Isobazzanene

Details

• Internal ID: 327ce0e8-53b7-4051-b75f-e7a05dfa4989
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: (4R)-4-(5,5-dimethylcyclopenten-1-yl)-1,4-dimethylcyclohexene
• SMILES (Canonical): CC1=CCC(CC1)(C)C2=CCCC2(C)C
• SMILES (Isomeric): CC1=CC[C@](CC1)(C)C2=CCCC2(C)C
• InChI: InChI=1S/C15H24/c1-12-7-10-15(4,11-8-12)13-6-5-9-14(13,2)3/h6-7H,5,8-11H2,1-4H3/t15-/m0/s1
• InChI Key: WUOZOSFJWTXTKG-HNNXBMFYSA-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: 4.60
• Atomic LogP (AlogP): 4.87
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• WUOZOSFJWTXTKG-HNNXBMFYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.9454	94.54%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.5307	53.07%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9292	92.92%
OATP1B3 inhibitior	-	0.2206	22.06%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7809	78.09%
P-glycoprotein inhibitior	-	0.9387	93.87%
P-glycoprotein substrate	-	0.9265	92.65%
CYP3A4 substrate	-	0.5625	56.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7625	76.25%
CYP3A4 inhibition	-	0.9465	94.65%
CYP2C9 inhibition	-	0.8877	88.77%
CYP2C19 inhibition	-	0.8640	86.40%
CYP2D6 inhibition	-	0.9604	96.04%
CYP1A2 inhibition	-	0.8528	85.28%
CYP2C8 inhibition	-	0.7474	74.74%
CYP inhibitory promiscuity	-	0.5412	54.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4566	45.66%
Eye corrosion	-	0.9114	91.14%
Eye irritation	+	0.8179	81.79%
Skin irritation	+	0.4903	49.03%
Skin corrosion	-	0.9865	98.65%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4127	41.27%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6461	64.61%
skin sensitisation	+	0.8372	83.72%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5765	57.65%
Estrogen receptor binding	-	0.8780	87.80%
Androgen receptor binding	-	0.6320	63.20%
Thyroid receptor binding	-	0.7068	70.68%
Glucocorticoid receptor binding	-	0.7381	73.81%
Aromatase binding	-	0.6647	66.47%
PPAR gamma	-	0.7064	70.64%
Honey bee toxicity	-	0.8800	88.00%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.14%	97.25%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.03%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.09%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.57%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.42%	90.17%
CHEMBL4208	P20618	Proteasome component C5	80.52%	90.00%

Plants that contains it

• Bazzania angustifolia
• Bazzania tridens
• Bazzania trilobata
• Lepidozia vitrea
• Marsupella emarginata
• Meum athamanticum
• Reboulia hemisphaerica
• Scapania undulata

Cross-Links

• PubChem: 14830703
• LOTUS: LTS0013315
• wikiData: Q104375220