[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2S,3S,5S)-5-hydroxy-3,4-bis[[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 58037821-04ec-4fc0-acf8-bd2aa9c1a5e0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2S,3S,5S)-5-hydroxy-3,4-bis[[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)(O)OCC3C(C(C(C(O3)(O)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)OC1(C(C(C(C(O1)CO)O)O)O)O)OC1(C(C(C(C(O1)CO)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2C(O[C@@]([C@H](C2O)O)(O)OCC3[C@H](C([C@@H]([C@](O3)(O)OC(=O)[C@@]45CC[C@@]6(C(=CCC7[C@]6(CCC8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@H](C([C@H](CO9)O)O[C@]1([C@H](C([C@@H](C(O1)CO)O)O)O)O)O[C@]1([C@H](C([C@@H](C(O1)CO)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C65H106O35/c1-25-36(70)40(74)44(78)53(91-25)93-47-31(22-68)96-62(85,52(83)45(47)79)90-24-32-39(73)43(77)51(82)65(88,97-32)100-55(84)61-17-15-56(2,3)19-27(61)26-9-10-34-58(6)13-12-35(57(4,5)33(58)11-14-60(34,8)59(26,7)16-18-61)92-54-48(99-64(87)50(81)42(76)38(72)30(21-67)95-64)46(28(69)23-89-54)98-63(86)49(80)41(75)37(71)29(20-66)94-63/h9,25,27-54,66-83,85-88H,10-24H2,1-8H3/t25-,27+,28+,29?,30?,31?,32?,33?,34?,35+,36-,37-,38-,39-,40+,41?,42?,43?,44+,45?,46?,47-,48+,49+,50+,51+,52+,53?,54+,58+,59-,60-,61+,62+,63-,64-,65-/m1/s1
• InChI Key: LMVPDXSPXOXJKL-ZYLJKKMDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₁₀₆O₃₅
• Molecular Weight: 1447.50 g/mol
• Exact Mass: 1446.6514651 g/mol
• Topological Polar Surface Area (TPSA): 573.00 Ų
• XlogP: -5.30
• Atomic LogP (AlogP): -7.44
• H-Bond Acceptor: 35
• H-Bond Donor: 22
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8467	84.67%
Caco-2	-	0.8652	86.52%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8556	85.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7737	77.37%
OATP1B3 inhibitior	-	0.4171	41.71%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6526	65.26%
BSEP inhibitior	+	0.9217	92.17%
P-glycoprotein inhibitior	+	0.7436	74.36%
P-glycoprotein substrate	+	0.5624	56.24%
CYP3A4 substrate	+	0.7441	74.41%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.8829	88.29%
CYP2C9 inhibition	-	0.8581	85.81%
CYP2C19 inhibition	-	0.8759	87.59%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	-	0.8595	85.95%
CYP2C8 inhibition	+	0.7877	78.77%
CYP inhibitory promiscuity	-	0.9495	94.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6113	61.13%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8971	89.71%
Skin irritation	-	0.6571	65.71%
Skin corrosion	-	0.9409	94.09%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7598	75.98%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8770	87.70%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.8962	89.62%
Acute Oral Toxicity (c)	III	0.7443	74.43%
Estrogen receptor binding	+	0.7012	70.12%
Androgen receptor binding	+	0.7703	77.03%
Thyroid receptor binding	+	0.6750	67.50%
Glucocorticoid receptor binding	+	0.7805	78.05%
Aromatase binding	+	0.6791	67.91%
PPAR gamma	+	0.8035	80.35%
Honey bee toxicity	-	0.6377	63.77%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6245	62.45%
Fish aquatic toxicity	+	0.9552	95.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.24%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.96%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.62%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.25%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	91.68%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.19%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.01%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.49%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.17%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.22%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.71%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	84.88%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.61%	95.50%
CHEMBL5028	O14672	ADAM10	84.25%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.04%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.65%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.75%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.58%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.14%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.61%	94.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.80%	90.24%

Plants that contains it

• Meryta lanceolata

Cross-Links

• PubChem: 162903742
• LOTUS: LTS0095539
• wikiData: Q105154158