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

Details

• Internal ID: 85fa955f-f82f-450a-90b0-28f725d3a140
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19?,21-,22?,23?,24?,25-,26+,27-,28?,29+,31?,32?,33?,34?,35?,36?/m1/s1
• InChI Key: LARPFJIXBULVPK-JSTBTDKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₁₀
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.40299804 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7816	78.16%
Caco-2	-	0.8324	83.24%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8204	82.04%
OATP2B1 inhibitior	-	0.5801	58.01%
OATP1B1 inhibitior	+	0.8670	86.70%
OATP1B3 inhibitior	-	0.3793	37.93%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6776	67.76%
BSEP inhibitior	-	0.6456	64.56%
P-glycoprotein inhibitior	+	0.6758	67.58%
P-glycoprotein substrate	-	0.6945	69.45%
CYP3A4 substrate	+	0.7135	71.35%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.8962	89.62%
CYP2C9 inhibition	-	0.9176	91.76%
CYP2C19 inhibition	-	0.8899	88.99%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.8393	83.93%
CYP2C8 inhibition	+	0.5716	57.16%
CYP inhibitory promiscuity	-	0.9592	95.92%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6960	69.60%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9222	92.22%
Skin irritation	-	0.5684	56.84%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.8370	83.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7162	71.62%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.9134	91.34%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7534	75.34%
Acute Oral Toxicity (c)	III	0.7112	71.12%
Estrogen receptor binding	+	0.6127	61.27%
Androgen receptor binding	+	0.7376	73.76%
Thyroid receptor binding	-	0.5700	57.00%
Glucocorticoid receptor binding	+	0.6681	66.81%
Aromatase binding	+	0.6425	64.25%
PPAR gamma	+	0.6368	63.68%
Honey bee toxicity	-	0.7688	76.88%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6650	66.50%
Fish aquatic toxicity	+	0.9323	93.23%

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	94.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.89%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.45%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.32%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.38%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.81%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.77%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.30%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.95%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	84.26%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	83.04%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.04%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.16%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.12%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.06%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.23%	91.07%

Plants that contains it

• Rhodomyrtus tomentosa
• Sesamum indicum

Cross-Links

• PubChem: 11968830
• NPASS: NPC106486