12,15-Dihydroxytremulene

Details

• Internal ID: ccd4276a-c413-4552-b666-c968e5f679d7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: [(2S,5S,8S,8aS)-2-(hydroxymethyl)-2,4,8-trimethyl-3,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol
• SMILES (Canonical): CC1CCC(C(=C2C1CC(C2)(C)CO)C)CO
• SMILES (Isomeric): C[C@H]1CC[C@@H](C(=C2[C@H]1C[C@](C2)(C)CO)C)CO
• InChI: InChI=1S/C15H26O2/c1-10-4-5-12(8-16)11(2)14-7-15(3,9-17)6-13(10)14/h10,12-13,16-17H,4-9H2,1-3H3/t10-,12+,13-,15-/m0/s1
• InChI Key: MUCSQDHAVMOROR-QJZXMWHDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9864	98.64%
Caco-2	+	0.6771	67.71%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.7215	72.15%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.9075	90.75%
OATP1B3 inhibitior	+	0.9179	91.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7343	73.43%
BSEP inhibitior	-	0.9184	91.84%
P-glycoprotein inhibitior	-	0.8832	88.32%
P-glycoprotein substrate	-	0.7733	77.33%
CYP3A4 substrate	+	0.5425	54.25%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.8018	80.18%
CYP2C9 inhibition	-	0.7120	71.20%
CYP2C19 inhibition	-	0.7418	74.18%
CYP2D6 inhibition	-	0.8982	89.82%
CYP1A2 inhibition	-	0.7336	73.36%
CYP2C8 inhibition	-	0.6437	64.37%
CYP inhibitory promiscuity	-	0.7442	74.42%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5839	58.39%
Eye corrosion	-	0.9523	95.23%
Eye irritation	+	0.7549	75.49%
Skin irritation	-	0.7225	72.25%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.5982	59.82%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4930	49.30%
Acute Oral Toxicity (c)	III	0.6152	61.52%
Estrogen receptor binding	-	0.6206	62.06%
Androgen receptor binding	-	0.5846	58.46%
Thyroid receptor binding	-	0.5287	52.87%
Glucocorticoid receptor binding	-	0.5891	58.91%
Aromatase binding	-	0.6829	68.29%
PPAR gamma	-	0.8098	80.98%
Honey bee toxicity	-	0.9283	92.83%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9767	97.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.63%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.24%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.21%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	85.49%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.00%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.79%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.47%	92.94%
CHEMBL2581	P07339	Cathepsin D	80.09%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587153
• LOTUS: LTS0110769
• wikiData: Q77559292