃
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.37209184 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 13
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

• Graciloside
• Odorosid F
• 466-10-4
• 3-[(6-Deoxy-2-O-hexopyranosyl-3-O-methylhexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide
• DTXSID60963607
• LS-73091

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8177	81.77%
Caco-2	-	0.8851	88.51%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7900	79.00%
OATP2B1 inhibitior	-	0.8707	87.07%
OATP1B1 inhibitior	+	0.9186	91.86%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5796	57.96%
P-glycoprotein inhibitior	+	0.7058	70.58%
P-glycoprotein substrate	+	0.6910	69.10%
CYP3A4 substrate	+	0.7174	71.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9002	90.02%
CYP3A4 inhibition	-	0.9358	93.58%
CYP2C9 inhibition	-	0.9140	91.40%
CYP2C19 inhibition	-	0.9183	91.83%
CYP2D6 inhibition	-	0.9397	93.97%
CYP1A2 inhibition	-	0.9208	92.08%
CYP2C8 inhibition	-	0.5990	59.90%
CYP inhibitory promiscuity	-	0.9347	93.47%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5835	58.35%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9281	92.81%
Skin irritation	-	0.5686	56.86%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.6924	69.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.8139	81.39%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.9154	91.54%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8701	87.01%
Acute Oral Toxicity (c)	I	0.7685	76.85%
Estrogen receptor binding	+	0.7452	74.52%
Androgen receptor binding	+	0.8235	82.35%
Thyroid receptor binding	-	0.6828	68.28%
Glucocorticoid receptor binding	+	0.6360	63.60%
Aromatase binding	+	0.6724	67.24%
PPAR gamma	+	0.6775	67.75%
Honey bee toxicity	-	0.6177	61.77%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9043	90.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.50%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.38%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.14%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.00%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.48%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.70%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.55%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.41%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.41%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.25%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.69%	96.77%
CHEMBL2581	P07339	Cathepsin D	86.25%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	84.71%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.42%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.22%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.65%	97.25%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.38%	81.11%
CHEMBL226	P30542	Adenosine A1 receptor	82.89%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.53%	89.00%
CHEMBL1871	P10275	Androgen Receptor	81.29%	96.43%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.74%	91.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.73%	93.04%

Plants that contains it

• Thermopsis alpina
• Thermopsis lanceolata

Cross-Links

• PubChem: 120681
• NPASS: NPC184044