[3,4,5-Trihydroxy-6-[[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxan-2-yl]methyl acetate

Details

• Internal ID: 96ef54b1-d37f-4aa0-95ca-f6f8eeaa08c2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [3,4,5-trihydroxy-6-[[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxan-2-yl]methyl acetate
• SMILES (Canonical): CC(CC(C(C(C)(C)O)O)O)C1CCC23C1(C2)CCC4C3(C(CC5C4(CCC(=O)C5(C)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C
• SMILES (Isomeric): CC(CC(C(C(C)(C)O)O)O)C1CCC23C1(C2)CCC4C3(C(CC5C4(CCC(=O)C5(C)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C
• InChI: InChI=1S/C38H62O11/c1-19(15-22(40)31(45)34(5,6)46)21-9-14-38-18-37(21,38)13-10-24-35(7)12-11-26(41)33(3,4)25(35)16-27(36(24,38)8)49-32-30(44)29(43)28(42)23(48-32)17-47-20(2)39/h19,21-25,27-32,40,42-46H,9-18H2,1-8H3
• InChI Key: SZQXSZSHYSNINW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₁
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.42921279 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7410	74.10%
Caco-2	-	0.8692	86.92%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7774	77.74%
OATP2B1 inhibitior	-	0.7256	72.56%
OATP1B1 inhibitior	+	0.7967	79.67%
OATP1B3 inhibitior	+	0.9307	93.07%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8042	80.42%
BSEP inhibitior	-	0.5626	56.26%
P-glycoprotein inhibitior	+	0.7448	74.48%
P-glycoprotein substrate	+	0.5439	54.39%
CYP3A4 substrate	+	0.7266	72.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8817	88.17%
CYP3A4 inhibition	-	0.8066	80.66%
CYP2C9 inhibition	-	0.7074	70.74%
CYP2C19 inhibition	-	0.8451	84.51%
CYP2D6 inhibition	-	0.9577	95.77%
CYP1A2 inhibition	-	0.8383	83.83%
CYP2C8 inhibition	+	0.6137	61.37%
CYP inhibitory promiscuity	-	0.9642	96.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7455	74.55%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9171	91.71%
Skin irritation	-	0.6493	64.93%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4266	42.66%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6423	64.23%
skin sensitisation	-	0.9111	91.11%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7949	79.49%
Acute Oral Toxicity (c)	I	0.3730	37.30%
Estrogen receptor binding	+	0.6861	68.61%
Androgen receptor binding	+	0.7415	74.15%
Thyroid receptor binding	-	0.6162	61.62%
Glucocorticoid receptor binding	+	0.6623	66.23%
Aromatase binding	+	0.6990	69.90%
PPAR gamma	+	0.6814	68.14%
Honey bee toxicity	-	0.6813	68.13%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9591	95.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.81%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.12%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.68%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.10%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.63%	93.04%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	88.34%	92.78%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.32%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.29%	96.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.99%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.78%	89.00%
CHEMBL5028	O14672	ADAM10	87.41%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.44%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.19%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.48%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.47%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.79%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.02%	95.89%
CHEMBL3837	P07711	Cathepsin L	83.20%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.94%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.91%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.91%	95.93%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.43%	82.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.65%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.46%	94.33%

Plants that contains it

• Dysoxylum cumingianum

Cross-Links

• PubChem: 3803680
• LOTUS: LTS0111050
• wikiData: Q105264347