Alliacol B

Details

• Internal ID: 8682e5f1-ac59-43e0-886e-7fbc282e4211
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1S,8R,9R,11R)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one
• SMILES (Canonical): CC1CCC2=C(C(=O)OC23C14C(O4)C(C3)(C)C)CO
• SMILES (Isomeric): C[C@@H]1CCC2=C(C(=O)O[C@]23[C@]14[C@H](O4)C(C3)(C)C)CO
• InChI: InChI=1S/C15H20O4/c1-8-4-5-10-9(6-16)11(17)18-14(10)7-13(2,3)12-15(8,14)19-12/h8,12,16H,4-7H2,1-3H3/t8-,12-,14+,15-/m1/s1
• InChI Key: IAPZIXBAFXUFEO-KXWVSSKRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 79232-33-0
• NSC350186
• NSC-350186

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9657	96.57%
Caco-2	+	0.7843	78.43%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8303	83.03%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.8820	88.20%
P-glycoprotein inhibitior	-	0.8333	83.33%
P-glycoprotein substrate	-	0.8636	86.36%
CYP3A4 substrate	+	0.5873	58.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8758	87.58%
CYP3A4 inhibition	-	0.7964	79.64%
CYP2C9 inhibition	-	0.8502	85.02%
CYP2C19 inhibition	-	0.9050	90.50%
CYP2D6 inhibition	-	0.9281	92.81%
CYP1A2 inhibition	-	0.7853	78.53%
CYP2C8 inhibition	-	0.8681	86.81%
CYP inhibitory promiscuity	-	0.8980	89.80%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.4610	46.10%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.5620	56.20%
Skin irritation	+	0.5213	52.13%
Skin corrosion	-	0.9290	92.90%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5389	53.89%
skin sensitisation	-	0.8450	84.50%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5282	52.82%
Acute Oral Toxicity (c)	III	0.6667	66.67%
Estrogen receptor binding	+	0.7962	79.62%
Androgen receptor binding	+	0.6687	66.87%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5313	53.13%
Aromatase binding	-	0.6604	66.04%
PPAR gamma	+	0.5374	53.74%
Honey bee toxicity	-	0.9265	92.65%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9696	96.96%

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	97.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.17%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.91%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.61%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.79%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.09%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.52%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.33%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25083003
• LOTUS: LTS0116793
• wikiData: Q77571730