10-[5-Hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-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	51d238d2-67a5-461c-a9e1-e53edb3a3cce
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-carboxylic acid
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O
SMILES (Isomeric)	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O
InChI	InChI=1S/C47H76O16/c1-22-30(50)32(52)34(54)38(59-22)63-37-36(62-39-35(55)33(53)31(51)26(20-48)60-39)25(49)21-58-40(37)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)
InChI Key	NUAUANNZZLZVPK-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₇H₇₆O₁₆
Molecular Weight	897.10 g/mol
Exact Mass	896.51333633 g/mol
Topological Polar Surface Area (TPSA)	255.00 Å²
XlogP	3.30
Atomic LogP (AlogP)	2.37
H-Bond Acceptor	15
H-Bond Donor	9
Rotatable Bonds	8

Synonyms

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There are no found synonyms.

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	+	0.7891	78.91%
Caco-2	-	0.8872	88.72%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8567	85.67%
OATP2B1 inhibitior	-	0.8795	87.95%
OATP1B1 inhibitior	-	0.3389	33.89%
OATP1B3 inhibitior	-	0.5700	57.00%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	+	0.5651	56.51%
P-glycoprotein inhibitior	+	0.7575	75.75%
P-glycoprotein substrate	-	0.7286	72.86%
CYP3A4 substrate	+	0.7214	72.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.9300	93.00%
CYP2C9 inhibition	-	0.8838	88.38%
CYP2C19 inhibition	-	0.9101	91.01%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.8933	89.33%
CYP2C8 inhibition	+	0.6563	65.63%
CYP inhibitory promiscuity	-	0.9668	96.68%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6254	62.54%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9073	90.73%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6505	65.05%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.9750	97.50%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.8685	86.85%
Acute Oral Toxicity (c)	III	0.7945	79.45%
Estrogen receptor binding	+	0.7698	76.98%
Androgen receptor binding	+	0.7186	71.86%
Thyroid receptor binding	-	0.6131	61.31%
Glucocorticoid receptor binding	+	0.6512	65.12%
Aromatase binding	+	0.6458	64.58%
PPAR gamma	+	0.7541	75.41%
Honey bee toxicity	-	0.6955	69.55%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9411	94.11%

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	96.83%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.39%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.64%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.93%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.79%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.04%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.56%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.04%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.39%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.47%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.00%	99.17%
CHEMBL5028	O14672	ADAM10	81.79%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.19%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	81.00%	92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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