[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: fbc46372-1369-484a-b178-9753929fe543
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C42H68O16/c1-37(2)11-13-42(36(54)58-35-31(52)29(50)27(48)22(17-44)56-35)14-12-40(5)19(25(42)32(37)53)7-8-24-38(3)15-20(46)33(39(4,18-45)23(38)9-10-41(24,40)6)57-34-30(51)28(49)26(47)21(16-43)55-34/h7,20-35,43-53H,8-18H2,1-6H3
• InChI Key: BTXBJBQCQAYUTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₆
• Molecular Weight: 829.00 g/mol
• Exact Mass: 828.45073608 g/mol
• Topological Polar Surface Area (TPSA): 277.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): -0.77
• H-Bond Acceptor: 16
• H-Bond Donor: 11
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7891	78.91%
Caco-2	-	0.8852	88.52%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8567	85.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8561	85.61%
OATP1B3 inhibitior	-	0.5700	57.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	-	0.4498	44.98%
P-glycoprotein inhibitior	+	0.7394	73.94%
P-glycoprotein substrate	-	0.6935	69.35%
CYP3A4 substrate	+	0.7070	70.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.9300	93.00%
CYP2C9 inhibition	-	0.8838	88.38%
CYP2C19 inhibition	-	0.9101	91.01%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.8933	89.33%
CYP2C8 inhibition	+	0.6607	66.07%
CYP inhibitory promiscuity	-	0.9668	96.68%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6254	62.54%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9092	90.92%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7448	74.48%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.7149	71.49%
Acute Oral Toxicity (c)	III	0.7945	79.45%
Estrogen receptor binding	+	0.7381	73.81%
Androgen receptor binding	+	0.7414	74.14%
Thyroid receptor binding	-	0.5751	57.51%
Glucocorticoid receptor binding	+	0.6345	63.45%
Aromatase binding	+	0.6047	60.47%
PPAR gamma	+	0.7318	73.18%
Honey bee toxicity	-	0.7624	76.24%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6450	64.50%
Fish aquatic toxicity	+	0.9411	94.11%

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	98.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.37%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.19%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.37%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.34%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.24%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.87%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.20%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.09%	91.07%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.79%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.49%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.69%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.22%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.16%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.22%	92.50%
CHEMBL2581	P07339	Cathepsin D	80.78%	98.95%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.74%	95.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.57%	94.00%

Plants that contains it

• Trachelospermum asiaticum

Cross-Links

• PubChem: 73818310
• LOTUS: LTS0235814
• wikiData: Q104945920