1,1,4a,7-Tetramethyl-2,3,4,4a,5,6,7,8-octahydro-1H-benzo[a]cyclohepten-7-ol

Details

• Internal ID: 494c0fc3-2736-4e0f-8aca-9dfb3a4b8042
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol
• SMILES (Canonical): CC1(CCCC2(C1=CCC(CC2)(C)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1=CCC(CC2)(C)O)C)C
• InChI: InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3
• InChI Key: BXGVVQADPFXGHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• BXGVVQADPFXGHD-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9638	96.38%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4957	49.57%
OATP2B1 inhibitior	-	0.8457	84.57%
OATP1B1 inhibitior	+	0.9056	90.56%
OATP1B3 inhibitior	+	0.9755	97.55%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6790	67.90%
P-glycoprotein inhibitior	-	0.9391	93.91%
P-glycoprotein substrate	-	0.9451	94.51%
CYP3A4 substrate	-	0.5635	56.35%
CYP2C9 substrate	-	0.7433	74.33%
CYP2D6 substrate	-	0.7591	75.91%
CYP3A4 inhibition	-	0.8741	87.41%
CYP2C9 inhibition	-	0.7523	75.23%
CYP2C19 inhibition	-	0.8289	82.89%
CYP2D6 inhibition	-	0.9289	92.89%
CYP1A2 inhibition	-	0.8046	80.46%
CYP2C8 inhibition	-	0.9116	91.16%
CYP inhibitory promiscuity	-	0.9203	92.03%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5830	58.30%
Eye corrosion	-	0.9623	96.23%
Eye irritation	+	0.9523	95.23%
Skin irritation	+	0.6996	69.96%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7773	77.73%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5721	57.21%
skin sensitisation	+	0.7227	72.27%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6138	61.38%
Acute Oral Toxicity (c)	III	0.7742	77.42%
Estrogen receptor binding	-	0.8230	82.30%
Androgen receptor binding	-	0.6644	66.44%
Thyroid receptor binding	-	0.6342	63.42%
Glucocorticoid receptor binding	-	0.6006	60.06%
Aromatase binding	-	0.6159	61.59%
PPAR gamma	-	0.8213	82.13%
Honey bee toxicity	-	0.9430	94.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9528	95.28%

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	95.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.27%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.13%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.03%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.62%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.30%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.06%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.35%	93.99%
CHEMBL2581	P07339	Cathepsin D	80.28%	98.95%

Plants that contains it

• Chamaecyparis thyoides
• Juniperus californica
• Juniperus cedrus
• Juniperus chinensis
• Juniperus communis
• Juniperus horizontalis
• Juniperus osteosperma
• Juniperus phoenicea
• Juniperus thurifera
• Marchantia polymorpha
• Thujopsis dolabrata

Cross-Links

• PubChem: 522326
• LOTUS: LTS0151499
• wikiData: Q104948004