Bauerenyl acetate

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	3b2ec2a0-34a6-400a-8d89-0b399117f3f7
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	[(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
SMILES (Canonical)	CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)OC(=O)C)(C)C)C)C
SMILES (Isomeric)	C[C@@H]1CC[C@@]2(CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)OC(=O)C)C)C)C
InChI	InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3/t20-,21+,23+,25+,26+,27-,29-,30-,31-,32+/m1/s1
InChI Key	DTHUXXMWYWKQKX-QXZXTIJDSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₂H₅₂O₂
Molecular Weight	468.80 g/mol
Exact Mass	468.396730897 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	9.60
Atomic LogP (AlogP)	8.60
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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Bauerenol acetate

17020-04-1

[(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate

Ilexol, acetate

DTXSID00937746

CHEBI:179066

DTHUXXMWYWKQKX-QXZXTIJDSA-N

Bauerenol (7-bauerenenol) acetate

NSC741684

AKOS040761405

There are more than 10 synonyms. If you wish to see them all click here.

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	+	1.0000	100.00%
Caco-2	+	0.5065	50.65%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7182	71.82%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.7588	75.88%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9573	95.73%
P-glycoprotein inhibitior	+	0.6054	60.54%
P-glycoprotein substrate	-	0.7771	77.71%
CYP3A4 substrate	+	0.6937	69.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8326	83.26%
CYP2C9 inhibition	-	0.8546	85.46%
CYP2C19 inhibition	+	0.7404	74.04%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.8654	86.54%
CYP2C8 inhibition	+	0.5242	52.42%
CYP inhibitory promiscuity	-	0.8356	83.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4710	47.10%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9216	92.16%
Skin irritation	+	0.5106	51.06%
Skin corrosion	-	0.9867	98.67%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7305	73.05%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7084	70.84%
skin sensitisation	+	0.6846	68.46%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5065	50.65%
Acute Oral Toxicity (c)	III	0.8704	87.04%
Estrogen receptor binding	+	0.7620	76.20%
Androgen receptor binding	+	0.7415	74.15%
Thyroid receptor binding	+	0.6472	64.72%
Glucocorticoid receptor binding	+	0.8275	82.75%
Aromatase binding	+	0.6992	69.92%
PPAR gamma	+	0.7359	73.59%
Honey bee toxicity	-	0.7725	77.25%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6195	61.95%
Fish aquatic toxicity	+	0.9965	99.65%

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	97.19%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.81%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.28%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.78%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.68%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.88%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.38%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.11%	94.78%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.98%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	81.52%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.18%	91.19%

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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Moquiniastrum polymorphum subsp. polymorphum

Picris hieracioides

Stevia salicifolia