Zierone

Details

• Internal ID: 6362fcae-90b8-440b-81a5-d5a63be86924
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one
• SMILES (Canonical): CC1CCC(=O)C(=C(C)C)C2=C(CCC12)C
• SMILES (Isomeric): C[C@@H]1CCC(=O)C(=C(C)C)C2=C(CC[C@@H]12)C
• InChI: InChI=1S/C15H22O/c1-9(2)14-13(16)8-6-10(3)12-7-5-11(4)15(12)14/h10,12H,5-8H2,1-4H3/t10-,12+/m1/s1
• InChI Key: OONKKRRSPIDEBA-PWSUYJOCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• OONKKRRSPIDEBA-PWSUYJOCSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.8918	89.18%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4432	44.32%
OATP2B1 inhibitior	-	0.8413	84.13%
OATP1B1 inhibitior	+	0.9489	94.89%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8266	82.66%
P-glycoprotein inhibitior	-	0.8429	84.29%
P-glycoprotein substrate	-	0.9358	93.58%
CYP3A4 substrate	-	0.5323	53.23%
CYP2C9 substrate	-	0.8170	81.70%
CYP2D6 substrate	-	0.8598	85.98%
CYP3A4 inhibition	-	0.9431	94.31%
CYP2C9 inhibition	-	0.8360	83.60%
CYP2C19 inhibition	-	0.7770	77.70%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.5968	59.68%
CYP2C8 inhibition	-	0.9488	94.88%
CYP inhibitory promiscuity	-	0.8630	86.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5461	54.61%
Eye corrosion	-	0.9387	93.87%
Eye irritation	+	0.8792	87.92%
Skin irritation	+	0.6542	65.42%
Skin corrosion	-	0.9580	95.80%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6827	68.27%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	+	0.8453	84.53%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.4734	47.34%
Acute Oral Toxicity (c)	III	0.5730	57.30%
Estrogen receptor binding	-	0.8808	88.08%
Androgen receptor binding	+	0.5401	54.01%
Thyroid receptor binding	-	0.6917	69.17%
Glucocorticoid receptor binding	-	0.8364	83.64%
Aromatase binding	-	0.9000	90.00%
PPAR gamma	-	0.7635	76.35%
Honey bee toxicity	-	0.9370	93.70%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9769	97.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.49%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.39%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.79%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.36%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.75%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.37%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.65%	91.11%

Plants that contains it

• Acorus gramineus
• Zieria murphyi

Cross-Links

• PubChem: 91752839
• NPASS: NPC111992
• LOTUS: LTS0030448
• wikiData: Q104385960