Saniculamoid A1

Details

• Internal ID: 38e5f3fe-5ac5-4e44-baa8-e26029adc3a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2S,5R,6R,7R,8S)-2-methyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-8-carboxylic acid
• SMILES (Canonical): CC(C)C1CCC2(C1C3C(CCC2O3)C(=O)O)C
• SMILES (Isomeric): CC(C)[C@H]1CC[C@]2([C@@H]1[C@@H]3[C@H](CC[C@H]2O3)C(=O)O)C
• InChI: InChI=1S/C15H24O3/c1-8(2)9-6-7-15(3)11-5-4-10(14(16)17)13(18-11)12(9)15/h8-13H,4-7H2,1-3H3,(H,16,17)/t9-,10+,11-,12+,13+,15-/m1/s1
• InChI Key: AXMBGSMQXLXOCB-YZDFOLFKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL1814423

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	+	0.6425	64.25%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6402	64.02%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.9067	90.67%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9406	94.06%
P-glycoprotein inhibitior	-	0.9287	92.87%
P-glycoprotein substrate	-	0.9209	92.09%
CYP3A4 substrate	+	0.6001	60.01%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.8620	86.20%
CYP3A4 inhibition	-	0.9365	93.65%
CYP2C9 inhibition	-	0.6763	67.63%
CYP2C19 inhibition	-	0.7143	71.43%
CYP2D6 inhibition	-	0.9504	95.04%
CYP1A2 inhibition	-	0.7243	72.43%
CYP2C8 inhibition	-	0.9208	92.08%
CYP inhibitory promiscuity	-	0.9732	97.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6553	65.53%
Eye corrosion	-	0.9567	95.67%
Eye irritation	-	0.9070	90.70%
Skin irritation	-	0.6843	68.43%
Skin corrosion	-	0.9103	91.03%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8336	83.36%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6180	61.80%
skin sensitisation	-	0.7057	70.57%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6783	67.83%
Acute Oral Toxicity (c)	III	0.5484	54.84%
Estrogen receptor binding	-	0.4767	47.67%
Androgen receptor binding	+	0.6060	60.60%
Thyroid receptor binding	+	0.5980	59.80%
Glucocorticoid receptor binding	+	0.6468	64.68%
Aromatase binding	-	0.8018	80.18%
PPAR gamma	-	0.5307	53.07%
Honey bee toxicity	-	0.8973	89.73%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9014	90.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.73%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.23%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.17%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.09%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	85.03%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.02%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.01%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.41%	94.45%
CHEMBL5028	O14672	ADAM10	81.80%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.25%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.93%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.58%	98.75%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.40%	95.58%

Plants that contains it

• Sanicula lamelligera

Cross-Links

• PubChem: 56658252
• LOTUS: LTS0054400
• wikiData: Q104920638