Erythrodiol 3-palmitate

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	78532c7c-76d2-4711-8420-33a66cd286e0
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate
SMILES (Canonical)	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)CO)C)C)C
SMILES (Isomeric)	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)C
InChI	InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-26-27-43(6)37(42(39,4)5)25-28-45(8)38(43)24-23-35-36-33-41(2,3)29-31-46(36,34-47)32-30-44(35,45)7/h23,36-39,47H,9-22,24-34H2,1-8H3/t36-,37-,38+,39-,43-,44+,45+,46+/m0/s1
InChI Key	ZOXWEJMCUKRYDD-XCNRMXNJSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₆H₈₀O₃
Molecular Weight	681.10 g/mol
Exact Mass	680.61074641 g/mol
Topological Polar Surface Area (TPSA)	46.50 Å²
XlogP	15.50
Atomic LogP (AlogP)	13.17
H-Bond Acceptor	3
H-Bond Donor	1
Rotatable Bonds	16

Synonyms

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19833-13-7

[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate

Erythrodiol 3-O-palmitate

CHEBI:176289

DTXSID001246471

AKOS032962200

Olean-12-ene-3,28-diol, 3-palmitate

Palmitic acid, 28-hydroxyolean-12-en-3-yl ester

Olean-12-ene-3,28-diol, 3-hexadecanoate, (3beta)-

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	+	0.9974	99.74%
Caco-2	-	0.7953	79.53%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8636	86.36%
OATP2B1 inhibitior	-	0.5661	56.61%
OATP1B1 inhibitior	+	0.7276	72.76%
OATP1B3 inhibitior	+	0.9331	93.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.9323	93.23%
P-glycoprotein inhibitior	+	0.7062	70.62%
P-glycoprotein substrate	-	0.6094	60.94%
CYP3A4 substrate	+	0.7083	70.83%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.7100	71.00%
CYP2C9 inhibition	-	0.6208	62.08%
CYP2C19 inhibition	-	0.6809	68.09%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.8090	80.90%
CYP2C8 inhibition	+	0.6398	63.98%
CYP inhibitory promiscuity	-	0.6069	60.69%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5803	58.03%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.8942	89.42%
Skin irritation	-	0.6291	62.91%
Skin corrosion	-	0.9761	97.61%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3820	38.20%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.8966	89.66%
skin sensitisation	-	0.7357	73.57%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8072	80.72%
Acute Oral Toxicity (c)	III	0.7575	75.75%
Estrogen receptor binding	+	0.6690	66.90%
Androgen receptor binding	+	0.6955	69.55%
Thyroid receptor binding	-	0.5153	51.53%
Glucocorticoid receptor binding	+	0.6531	65.31%
Aromatase binding	+	0.6237	62.37%
PPAR gamma	+	0.5689	56.89%
Honey bee toxicity	-	0.8670	86.70%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7483	74.83%
Fish aquatic toxicity	+	0.9962	99.62%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.50%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.59%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.71%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.62%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	93.55%	98.03%
CHEMBL5255	O00206	Toll-like receptor 4	93.03%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.47%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.73%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.93%	82.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.36%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	87.18%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.49%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.47%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.83%	97.29%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.59%	91.81%
CHEMBL221	P23219	Cyclooxygenase-1	84.81%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.37%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.24%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.88%	100.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.76%	90.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.01%	94.33%
CHEMBL3180	O00748	Carboxylesterase 2	80.98%	90.00%

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.