Beta-Santaldiol

Details

• Internal ID: 0bc5e574-604c-4298-a7b6-f21b78ab81b1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[3-[(1R,2S,4S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol
• SMILES (Canonical): CC1(C2CCC(C2)C1=C)CCC=C(CO)CO
• SMILES (Isomeric): C[C@@]1([C@@H]2CC[C@@H](C2)C1=C)CCC=C(CO)CO
• InChI: InChI=1S/C15H24O2/c1-11-13-5-6-14(8-13)15(11,2)7-3-4-12(9-16)10-17/h4,13-14,16-17H,1,3,5-10H2,2H3/t13-,14+,15+/m0/s1
• InChI Key: GDUPVLWBFYDTHE-RRFJBIMHSA-N
• Popularity: 2 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: 2.80
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL455859
• Q67879734

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9484	94.84%
Caco-2	+	0.6353	63.53%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.8229	82.29%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.8687	86.87%
OATP1B3 inhibitior	+	0.9168	91.68%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6134	61.34%
BSEP inhibitior	-	0.7547	75.47%
P-glycoprotein inhibitior	-	0.9298	92.98%
P-glycoprotein substrate	-	0.6827	68.27%
CYP3A4 substrate	+	0.5854	58.54%
CYP2C9 substrate	-	0.7926	79.26%
CYP2D6 substrate	-	0.7824	78.24%
CYP3A4 inhibition	-	0.9258	92.58%
CYP2C9 inhibition	-	0.7882	78.82%
CYP2C19 inhibition	-	0.7895	78.95%
CYP2D6 inhibition	-	0.8958	89.58%
CYP1A2 inhibition	-	0.7745	77.45%
CYP2C8 inhibition	-	0.8351	83.51%
CYP inhibitory promiscuity	-	0.7784	77.84%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5814	58.14%
Eye corrosion	-	0.9399	93.99%
Eye irritation	+	0.5856	58.56%
Skin irritation	-	0.7420	74.20%
Skin corrosion	-	0.9661	96.61%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4506	45.06%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6275	62.75%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5911	59.11%
Acute Oral Toxicity (c)	III	0.7179	71.79%
Estrogen receptor binding	-	0.8014	80.14%
Androgen receptor binding	-	0.6697	66.97%
Thyroid receptor binding	-	0.6524	65.24%
Glucocorticoid receptor binding	+	0.5927	59.27%
Aromatase binding	-	0.5476	54.76%
PPAR gamma	+	0.5376	53.76%
Honey bee toxicity	-	0.9118	91.18%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9865	98.65%

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	91.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.63%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.51%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.76%	100.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.70%	83.57%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.55%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.61%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	83.43%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	82.55%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.46%	95.89%

Plants that contains it

• Santalum album
• Santalum insulare

Cross-Links

• PubChem: 15276127
• NPASS: NPC124112
• LOTUS: LTS0239397
• wikiData: Q67879734