Bisabola-1,3,5,7(14),10-pentaene

Details

• Internal ID: 941cda7d-5533-4104-939c-d5f8c9088edc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-methyl-4-(6-methylhepta-1,5-dien-2-yl)benzene
• SMILES (Canonical): CC1=CC=C(C=C1)C(=C)CCC=C(C)C
• SMILES (Isomeric): CC1=CC=C(C=C1)C(=C)CCC=C(C)C
• InChI: InChI=1S/C15H20/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11H,4-5,7H2,1-3H3
• InChI Key: YAZBKDRDYPAXAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.156500638 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.75
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• Bisabola-1,3,5,7(14),10-pentaene
• 4999-58-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.9752	97.52%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.3799	37.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9100	91.00%
OATP1B3 inhibitior	+	0.9028	90.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6379	63.79%
P-glycoprotein inhibitior	-	0.9636	96.36%
P-glycoprotein substrate	-	0.9308	93.08%
CYP3A4 substrate	-	0.6709	67.09%
CYP2C9 substrate	-	0.6690	66.90%
CYP2D6 substrate	-	0.6900	69.00%
CYP3A4 inhibition	-	0.8841	88.41%
CYP2C9 inhibition	-	0.8775	87.75%
CYP2C19 inhibition	-	0.7764	77.64%
CYP2D6 inhibition	-	0.8980	89.80%
CYP1A2 inhibition	-	0.6969	69.69%
CYP2C8 inhibition	-	0.8641	86.41%
CYP inhibitory promiscuity	+	0.5195	51.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Warning	0.4577	45.77%
Eye corrosion	+	0.4917	49.17%
Eye irritation	+	0.9608	96.08%
Skin irritation	+	0.8096	80.96%
Skin corrosion	-	0.9200	92.00%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4040	40.40%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.9420	94.20%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.4726	47.26%
Acute Oral Toxicity (c)	III	0.8830	88.30%
Estrogen receptor binding	-	0.6291	62.91%
Androgen receptor binding	-	0.6687	66.87%
Thyroid receptor binding	-	0.6612	66.12%
Glucocorticoid receptor binding	-	0.6573	65.73%
Aromatase binding	+	0.5457	54.57%
PPAR gamma	-	0.5230	52.30%
Honey bee toxicity	-	0.9430	94.30%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9930	99.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	90.81%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	88.82%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.24%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.79%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.74%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.70%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.84%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	81.70%	90.17%

Plants that contains it

• Aucklandia costus
• Dolomiaea souliei

Cross-Links

• PubChem: 5316440
• NPASS: NPC20657