(4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one

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	cdad0be8-4f56-470c-b8f5-a5e6fd3b791d
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one
SMILES (Canonical)	CC1=CC(=O)C(=C(C)CCC=C(C)C)CC1O
SMILES (Isomeric)	CC1=CC(=O)/C(=C(\C)/CCC=C(C)C)/C[C@@H]1O
InChI	InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,14,16H,5,7,9H2,1-4H3/b13-11+/t14-/m0/s1
InChI Key	XYLPDPPGAMCDQW-CMPYXILNSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₂O₂
Molecular Weight	234.33 g/mol
Exact Mass	234.161979940 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	3.00
Atomic LogP (AlogP)	3.33
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	3

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	+	1.0000	100.00%
Caco-2	+	0.8291	82.91%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7593	75.93%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9388	93.88%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7202	72.02%
P-glycoprotein inhibitior	-	0.9654	96.54%
P-glycoprotein substrate	-	0.8480	84.80%
CYP3A4 substrate	-	0.5345	53.45%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8503	85.03%
CYP3A4 inhibition	-	0.7851	78.51%
CYP2C9 inhibition	-	0.9318	93.18%
CYP2C19 inhibition	-	0.9114	91.14%
CYP2D6 inhibition	-	0.9136	91.36%
CYP1A2 inhibition	-	0.7966	79.66%
CYP2C8 inhibition	-	0.9505	95.05%
CYP inhibitory promiscuity	-	0.8839	88.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.7099	70.99%
Eye corrosion	-	0.9481	94.81%
Eye irritation	+	0.5854	58.54%
Skin irritation	+	0.6611	66.11%
Skin corrosion	-	0.9718	97.18%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5807	58.07%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	+	0.8604	86.04%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5515	55.15%
Acute Oral Toxicity (c)	III	0.7425	74.25%
Estrogen receptor binding	-	0.7092	70.92%
Androgen receptor binding	-	0.7892	78.92%
Thyroid receptor binding	-	0.7274	72.74%
Glucocorticoid receptor binding	+	0.6167	61.67%
Aromatase binding	-	0.8772	87.72%
PPAR gamma	+	0.6085	60.85%
Honey bee toxicity	-	0.9000	90.00%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9625	96.25%

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
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.47%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.39%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.33%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.50%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	81.35%	94.73%

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.

Breonia chinensis

Campylotropis hirtella

Dendrobium loddigesii

Distephanus angulifolius

Eucalyptus apodophylla

Glycosmis macrophylla

Gypsophila perfoliata

Hypericum polyanthemum