Beta-Santalol

Details

• Internal ID: d165577f-c167-4597-80ce-a16b8ae346e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
• InChI: InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1
• InChI Key: OJYKYCDSGQGTRJ-GQYWAMEOSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• beta-Santalenol
• 77-42-9
• Santalol, beta-
• cis-b-Santalol
• .beta.-Santalol
• cis-beta-santalol
• UNII-1JL7K2LW6L
• 1JL7K2LW6L
• beta-(Z)-Santalol
• (-)-beta-santalol
• 2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-ol
• SANTALOL B
• EINECS 201-027-2
• (-)-(z)-beta-santalol
• SANTALOL, .BETA.-
• .BETA.-SANTALOL [MI]
• (-)-.BETA.-SANTALOL
• (1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol
• CHEBI:10441
• FEMA 3006
• DTXSID70892297
• 12-BETA-SANTALEN-14-OL
• (2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]hept-2-yl]pent-2-en-1-ol
• FEMA NO. 3006, .BETA.-
• .beta.-Santalol (Z)
• 2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylene-2-norbornyl)-
• [1S-[1alpha,2alpha(Z),4alpha]]-2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol
• 2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol, (1S-(1alpha,2alpha(Z(,4alpha))-
• 2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-, (1S-(1alpha,2alpha(Z),4alpha))-
• (Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
• .beta.-(Z)-Santalol
• 2-Penten-1-ol, 2-methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-, (2Z)-
• b-Santalenol
• b-Santalol
• (2Z)-2-methyl-5-((1S,2R,4R)-2-methyl-3-methylidenebicyclo(2.2.1)hept-2-yl)pent-2-en-1-ol
• (Z)-2-methyl-5-((1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo(2.2.1)heptanyl)pent-2-en-1-ol
• 2-Penten-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2Z)-
• beta-Santalol (Z)
• RefChem:119501
• DTXCID5030119
• (Z)-2-methyl-5-((1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo(2.2.1)heptanyl)pent-2-en-1-ol
• (Z)-2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
• 2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-, [1S-[1.alpha.,2.alpha.(Z),4.alpha.]]-
• FEMA NO. 3006, BETA-
• (1S-(1a,2a(Z),4a))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol
• (2Z)-2-Methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol
• (2Z)-2-Methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-2-penten-1-ol
• OJYKYCDSGQGTRJ-MCKJQBSKSA-N
• OJYKYCDSGQGTRJ-VZUCSPMQSA-N
• CHEMBL3586094
• SCHEMBL301322
• OJYKYCDSGQGTRJ-GQYWAMEOSA-N
• BDBM50633731
• LMPR0103800003
• Q2055416
• (Z)-2-Methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]heptan-2-yl)pent-2-en-1-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9832	98.32%
Caco-2	+	0.7371	73.71%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.8657	86.57%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.8866	88.66%
OATP1B3 inhibitior	+	0.8642	86.42%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5676	56.76%
P-glycoprotein inhibitior	-	0.9581	95.81%
P-glycoprotein substrate	-	0.6649	66.49%
CYP3A4 substrate	+	0.6031	60.31%
CYP2C9 substrate	-	0.7926	79.26%
CYP2D6 substrate	-	0.7824	78.24%
CYP3A4 inhibition	-	0.7915	79.15%
CYP2C9 inhibition	-	0.8218	82.18%
CYP2C19 inhibition	-	0.8064	80.64%
CYP2D6 inhibition	-	0.9108	91.08%
CYP1A2 inhibition	-	0.8117	81.17%
CYP2C8 inhibition	-	0.8324	83.24%
CYP inhibitory promiscuity	-	0.7333	73.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6167	61.67%
Eye corrosion	-	0.9221	92.21%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.6380	63.80%
Skin corrosion	-	0.9756	97.56%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4926	49.26%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.6735	67.35%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4882	48.82%
Acute Oral Toxicity (c)	III	0.8683	86.83%
Estrogen receptor binding	-	0.8738	87.38%
Androgen receptor binding	-	0.6662	66.62%
Thyroid receptor binding	-	0.6631	66.31%
Glucocorticoid receptor binding	+	0.6396	63.96%
Aromatase binding	-	0.5443	54.43%
PPAR gamma	+	0.5869	58.69%
Honey bee toxicity	-	0.8931	89.31%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9937	99.37%

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	93.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.10%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.12%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.42%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.31%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.23%	94.45%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.99%	91.79%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	82.12%	95.71%

Plants that contains it

• Atalantia buxifolia
• Magnolia officinalis
• Panax ginseng
• Pterocarpus indicus
• Santalum album
• Santalum spicatum
• Schisandra chinensis

Cross-Links

• PubChem: 6857681
• NPASS: NPC47840
• ChEMBL: CHEMBL3586094
• LOTUS: LTS0131246
• wikiData: Q2055416