Bisabola-1,7(14),10-trien-1-ol-4-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	f4f81ee8-3b56-47bf-839d-1540edecc1a4
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one
SMILES (Canonical)	CC1=CC(C(CC1=O)C(=C)CCC=C(C)C)O
SMILES (Isomeric)	CC1=C[C@H]([C@@H](CC1=O)C(=C)CCC=C(C)C)O
InChI	InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,13,15,17H,3,5,7,9H2,1-2,4H3/t13-,15+/m0/s1
InChI Key	OCULPYOOSGFLRB-DZGCQCFKSA-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	3.20
Atomic LogP (AlogP)	3.19
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	4

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	+	0.9955	99.55%
Caco-2	+	0.6486	64.86%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8571	85.71%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9159	91.59%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8504	85.04%
P-glycoprotein inhibitior	-	0.9179	91.79%
P-glycoprotein substrate	-	0.8675	86.75%
CYP3A4 substrate	-	0.5377	53.77%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.8566	85.66%
CYP3A4 inhibition	-	0.7103	71.03%
CYP2C9 inhibition	-	0.8328	83.28%
CYP2C19 inhibition	-	0.7743	77.43%
CYP2D6 inhibition	-	0.8770	87.70%
CYP1A2 inhibition	-	0.7883	78.83%
CYP2C8 inhibition	-	0.9424	94.24%
CYP inhibitory promiscuity	-	0.7723	77.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.7056	70.56%
Eye corrosion	-	0.9155	91.55%
Eye irritation	-	0.5819	58.19%
Skin irritation	+	0.5289	52.89%
Skin corrosion	-	0.9664	96.64%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4648	46.48%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.7582	75.82%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5797	57.97%
Acute Oral Toxicity (c)	III	0.7747	77.47%
Estrogen receptor binding	-	0.8024	80.24%
Androgen receptor binding	-	0.7778	77.78%
Thyroid receptor binding	-	0.6709	67.09%
Glucocorticoid receptor binding	-	0.6038	60.38%
Aromatase binding	-	0.8580	85.80%
PPAR gamma	-	0.6532	65.32%
Honey bee toxicity	-	0.7787	77.87%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9821	98.21%

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	92.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.80%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.13%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.15%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.90%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.05%	100.00%

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.

Breonia chinensis

Campylotropis hirtella

Dendrobium loddigesii

Distephanus angulifolius

Eucalyptus apodophylla

Glycosmis macrophylla

Gypsophila perfoliata

Hypericum polyanthemum