Sublanceoside L2

Details

• Internal ID: 44fc7dfc-702d-4971-8ff7-83ea4766b23a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6S)-5-[(2S,4S,5R,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC7=COC8(C7C(CO8)OC6=O)C)C)C)O)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@H]7[C@@H](CO8)OC6=O)C)C)C)O)O[C@H]9C[C@@H]([C@@H]([C@H](O9)C)O[C@H]1C[C@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC)OC
• InChI: InChI=1S/C61H96O26/c1-26-53(83-46-19-39(70-9)56(29(4)77-46)86-48-21-41(72-11)57(30(5)79-48)87-59-52(67)51(66)50(65)42(23-62)82-59)35(63)17-44(75-26)84-54-28(3)78-47(20-40(54)71-10)85-55-27(2)76-45(18-38(55)69-8)80-37-16-32-13-14-33-34(60(32,6)22-36(37)64)15-12-31-24-73-61(7)49(31)43(25-74-61)81-58(33)68/h13,24,26-30,33-57,59,62-67H,12,14-23,25H2,1-11H3/t26-,27-,28+,29-,30+,33-,34+,35+,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50+,51+,52-,53+,54-,55-,56-,57+,59+,60+,61+/m1/s1
• InChI Key: SSASJCXIJKAJQX-JBSJMJAJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₆O₂₆
• Molecular Weight: 1245.40 g/mol
• Exact Mass: 1244.61898316 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 26
• H-Bond Donor: 6
• Rotatable Bonds: 17

Synonyms

• (-)-Sublanceoside L2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8209	82.09%
Caco-2	-	0.8660	86.60%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7965	79.65%
OATP2B1 inhibitior	-	0.8721	87.21%
OATP1B1 inhibitior	+	0.8208	82.08%
OATP1B3 inhibitior	+	0.9072	90.72%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9769	97.69%
P-glycoprotein inhibitior	+	0.7483	74.83%
P-glycoprotein substrate	+	0.7369	73.69%
CYP3A4 substrate	+	0.7422	74.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8872	88.72%
CYP3A4 inhibition	-	0.9381	93.81%
CYP2C9 inhibition	-	0.9252	92.52%
CYP2C19 inhibition	-	0.9234	92.34%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	-	0.9210	92.10%
CYP2C8 inhibition	+	0.6720	67.20%
CYP inhibitory promiscuity	-	0.9521	95.21%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5126	51.26%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9013	90.13%
Skin irritation	-	0.5136	51.36%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8085	80.85%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9150	91.50%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6335	63.35%
Acute Oral Toxicity (c)	I	0.5199	51.99%
Estrogen receptor binding	+	0.8443	84.43%
Androgen receptor binding	+	0.7448	74.48%
Thyroid receptor binding	+	0.5987	59.87%
Glucocorticoid receptor binding	+	0.8051	80.51%
Aromatase binding	+	0.6990	69.90%
PPAR gamma	+	0.8411	84.11%
Honey bee toxicity	-	0.5826	58.26%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8941	89.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.28%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.05%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.71%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.99%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.37%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.83%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.93%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	87.73%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.55%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.44%	97.25%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.99%	97.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.73%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.04%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.47%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.97%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	84.44%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.36%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.12%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.86%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.41%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.18%	97.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.98%	95.71%
CHEMBL2996	Q05655	Protein kinase C delta	82.61%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.67%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.86%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.78%	94.73%

Plants that contains it

• Vincetoxicum sublanceolatum

Cross-Links

• PubChem: 162902713
• LOTUS: LTS0021269
• wikiData: Q105259560