11,12-Dihydroxyseychellane

Details

• Internal ID: 81f1a5f6-4fe2-499c-b7d2-dcf647a973df
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2-(hydroxymethyl)-3,6,8-trimethyltricyclo[5.3.1.03,8]undecan-2-ol
• SMILES (Canonical): CC1CCC2(C3(C1CC(C2(CO)O)CC3)C)C
• SMILES (Isomeric): CC1CCC2(C3(C1CC(C2(CO)O)CC3)C)C
• InChI: InChI=1S/C15H26O2/c1-10-4-7-14(3)13(2)6-5-11(8-12(10)13)15(14,17)9-16/h10-12,16-17H,4-9H2,1-3H3
• InChI Key: GXIANPKKUSLVEE-UHFFFAOYSA-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: 2.80
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• GXIANPKKUSLVEE-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	+	0.6574	65.74%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5910	59.10%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.9209	92.09%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6042	60.42%
BSEP inhibitior	-	0.7972	79.72%
P-glycoprotein inhibitior	-	0.9502	95.02%
P-glycoprotein substrate	-	0.8569	85.69%
CYP3A4 substrate	+	0.5747	57.47%
CYP2C9 substrate	-	0.5827	58.27%
CYP2D6 substrate	-	0.7797	77.97%
CYP3A4 inhibition	-	0.7625	76.25%
CYP2C9 inhibition	-	0.7773	77.73%
CYP2C19 inhibition	-	0.8068	80.68%
CYP2D6 inhibition	-	0.9571	95.71%
CYP1A2 inhibition	+	0.5080	50.80%
CYP2C8 inhibition	-	0.7640	76.40%
CYP inhibitory promiscuity	-	0.9413	94.13%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7204	72.04%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.6553	65.53%
Skin irritation	-	0.6591	65.91%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5749	57.49%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5916	59.16%
skin sensitisation	-	0.7194	71.94%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7169	71.69%
Acute Oral Toxicity (c)	III	0.7286	72.86%
Estrogen receptor binding	-	0.4804	48.04%
Androgen receptor binding	+	0.7052	70.52%
Thyroid receptor binding	-	0.5672	56.72%
Glucocorticoid receptor binding	-	0.5810	58.10%
Aromatase binding	+	0.5753	57.53%
PPAR gamma	-	0.7920	79.20%
Honey bee toxicity	-	0.9251	92.51%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8281	82.81%

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	98.77%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.85%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.45%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	88.98%	97.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.12%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.75%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.57%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.05%	82.69%
CHEMBL259	P32245	Melanocortin receptor 4	83.77%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.76%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.84%	91.11%

Plants that contains it

• Ixora chinensis

Cross-Links

• PubChem: 610068
• NPASS: NPC50280