3-Deoxysambucinol

Details

• Internal ID: 1e692980-5c3b-418e-ac08-99beb92ff7ff
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [(1R,6R,7R,10R,11R)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-11-yl]methanol
• SMILES (Canonical): CC1=CC23C(CC1)(C4(CCC(C4(O2)CO)O3)C)C
• SMILES (Isomeric): CC1=C[C@]23[C@](CC1)([C@]4(CC[C@H]([C@]4(O2)CO)O3)C)C
• InChI: InChI=1S/C15H22O3/c1-10-4-6-13(3)12(2)7-5-11-14(12,9-16)18-15(13,8-10)17-11/h8,11,16H,4-7,9H2,1-3H3/t11-,12-,13-,14-,15-/m1/s1
• InChI Key: SFDJEINPFSNJBN-KJWHEZOQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• OJ5GYH65I0
• 104148-46-1
• UNII-OJ5GYH65I0
• Q27285680
• Trichothec-9-en-13-ol, 11,12-epoxy-, (11beta,12R)-
• TRICHOTHEC-9-EN-13-OL, 11,12-EPOXY-, (11.BETA.,12R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9578	95.78%
Caco-2	+	0.8280	82.80%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5804	58.04%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.8861	88.61%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.6246	62.46%
P-glycoprotein inhibitior	-	0.9404	94.04%
P-glycoprotein substrate	-	0.8650	86.50%
CYP3A4 substrate	+	0.5418	54.18%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.7721	77.21%
CYP3A4 inhibition	-	0.8677	86.77%
CYP2C9 inhibition	-	0.8217	82.17%
CYP2C19 inhibition	-	0.8369	83.69%
CYP2D6 inhibition	-	0.9297	92.97%
CYP1A2 inhibition	-	0.7426	74.26%
CYP2C8 inhibition	-	0.6691	66.91%
CYP inhibitory promiscuity	-	0.7533	75.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5501	55.01%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8385	83.85%
Skin irritation	-	0.6294	62.94%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6664	66.64%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5359	53.59%
skin sensitisation	-	0.8320	83.20%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6246	62.46%
Acute Oral Toxicity (c)	III	0.5681	56.81%
Estrogen receptor binding	-	0.5950	59.50%
Androgen receptor binding	+	0.7371	73.71%
Thyroid receptor binding	-	0.5540	55.40%
Glucocorticoid receptor binding	-	0.7209	72.09%
Aromatase binding	-	0.5224	52.24%
PPAR gamma	-	0.6568	65.68%
Honey bee toxicity	-	0.9338	93.38%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9354	93.54%

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	94.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.34%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.01%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.19%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.65%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.99%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.33%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.18%	94.73%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.84%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100969597
• LOTUS: LTS0044488
• wikiData: Q27285680