2,4a,8,8-tetramethyl-1a,3,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-2-ol

Details

• Internal ID: 32c8e2c0-a579-4c91-9e90-5b03753ea13a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,4a,8,8-tetramethyl-1a,3,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-2-ol
• SMILES (Canonical): CC1(CCCC2(C13CC3C(CC2)(C)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C13CC3C(CC2)(C)O)C)C
• InChI: InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)8-9-14(4,16)11-10-15(11,12)13/h11,16H,5-10H2,1-4H3
• InChI Key: YTLMZAPWDFQBAI-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: 4.00
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8688	86.88%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5298	52.98%
OATP2B1 inhibitior	-	0.8440	84.40%
OATP1B1 inhibitior	+	0.9139	91.39%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9049	90.49%
P-glycoprotein inhibitior	-	0.9491	94.91%
P-glycoprotein substrate	-	0.8802	88.02%
CYP3A4 substrate	+	0.5315	53.15%
CYP2C9 substrate	+	0.6198	61.98%
CYP2D6 substrate	-	0.7380	73.80%
CYP3A4 inhibition	-	0.9138	91.38%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.6875	68.75%
CYP2D6 inhibition	-	0.9483	94.83%
CYP1A2 inhibition	-	0.5360	53.60%
CYP2C8 inhibition	-	0.9580	95.80%
CYP inhibitory promiscuity	-	0.9472	94.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6713	67.13%
Eye corrosion	-	0.9452	94.52%
Eye irritation	+	0.9198	91.98%
Skin irritation	+	0.5869	58.69%
Skin corrosion	-	0.8791	87.91%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5251	52.51%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5085	50.85%
skin sensitisation	+	0.5833	58.33%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4845	48.45%
Acute Oral Toxicity (c)	III	0.8517	85.17%
Estrogen receptor binding	-	0.6972	69.72%
Androgen receptor binding	+	0.5721	57.21%
Thyroid receptor binding	-	0.6880	68.80%
Glucocorticoid receptor binding	-	0.7475	74.75%
Aromatase binding	-	0.5577	55.77%
PPAR gamma	-	0.7468	74.68%
Honey bee toxicity	-	0.9218	92.18%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9260	92.60%

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	94.43%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.72%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL240	Q12809	HERG	90.60%	89.76%
CHEMBL206	P03372	Estrogen receptor alpha	89.02%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.47%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.14%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.98%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	82.71%	95.38%

Plants that contains it

• Cryptomeria japonica
• Cupressus bakeri
• Marchantia polymorpha
• Microbiota decussata

Cross-Links

• PubChem: 527306
• LOTUS: LTS0022293
• wikiData: Q105361668