Odoroside K

Details

• Internal ID: eeee29ac-71af-4043-8b5d-3dcc8bcb0e87
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-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)O)OC)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)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/t17-,19+,20+,21-,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
• InChI Key: LBCSKUSUYQVKDB-PWPRZKDRSA-N
• Popularity: 0 references 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: 0.50
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 13
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8177	81.77%
Caco-2	-	0.8817	88.17%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7900	79.00%
OATP2B1 inhibitior	-	0.8720	87.20%
OATP1B1 inhibitior	+	0.9191	91.91%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4801	48.01%
P-glycoprotein inhibitior	+	0.7010	70.10%
P-glycoprotein substrate	+	0.7048	70.48%
CYP3A4 substrate	+	0.7181	71.81%
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	-	0.6204	62.04%
CYP inhibitory promiscuity	-	0.9347	93.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5835	58.35%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9299	92.99%
Skin irritation	-	0.5686	56.86%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.6824	68.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7909	79.09%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.7500	75.00%
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	-	0.8599	85.99%
Acute Oral Toxicity (c)	I	0.7685	76.85%
Estrogen receptor binding	+	0.7828	78.28%
Androgen receptor binding	+	0.8246	82.46%
Thyroid receptor binding	-	0.6977	69.77%
Glucocorticoid receptor binding	+	0.6069	60.69%
Aromatase binding	+	0.6981	69.81%
PPAR gamma	+	0.6785	67.85%
Honey bee toxicity	-	0.6189	61.89%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
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	99.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.69%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.06%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.89%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.47%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.02%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.34%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.10%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.41%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.70%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.41%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.25%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.23%	97.25%
CHEMBL2581	P07339	Cathepsin D	85.91%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.38%	81.11%
CHEMBL226	P30542	Adenosine A1 receptor	84.47%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.22%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.90%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.60%	92.50%
CHEMBL1871	P10275	Androgen Receptor	81.84%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.36%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.80%	96.21%

Plants that contains it

• Aconitum brevicalcaratum
• Ammodendron conollyi
• Cirsium dipsacolepis
• Cocculus diversifolius
• Crinum kirkii
• Cytisus scoparius
• Heliomeris longifolia var. annua
• Hypericum triquetrifolium
• Isodon japonicus
• Knightia deplanchei
• Mallotus rhamnifolius
• Malva sylvestris
• Mesembryanthemum emarcidum
• Nerium oleander
• Plantago lanceolata
• Ptilidium ciliare
• Scutellaria seleriana
• Solanum pimpinellifolium
• Teucrium pestalozzae
• Trichotosia subsessilis
• Trifolium apertum
• Tripodanthus acutifolius
• Veronica pectinata

Cross-Links

• PubChem: 101632315
• NPASS: NPC190120
• LOTUS: LTS0051739
• wikiData: Q105149175