tubeimoside II

Details

• Internal ID: 33d872f8-74bf-4072-a226-16b9c68ac2ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 7,8,18,28,29,35,51,55,56,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione
• SMILES (Canonical): CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5O)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)OC(=O)CC(CC(=O)O2)(C)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O
• SMILES (Isomeric): CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5O)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)OC(=O)CC(CC(=O)O2)(C)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O
• InChI: InChI=1S/C63H98O30/c1-25-46-47(89-51-43(77)38(72)29(67)21-82-51)45(79)53(85-25)91-48-39(73)30(68)22-83-54(48)93-56(80)63-14-13-57(2,3)15-27(63)26-9-10-34-59(5)16-28(66)50(60(6,24-65)33(59)11-12-61(34,7)62(26,8)17-35(63)69)92-55-49(42(76)40(74)31(20-64)87-55)90-52-44(78)41(75)32(23-84-52)86-36(70)18-58(4,81)19-37(71)88-46/h9,25,27-35,38-55,64-69,72-79,81H,10-24H2,1-8H3
• InChI Key: GBWAAJJGXQJTTA-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₉₈O₃₀
• Molecular Weight: 1335.40 g/mol
• Exact Mass: 1334.61429170 g/mol
• Topological Polar Surface Area (TPSA): 465.00 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -3.71
• H-Bond Acceptor: 30
• H-Bond Donor: 15
• Rotatable Bonds: 4

Synonyms

• 115810-12-3
• 7,8,18,28,29,35,51,55,56,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione
• Tubeimoside-B
• HY-N0891
• AKOS037514871
• CS-3734
• NCGC00485987-01
• MS-32121

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7601	76.01%
Caco-2	-	0.8684	86.84%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8023	80.23%
OATP1B3 inhibitior	-	0.4610	46.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.9439	94.39%
P-glycoprotein inhibitior	+	0.7460	74.60%
P-glycoprotein substrate	+	0.7571	75.71%
CYP3A4 substrate	+	0.7492	74.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8769	87.69%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.8704	87.04%
CYP2C19 inhibition	-	0.9216	92.16%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.9009	90.09%
CYP2C8 inhibition	+	0.7877	78.77%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8982	89.82%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.5270	52.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7448	74.48%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6696	66.96%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.7302	73.02%
Androgen receptor binding	+	0.7589	75.89%
Thyroid receptor binding	+	0.6578	65.78%
Glucocorticoid receptor binding	+	0.8049	80.49%
Aromatase binding	+	0.6341	63.41%
PPAR gamma	+	0.8309	83.09%
Honey bee toxicity	-	0.6268	62.68%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5550	55.50%
Fish aquatic toxicity	+	0.9585	95.85%

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	98.30%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	95.32%	94.75%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.45%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.28%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.11%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.19%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.60%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.40%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.26%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.23%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.59%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.39%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.34%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.18%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.97%	97.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.67%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.59%	94.00%
CHEMBL325	Q13547	Histone deacetylase 1	83.61%	95.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.32%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.67%	99.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.62%	97.36%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.05%	97.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.99%	91.07%
CHEMBL1871	P10275	Androgen Receptor	80.86%	96.43%
CHEMBL3401	O75469	Pregnane X receptor	80.47%	94.73%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.18%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.04%	96.95%

Plants that contains it

• Bolbostemma paniculatum

Cross-Links

• PubChem: 14037387
• LOTUS: LTS0259804
• wikiData: Q105006117