2,10,10-Trimethyl-6-methylidenecycloundeca-2,8-diene-1,5-diol

Details

• Internal ID: 3923e291-69e2-44f8-8665-d7c3b40e50c4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 2,10,10-trimethyl-6-methylidenecycloundeca-2,8-diene-1,5-diol
• SMILES (Canonical): CC1=CCC(C(=C)CC=CC(CC1O)(C)C)O
• SMILES (Isomeric): CC1=CCC(C(=C)CC=CC(CC1O)(C)C)O
• InChI: InChI=1S/C15H24O2/c1-11-6-5-9-15(3,4)10-14(17)12(2)7-8-13(11)16/h5,7,9,13-14,16-17H,1,6,8,10H2,2-4H3
• InChI Key: QETDLTFNRYOLAT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.7121	71.21%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5379	53.79%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8926	89.26%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8546	85.46%
P-glycoprotein inhibitior	-	0.9456	94.56%
P-glycoprotein substrate	-	0.8118	81.18%
CYP3A4 substrate	+	0.5183	51.83%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7543	75.43%
CYP3A4 inhibition	-	0.7559	75.59%
CYP2C9 inhibition	-	0.8477	84.77%
CYP2C19 inhibition	-	0.6873	68.73%
CYP2D6 inhibition	-	0.9363	93.63%
CYP1A2 inhibition	-	0.8081	80.81%
CYP2C8 inhibition	-	0.8554	85.54%
CYP inhibitory promiscuity	-	0.8214	82.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7528	75.28%
Carcinogenicity (trinary)	Non-required	0.6194	61.94%
Eye corrosion	-	0.9591	95.91%
Eye irritation	-	0.6393	63.93%
Skin irritation	+	0.4897	48.97%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6505	65.05%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.6909	69.09%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4741	47.41%
Acute Oral Toxicity (c)	III	0.7311	73.11%
Estrogen receptor binding	-	0.7811	78.11%
Androgen receptor binding	-	0.8454	84.54%
Thyroid receptor binding	-	0.6155	61.55%
Glucocorticoid receptor binding	-	0.5601	56.01%
Aromatase binding	-	0.6984	69.84%
PPAR gamma	-	0.5898	58.98%
Honey bee toxicity	-	0.9012	90.12%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9826	98.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.68%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	83.54%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.64%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.60%	95.56%

Plants that contains it

• Cyperus longus

Cross-Links

• PubChem: 85107179
• LOTUS: LTS0007587
• wikiData: Q105219372