4a-(Hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6-tetrol

Details

• Internal ID: a2250e67-3e03-4eb5-8692-0a4f50133c33
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6-tetrol
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(C(C2(C(C1O)O)CO)O)O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C
• SMILES (Isomeric): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(C(C2(C(C1O)O)CO)O)O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C
• InChI: InChI=1S/C41H68O15/c1-36(2)14-19-18-8-9-23-38(5)12-11-24(56-35-29(48)27(46)26(45)21(55-35)16-54-34-28(47)25(44)20(43)15-53-34)37(3,4)22(38)10-13-39(23,6)40(18,7)31(50)33(52)41(19,17-42)32(51)30(36)49/h8,19-35,42-52H,9-17H2,1-7H3
• InChI Key: HYKFKPWSPZUJNB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₈O₁₅
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.45582146 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.69
• H-Bond Acceptor: 15
• H-Bond Donor: 11
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7084	70.84%
Caco-2	-	0.8851	88.51%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7876	78.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8226	82.26%
OATP1B3 inhibitior	-	0.4367	43.67%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.6543	65.43%
P-glycoprotein inhibitior	+	0.7466	74.66%
P-glycoprotein substrate	-	0.6152	61.52%
CYP3A4 substrate	+	0.7291	72.91%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.9345	93.45%
CYP2C9 inhibition	-	0.8819	88.19%
CYP2C19 inhibition	-	0.8988	89.88%
CYP2D6 inhibition	-	0.9401	94.01%
CYP1A2 inhibition	-	0.8923	89.23%
CYP2C8 inhibition	+	0.6636	66.36%
CYP inhibitory promiscuity	-	0.9600	96.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6252	62.52%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9108	91.08%
Skin irritation	-	0.6425	64.25%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7452	74.52%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8896	88.96%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.8920	89.20%
Acute Oral Toxicity (c)	III	0.7434	74.34%
Estrogen receptor binding	+	0.7251	72.51%
Androgen receptor binding	+	0.7391	73.91%
Thyroid receptor binding	-	0.5785	57.85%
Glucocorticoid receptor binding	+	0.6208	62.08%
Aromatase binding	+	0.6527	65.27%
PPAR gamma	+	0.7288	72.88%
Honey bee toxicity	-	0.7625	76.25%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6050	60.50%
Fish aquatic toxicity	+	0.9174	91.74%

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	98.63%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.70%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.88%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.51%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.76%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.24%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.02%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.92%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.92%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.56%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.53%	90.00%
CHEMBL5957	P21589	5'-nucleotidase	86.04%	97.78%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.89%	96.21%
CHEMBL1871	P10275	Androgen Receptor	85.35%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	85.10%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.42%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.80%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.42%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.92%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.89%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.85%	83.57%

Plants that contains it

• Hydrocotyle ranunculoides

Cross-Links

• PubChem: 163028469
• LOTUS: LTS0264119
• wikiData: Q105035347