Bisabolene der. sed-2

Details

• Internal ID: ac95d5c1-6f94-48ff-a4c3-5c6ffb5277c4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)C(CC1)(C(C)CCC=C(C)C)O
• SMILES (Isomeric): CC1=CC(=O)C(CC1)(C(C)CCC=C(C)C)O
• InChI: InChI=1S/C15H24O2/c1-11(2)6-5-7-13(4)15(17)9-8-12(3)10-14(15)16/h6,10,13,17H,5,7-9H2,1-4H3
• InChI Key: QCLWFRYXYGDIEZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 96400-35-0
• NSC379489
• DTXSID90321650
• NSC-379489

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.7543	75.43%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8158	81.58%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.8882	88.82%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8520	85.20%
P-glycoprotein inhibitior	-	0.9742	97.42%
P-glycoprotein substrate	-	0.8687	86.87%
CYP3A4 substrate	-	0.5134	51.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8865	88.65%
CYP3A4 inhibition	-	0.8356	83.56%
CYP2C9 inhibition	-	0.8579	85.79%
CYP2C19 inhibition	-	0.7678	76.78%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.8694	86.94%
CYP2C8 inhibition	-	0.9869	98.69%
CYP inhibitory promiscuity	-	0.8824	88.24%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6420	64.20%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.4855	48.55%
Skin irritation	+	0.6446	64.46%
Skin corrosion	-	0.9731	97.31%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6463	64.63%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5507	55.07%
skin sensitisation	+	0.7662	76.62%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6214	62.14%
Acute Oral Toxicity (c)	III	0.8370	83.70%
Estrogen receptor binding	-	0.8732	87.32%
Androgen receptor binding	-	0.6162	61.62%
Thyroid receptor binding	-	0.5641	56.41%
Glucocorticoid receptor binding	+	0.5653	56.53%
Aromatase binding	-	0.8121	81.21%
PPAR gamma	-	0.5112	51.12%
Honey bee toxicity	-	0.8566	85.66%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9613	96.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.26%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	93.27%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.84%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.71%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.46%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.54%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.48%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.29%	96.90%

Plants that contains it

• Asteriscus graveolens

Cross-Links

• PubChem: 342513
• LOTUS: LTS0252536
• wikiData: Q82079671