Nigakilactone M

Details

• Internal ID: 352a6636-75eb-48e3-8ef4-be7fcf059d46
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: (1S,2S,6S,7S,9R,13R,14S,15S,16S,17S)-13,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
• SMILES (Canonical): CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4(CC(=O)O3)O)C)O)O)C)C)OC
• SMILES (Isomeric): C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@]4(CC(=O)O3)O)C)O)O)C)C)OC
• InChI: InChI=1S/C21H30O7/c1-9-6-12(27-5)18(25)19(3)11(9)7-13-20(4)17(19)16(24)15(23)10(2)21(20,26)8-14(22)28-13/h6,9-11,13,15-17,23-24,26H,7-8H2,1-5H3/t9-,10+,11+,13-,15+,16-,17-,19+,20-,21-/m1/s1
• InChI Key: JTUXCVKEZIPSKW-WMJZPHELSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₇
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.19915329 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.80
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEBI:80877
• C17035
• Q27151376
• 37812-54-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8019	80.19%
Caco-2	-	0.6182	61.82%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5574	55.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8751	87.51%
OATP1B3 inhibitior	+	0.9616	96.16%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8269	82.69%
P-glycoprotein inhibitior	-	0.7584	75.84%
P-glycoprotein substrate	-	0.5656	56.56%
CYP3A4 substrate	+	0.6315	63.15%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8920	89.20%
CYP3A4 inhibition	-	0.8807	88.07%
CYP2C9 inhibition	-	0.9728	97.28%
CYP2C19 inhibition	-	0.9391	93.91%
CYP2D6 inhibition	-	0.9075	90.75%
CYP1A2 inhibition	-	0.8799	87.99%
CYP2C8 inhibition	-	0.7185	71.85%
CYP inhibitory promiscuity	-	0.9636	96.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5963	59.63%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9477	94.77%
Skin irritation	-	0.6214	62.14%
Skin corrosion	-	0.9302	93.02%
Ames mutagenesis	+	0.5446	54.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4882	48.82%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5162	51.62%
skin sensitisation	-	0.8408	84.08%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5350	53.50%
Acute Oral Toxicity (c)	III	0.3933	39.33%
Estrogen receptor binding	+	0.6955	69.55%
Androgen receptor binding	+	0.6045	60.45%
Thyroid receptor binding	+	0.5906	59.06%
Glucocorticoid receptor binding	+	0.5576	55.76%
Aromatase binding	+	0.6019	60.19%
PPAR gamma	+	0.5364	53.64%
Honey bee toxicity	-	0.8080	80.80%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8365	83.65%

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	95.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.71%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.14%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.54%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.22%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.76%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.86%	96.77%
CHEMBL2996	Q05655	Protein kinase C delta	83.37%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.96%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.88%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.84%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.87%	99.23%

Plants that contains it

• Picrasma quassioides

Cross-Links

• PubChem: 46173855
• NPASS: NPC216116