(1aS,4aS,5S,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-ol

Details

• Internal ID: b4cb66e0-3c05-468d-8fb6-0001081b792a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1aS,4aS,5S,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-ol
• SMILES (Canonical): CC1(CC2CC2(C3CCC(C3C1)(C)O)C)C
• SMILES (Isomeric): C[C@@]1(CC[C@@H]2[C@@H]1CC(C[C@@H]3[C@]2(C3)C)(C)C)O
• InChI: InChI=1S/C15H26O/c1-13(2)7-10-8-14(10,3)11-5-6-15(4,16)12(11)9-13/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15-/m0/s1
• InChI Key: LKSYOLUCMPBADN-OEMOEHNSSA-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: 3.90
• Atomic LogP (AlogP): 3.61
• 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	+	0.9939	99.39%
Caco-2	+	0.7259	72.59%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.6463	64.63%
OATP2B1 inhibitior	-	0.8440	84.40%
OATP1B1 inhibitior	+	0.9622	96.22%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9451	94.51%
P-glycoprotein inhibitior	-	0.9384	93.84%
P-glycoprotein substrate	-	0.9169	91.69%
CYP3A4 substrate	+	0.5571	55.71%
CYP2C9 substrate	+	0.6248	62.48%
CYP2D6 substrate	-	0.7422	74.22%
CYP3A4 inhibition	-	0.9390	93.90%
CYP2C9 inhibition	-	0.5725	57.25%
CYP2C19 inhibition	-	0.7523	75.23%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	+	0.5453	54.53%
CYP2C8 inhibition	-	0.8851	88.51%
CYP inhibitory promiscuity	-	0.9592	95.92%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6532	65.32%
Eye corrosion	-	0.9129	91.29%
Eye irritation	+	0.8718	87.18%
Skin irritation	+	0.6911	69.11%
Skin corrosion	-	0.8865	88.65%
Ames mutagenesis	-	0.8037	80.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4337	43.37%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6078	60.78%
skin sensitisation	+	0.6012	60.12%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5588	55.88%
Acute Oral Toxicity (c)	III	0.7644	76.44%
Estrogen receptor binding	-	0.7108	71.08%
Androgen receptor binding	-	0.6211	62.11%
Thyroid receptor binding	-	0.6284	62.84%
Glucocorticoid receptor binding	-	0.6511	65.11%
Aromatase binding	-	0.5428	54.28%
PPAR gamma	-	0.8415	84.15%
Honey bee toxicity	-	0.8845	88.45%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.7845	78.45%

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	99.05%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.82%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.67%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.84%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.87%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.47%	91.11%
CHEMBL1871	P10275	Androgen Receptor	83.76%	96.43%
CHEMBL259	P32245	Melanocortin receptor 4	82.87%	95.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.29%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.01%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.32%	91.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.11%	92.94%

Plants that contains it

• Juniperus chinensis

Cross-Links

• PubChem: 21670082
• LOTUS: LTS0119115
• wikiData: Q105153267