Isobisabolene

Details

• Internal ID: fff70f57-1867-4279-94f3-6e961bbc37cf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-(6-methylhepta-1,5-dien-2-yl)-4-methylidenecyclohexane
• SMILES (Canonical): CC(=CCCC(=C)C1CCC(=C)CC1)C
• SMILES (Isomeric): CC(=CCCC(=C)C1CCC(=C)CC1)C
• InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,15H,3-5,7-11H2,1-2H3
• InChI Key: XMGWPQCLCZIWPP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.04
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 6009-90-1
• DTXSID201346788
• 3(15),7(14),10-Bisabolatriene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.8036	80.36%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5414	54.14%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9141	91.41%
OATP1B3 inhibitior	+	0.9176	91.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8100	81.00%
P-glycoprotein inhibitior	-	0.9462	94.62%
P-glycoprotein substrate	-	0.9371	93.71%
CYP3A4 substrate	-	0.5830	58.30%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.7415	74.15%
CYP3A4 inhibition	-	0.9431	94.31%
CYP2C9 inhibition	-	0.8936	89.36%
CYP2C19 inhibition	-	0.8642	86.42%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.7245	72.45%
CYP2C8 inhibition	-	0.9273	92.73%
CYP inhibitory promiscuity	-	0.6236	62.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Warning	0.4768	47.68%
Eye corrosion	+	0.7771	77.71%
Eye irritation	+	0.9121	91.21%
Skin irritation	+	0.7084	70.84%
Skin corrosion	-	0.9829	98.29%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3646	36.46%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.9512	95.12%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.7229	72.29%
Acute Oral Toxicity (c)	III	0.7523	75.23%
Estrogen receptor binding	-	0.8925	89.25%
Androgen receptor binding	-	0.7876	78.76%
Thyroid receptor binding	-	0.7734	77.34%
Glucocorticoid receptor binding	-	0.5747	57.47%
Aromatase binding	-	0.6968	69.68%
PPAR gamma	-	0.5624	56.24%
Honey bee toxicity	-	0.9269	92.69%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9968	99.68%

Targets

Proven Targets:

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	95.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.01%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.24%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.72%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.54%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.72%	95.89%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 21724304
• NPASS: NPC289665