(3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside

Details

• Internal ID: 8f1f629b-e335-41b3-a1ed-d6ee5aabf04a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[6-methyl-2-[3,12,17-trihydroxy-4,4,8,10,14-pentamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1(CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(CO5)O)O)O)C)O)C)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C
• SMILES (Isomeric): CC(=CCCC(C)(C1(CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(CO5)O)O)O)C)O)C)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C
• InChI: InChI=1S/C47H80O19/c1-21(2)10-9-12-46(8,66-41-36(33(57)31(55)26(19-49)64-41)65-40-35(59)32(56)30(54)25(18-48)63-40)47(60)15-14-44(6)37(47)22(50)16-27-43(5)13-11-28(52)42(3,4)38(43)24(17-45(27,44)7)62-39-34(58)29(53)23(51)20-61-39/h10,22-41,48-60H,9,11-20H2,1-8H3
• InChI Key: CXXVAICRCFBOHJ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₀O₁₉
• Molecular Weight: 949.10 g/mol
• Exact Mass: 948.52938032 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -1.30
• H-Bond Acceptor: 19
• H-Bond Donor: 13
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6877	68.77%
Caco-2	-	0.8884	88.84%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7251	72.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8397	83.97%
OATP1B3 inhibitior	+	0.8189	81.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	+	0.7616	76.16%
P-glycoprotein substrate	+	0.5127	51.27%
CYP3A4 substrate	+	0.7405	74.05%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8406	84.06%
CYP3A4 inhibition	-	0.9502	95.02%
CYP2C9 inhibition	-	0.8671	86.71%
CYP2C19 inhibition	-	0.9036	90.36%
CYP2D6 inhibition	-	0.9380	93.80%
CYP1A2 inhibition	-	0.9057	90.57%
CYP2C8 inhibition	+	0.6725	67.25%
CYP inhibitory promiscuity	-	0.9413	94.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6474	64.74%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9053	90.53%
Skin irritation	-	0.5956	59.56%
Skin corrosion	-	0.9488	94.88%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8021	80.21%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5201	52.01%
skin sensitisation	-	0.8991	89.91%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7171	71.71%
Acute Oral Toxicity (c)	I	0.5677	56.77%
Estrogen receptor binding	+	0.7544	75.44%
Androgen receptor binding	+	0.7405	74.05%
Thyroid receptor binding	-	0.5153	51.53%
Glucocorticoid receptor binding	+	0.6308	63.08%
Aromatase binding	+	0.6611	66.11%
PPAR gamma	+	0.7727	77.27%
Honey bee toxicity	-	0.5886	58.86%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9172	91.72%

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	98.70%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.61%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	96.43%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.65%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.50%	95.58%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.40%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.61%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	88.98%	94.75%
CHEMBL1914	P06276	Butyrylcholinesterase	88.97%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.72%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.82%	97.28%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.36%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.20%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.19%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.05%	91.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.83%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	86.67%	95.38%
CHEMBL3524	P56524	Histone deacetylase 4	86.39%	92.97%
CHEMBL2996	Q05655	Protein kinase C delta	85.97%	97.79%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.53%	92.88%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.32%	100.00%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	85.18%	92.86%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.05%	90.24%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.72%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.41%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.37%	96.90%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.05%	95.83%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	82.84%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.58%	97.14%
CHEMBL2581	P07339	Cathepsin D	82.38%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.32%	86.33%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	82.28%	95.52%
CHEMBL4581	P52732	Kinesin-like protein 1	82.03%	93.18%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.49%	97.86%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.25%	90.08%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.22%	97.33%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.50%	96.67%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.41%	97.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.33%	82.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.26%	91.07%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.14%	98.57%

Plants that contains it

• Cyclanthera pedata

Cross-Links

• PubChem: 131751719
• LOTUS: LTS0223013
• wikiData: Q104972182