Teucdiol C

Details

• Internal ID: e10de156-0fc0-4ed5-a34b-706a1bfdfa93
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,4aS,8aS)-7-(1-hydroxypropan-2-ylidene)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol
• SMILES (Canonical): CC(=C1CCC2(CCCC(C2C1)(C)O)C)CO
• SMILES (Isomeric): CC(=C1CC[C@@]2(CCC[C@]([C@H]2C1)(C)O)C)CO
• InChI: InChI=1S/C15H26O2/c1-11(10-16)12-5-8-14(2)6-4-7-15(3,17)13(14)9-12/h13,16-17H,4-10H2,1-3H3/t13-,14-,15-/m0/s1
• InChI Key: HXSBDAXZKKSVDR-KKUMJFAQSA-N
• Popularity: 1 reference 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: 2.60
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 2
• 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	+	0.9962	99.62%
Caco-2	+	0.7997	79.97%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4993	49.93%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.9639	96.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5885	58.85%
BSEP inhibitior	-	0.7716	77.16%
P-glycoprotein inhibitior	-	0.9108	91.08%
P-glycoprotein substrate	-	0.8438	84.38%
CYP3A4 substrate	+	0.5197	51.97%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7775	77.75%
CYP3A4 inhibition	-	0.5817	58.17%
CYP2C9 inhibition	-	0.8085	80.85%
CYP2C19 inhibition	-	0.7757	77.57%
CYP2D6 inhibition	-	0.9008	90.08%
CYP1A2 inhibition	-	0.7770	77.70%
CYP2C8 inhibition	-	0.8252	82.52%
CYP inhibitory promiscuity	-	0.7489	74.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6447	64.47%
Eye corrosion	-	0.9862	98.62%
Eye irritation	+	0.8808	88.08%
Skin irritation	-	0.7136	71.36%
Skin corrosion	-	0.9761	97.61%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5665	56.65%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6471	64.71%
skin sensitisation	-	0.5871	58.71%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6934	69.34%
Acute Oral Toxicity (c)	III	0.8308	83.08%
Estrogen receptor binding	-	0.4752	47.52%
Androgen receptor binding	-	0.5431	54.31%
Thyroid receptor binding	-	0.5376	53.76%
Glucocorticoid receptor binding	-	0.5942	59.42%
Aromatase binding	-	0.6912	69.12%
PPAR gamma	-	0.6966	69.66%
Honey bee toxicity	-	0.9501	95.01%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9144	91.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.20%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.73%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.40%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.23%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.35%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.87%	92.94%
CHEMBL2581	P07339	Cathepsin D	85.71%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.11%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.67%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.32%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.78%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682638
• LOTUS: LTS0129977
• wikiData: Q105035128