Cedryl 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	f2e14cda-88a9-41b5-bdf3-537229fd43f7
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
IUPAC Name	[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
SMILES (Canonical)	CC1CCC2C13CCC(C(C3)C2(C)C)(C)OC(=O)C
SMILES (Isomeric)	C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)OC(=O)C
InChI	InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1
InChI Key	HQKQRXZEXPXXIG-DTWJZALFSA-N
Popularity	23 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₇H₂₈O₂
Molecular Weight	264.40 g/mol
Exact Mass	264.208930132 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	4.50
Atomic LogP (AlogP)	4.18
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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77-54-3

Cedrol acetate

Cedrol, acetate

61789-42-2

Cedranyl acetate

0WS0WJ9WNV

[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate

Cedarwood acetate

(3R,3aS,6R,7R,8aS)-3,6,8,8-Tetramethyloctahydro-1H-3a,7-methanoazulen-6-yl acetate

1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, 6-acetate, (3R,3aS,6R,7R,8aS)-

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	+	0.9963	99.63%
Caco-2	+	0.6686	66.86%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6101	61.01%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9413	94.13%
OATP1B3 inhibitior	+	0.9692	96.92%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8561	85.61%
P-glycoprotein inhibitior	-	0.8169	81.69%
P-glycoprotein substrate	-	0.9002	90.02%
CYP3A4 substrate	+	0.5675	56.75%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	-	0.9489	94.89%
CYP2C9 inhibition	-	0.8339	83.39%
CYP2C19 inhibition	-	0.6196	61.96%
CYP2D6 inhibition	-	0.9565	95.65%
CYP1A2 inhibition	-	0.8766	87.66%
CYP2C8 inhibition	-	0.8721	87.21%
CYP inhibitory promiscuity	-	0.9786	97.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5849	58.49%
Eye corrosion	-	0.8624	86.24%
Eye irritation	+	0.5593	55.93%
Skin irritation	+	0.5640	56.40%
Skin corrosion	-	0.9664	96.64%
Ames mutagenesis	-	0.8154	81.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4288	42.88%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6071	60.71%
skin sensitisation	+	0.7439	74.39%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6052	60.52%
Acute Oral Toxicity (c)	III	0.7694	76.94%
Estrogen receptor binding	+	0.7273	72.73%
Androgen receptor binding	-	0.6409	64.09%
Thyroid receptor binding	+	0.5267	52.67%
Glucocorticoid receptor binding	-	0.5771	57.71%
Aromatase binding	-	0.5915	59.15%
PPAR gamma	-	0.6903	69.03%
Honey bee toxicity	-	0.5778	57.78%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6345	63.45%
Fish aquatic toxicity	+	0.9606	96.06%

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	96.98%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.75%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.91%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.61%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.20%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.00%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.34%	96.38%

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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