[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 8-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate

Details

• Internal ID: c4ea2fd6-8893-4685-afd2-c7aea7a3c512
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 8-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate
• SMILES (Canonical): CC(CCC1(CCC2(C(=C1)C=CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C(=O)C
• SMILES (Isomeric): CC(CCC1(CCC2(C(=C1)C=CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C(=O)C
• InChI: InChI=1S/C41H64O13/c1-21(22(2)42)10-15-41(36(50)54-35-33(49)31(47)30(46)25(53-35)20-52-34-32(48)29(45)24(43)19-51-34)17-16-39(6)23(18-41)8-9-27-38(5)13-12-28(44)37(3,4)26(38)11-14-40(27,39)7/h8-9,18,21,24-35,43-49H,10-17,19-20H2,1-7H3
• InChI Key: KXRVYYQQFWMOLM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₁₃
• Molecular Weight: 764.90 g/mol
• Exact Mass: 764.43469209 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 13
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7979	79.79%
Caco-2	-	0.8773	87.73%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8771	87.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8372	83.72%
OATP1B3 inhibitior	-	0.3399	33.99%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5526	55.26%
BSEP inhibitior	+	0.6246	62.46%
P-glycoprotein inhibitior	+	0.7533	75.33%
P-glycoprotein substrate	+	0.5841	58.41%
CYP3A4 substrate	+	0.7360	73.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8846	88.46%
CYP3A4 inhibition	-	0.8893	88.93%
CYP2C9 inhibition	-	0.8700	87.00%
CYP2C19 inhibition	-	0.9168	91.68%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.9103	91.03%
CYP2C8 inhibition	+	0.5599	55.99%
CYP inhibitory promiscuity	-	0.9729	97.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6031	60.31%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9151	91.51%
Skin irritation	-	0.5756	57.56%
Skin corrosion	-	0.9428	94.28%
Ames mutagenesis	-	0.5837	58.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7466	74.66%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7158	71.58%
skin sensitisation	-	0.8881	88.81%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.9306	93.06%
Acute Oral Toxicity (c)	III	0.7259	72.59%
Estrogen receptor binding	+	0.7897	78.97%
Androgen receptor binding	+	0.7325	73.25%
Thyroid receptor binding	-	0.5680	56.80%
Glucocorticoid receptor binding	+	0.6968	69.68%
Aromatase binding	+	0.6333	63.33%
PPAR gamma	+	0.7489	74.89%
Honey bee toxicity	-	0.7030	70.30%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9769	97.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.61%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.48%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.48%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.86%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.65%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.54%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.98%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.87%	82.69%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.71%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.05%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	86.37%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.16%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.76%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.06%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.39%	96.47%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.88%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	82.08%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.73%	91.07%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.34%	92.78%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.94%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.25%	90.71%

Plants that contains it

• Ilex crenata

Cross-Links

• PubChem: 85445607
• LOTUS: LTS0034865
• wikiData: Q105147483