2-Hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

Details

• Internal ID: 36314229-bb59-499b-ab77-b4d4e7931724
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-hydroxy-4,5,9,9,13,20,20-heptamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C26CC1OC6=O)O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C)C
• SMILES (Isomeric): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C26CC1OC6=O)O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C)C
• InChI: InChI=1S/C41H64O13/c1-36(2)14-20-19-8-9-24-38(5)12-11-26(53-34-32(48)30(46)29(45)22(52-34)18-51-33-31(47)28(44)21(42)17-50-33)37(3,4)23(38)10-13-39(24,6)40(19,7)15-25(43)41(20)16-27(36)54-35(41)49/h8,20-34,42-48H,9-18H2,1-7H3
• InChI Key: YMNUAVJTBGUEFW-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): 205.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 13
• H-Bond Donor: 7
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8887	88.87%
Caco-2	-	0.8857	88.57%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8322	83.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8010	80.10%
OATP1B3 inhibitior	+	0.8675	86.75%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4510	45.10%
P-glycoprotein inhibitior	+	0.7638	76.38%
P-glycoprotein substrate	-	0.5660	56.60%
CYP3A4 substrate	+	0.7323	73.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8554	85.54%
CYP3A4 inhibition	-	0.9355	93.55%
CYP2C9 inhibition	-	0.7849	78.49%
CYP2C19 inhibition	-	0.8690	86.90%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.8852	88.52%
CYP2C8 inhibition	+	0.6513	65.13%
CYP inhibitory promiscuity	-	0.9360	93.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5493	54.93%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9141	91.41%
Skin irritation	-	0.5358	53.58%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6926	69.26%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7030	70.30%
skin sensitisation	-	0.8843	88.43%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8335	83.35%
Acute Oral Toxicity (c)	III	0.5590	55.90%
Estrogen receptor binding	+	0.7115	71.15%
Androgen receptor binding	+	0.7359	73.59%
Thyroid receptor binding	-	0.6107	61.07%
Glucocorticoid receptor binding	+	0.6612	66.12%
Aromatase binding	+	0.6607	66.07%
PPAR gamma	+	0.7426	74.26%
Honey bee toxicity	-	0.6930	69.30%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5850	58.50%
Fish aquatic toxicity	+	0.9784	97.84%

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	95.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.78%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.50%	97.09%
CHEMBL1871	P10275	Androgen Receptor	91.71%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.22%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.54%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	87.36%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.07%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.85%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.17%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	86.11%	92.50%
CHEMBL5957	P21589	5'-nucleotidase	84.73%	97.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.25%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	83.12%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.56%	92.62%
CHEMBL2581	P07339	Cathepsin D	81.71%	98.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.42%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.08%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	80.25%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.23%	82.69%

Plants that contains it

• Acacia auriculiformis
• Archidendron molle

Cross-Links

• PubChem: 85286777
• LOTUS: LTS0066936
• wikiData: Q105350651