5,5,9-Trimethyl-1-methylidenespiro[5.5]undec-8-en-11-ol

Details

• Internal ID: 7eb54dd7-143f-4958-b6ad-9be000b31582
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: 5,5,9-trimethyl-1-methylidenespiro[5.5]undec-8-en-11-ol
• SMILES (Canonical): CC1=CCC2(C(C1)O)C(=C)CCCC2(C)C
• SMILES (Isomeric): CC1=CCC2(C(C1)O)C(=C)CCCC2(C)C
• InChI: InChI=1S/C15H24O/c1-11-7-9-15(13(16)10-11)12(2)6-5-8-14(15,3)4/h7,13,16H,2,5-6,8-10H2,1,3-4H3
• InChI Key: DXBIAJPIRJITAF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.84
• 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	+	0.9948	99.48%
Caco-2	+	0.9022	90.22%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4957	49.57%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9031	90.31%
OATP1B3 inhibitior	+	0.8386	83.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6484	64.84%
P-glycoprotein inhibitior	-	0.9571	95.71%
P-glycoprotein substrate	-	0.8901	89.01%
CYP3A4 substrate	+	0.5107	51.07%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.7401	74.01%
CYP3A4 inhibition	-	0.8364	83.64%
CYP2C9 inhibition	-	0.7026	70.26%
CYP2C19 inhibition	-	0.5933	59.33%
CYP2D6 inhibition	-	0.9381	93.81%
CYP1A2 inhibition	-	0.8725	87.25%
CYP2C8 inhibition	-	0.8765	87.65%
CYP inhibitory promiscuity	-	0.8874	88.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6174	61.74%
Eye corrosion	-	0.9650	96.50%
Eye irritation	+	0.8432	84.32%
Skin irritation	+	0.6731	67.31%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.7964	79.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4711	47.11%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5574	55.74%
skin sensitisation	+	0.7159	71.59%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6514	65.14%
Acute Oral Toxicity (c)	III	0.8788	87.88%
Estrogen receptor binding	-	0.8900	89.00%
Androgen receptor binding	-	0.5488	54.88%
Thyroid receptor binding	-	0.7124	71.24%
Glucocorticoid receptor binding	-	0.7157	71.57%
Aromatase binding	-	0.6473	64.73%
PPAR gamma	-	0.7268	72.68%
Honey bee toxicity	-	0.8762	87.62%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9867	98.67%

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	93.06%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.45%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.27%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.26%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.39%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.07%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.05%	100.00%
CHEMBL233	P35372	Mu opioid receptor	84.38%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.27%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	82.83%	94.75%
CHEMBL1977	P11473	Vitamin D receptor	82.27%	99.43%

Plants that contains it

• Reboulia hemisphaerica

Cross-Links

• PubChem: 73235298
• LOTUS: LTS0182281
• wikiData: Q27135400