10-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	ef2fe279-3341-4322-acb2-a3904d76bd70
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI	InChI=1S/C42H68O14/c1-37(2)13-15-42(36(51)52)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(39(4,20-45)25(38)9-12-41(26,40)6)55-35-33(31(49)29(47)24(19-44)54-35)56-34-32(50)30(48)28(46)23(18-43)53-34/h7,22-35,43-50H,8-20H2,1-6H3,(H,51,52)
InChI Key	WCMJLEULXWUCRF-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₂H₆₈O₁₄
Molecular Weight	797.00 g/mol
Exact Mass	796.46090684 g/mol
Topological Polar Surface Area (TPSA)	236.00 Å²
XlogP	3.10
Atomic LogP (AlogP)	1.85
H-Bond Acceptor	13
H-Bond Donor	9
Rotatable Bonds	8

Synonyms

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Olean-12-en-28-oic acid, 3-[(2-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]-23-hydroxy-, (3beta,4alpha)-

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7499	74.99%
Caco-2	-	0.8829	88.29%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8758	87.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8048	80.48%
OATP1B3 inhibitior	-	0.5977	59.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5776	57.76%
BSEP inhibitior	-	0.6172	61.72%
P-glycoprotein inhibitior	+	0.7466	74.66%
P-glycoprotein substrate	-	0.8532	85.32%
CYP3A4 substrate	+	0.7073	70.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.9589	95.89%
CYP2C9 inhibition	-	0.8763	87.63%
CYP2C19 inhibition	-	0.9003	90.03%
CYP2D6 inhibition	-	0.9427	94.27%
CYP1A2 inhibition	-	0.8671	86.71%
CYP2C8 inhibition	+	0.6211	62.11%
CYP inhibitory promiscuity	-	0.9423	94.23%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6313	63.13%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9136	91.36%
Skin irritation	-	0.6520	65.20%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	-	0.9170	91.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3636	36.36%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.8940	89.40%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7822	78.22%
Estrogen receptor binding	+	0.7584	75.84%
Androgen receptor binding	+	0.7349	73.49%
Thyroid receptor binding	-	0.6446	64.46%
Glucocorticoid receptor binding	+	0.5854	58.54%
Aromatase binding	+	0.6384	63.84%
PPAR gamma	+	0.7099	70.99%
Honey bee toxicity	-	0.7662	76.62%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6450	64.50%
Fish aquatic toxicity	+	0.9603	96.03%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	94.70%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.05%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.35%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.94%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.03%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.58%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.26%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.15%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.24%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.03%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.81%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.51%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.98%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.76%	94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Pulsatilla patens subsp. multifida