7,10-Dihydroxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-2-one

Details

• Internal ID: 4a41d64a-9bb2-4256-9295-1767f9ea66f1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 7,10-dihydroxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-2-one
• SMILES (Canonical): CC1C(CC(C(C12CC(=O)C(=C2)C)O)C(C)C)O
• SMILES (Isomeric): CC1C(CC(C(C12CC(=O)C(=C2)C)O)C(C)C)O
• InChI: InChI=1S/C15H24O3/c1-8(2)11-5-12(16)10(4)15(14(11)18)6-9(3)13(17)7-15/h6,8,10-12,14,16,18H,5,7H2,1-4H3
• InChI Key: CQHIKNARIFUQLX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.5442	54.42%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7600	76.00%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9274	92.74%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8590	85.90%
P-glycoprotein inhibitior	-	0.9234	92.34%
P-glycoprotein substrate	-	0.7879	78.79%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.8427	84.27%
CYP3A4 inhibition	-	0.9182	91.82%
CYP2C9 inhibition	-	0.8736	87.36%
CYP2C19 inhibition	-	0.8182	81.82%
CYP2D6 inhibition	-	0.9418	94.18%
CYP1A2 inhibition	-	0.9395	93.95%
CYP2C8 inhibition	-	0.9799	97.99%
CYP inhibitory promiscuity	-	0.8486	84.86%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8813	88.13%
Carcinogenicity (trinary)	Non-required	0.5360	53.60%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.8826	88.26%
Skin irritation	+	0.6172	61.72%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5569	55.69%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	+	0.6515	65.15%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7204	72.04%
Acute Oral Toxicity (c)	III	0.6096	60.96%
Estrogen receptor binding	-	0.7329	73.29%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5703	57.03%
Glucocorticoid receptor binding	-	0.7984	79.84%
Aromatase binding	-	0.8561	85.61%
PPAR gamma	-	0.7050	70.50%
Honey bee toxicity	-	0.8009	80.09%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9476	94.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.53%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.37%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	87.98%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.59%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.27%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.43%	97.09%
CHEMBL4208	P20618	Proteasome component C5	82.66%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.09%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814742
• LOTUS: LTS0103669
• wikiData: Q103817945