Nigakihemiacetal F

Details

• Internal ID: bc68eda3-77eb-4433-b451-82ea292b4c54
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-15,16-dihydroxy-4,11-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
• SMILES (Canonical): CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(O3)OC)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@@H]4C[C@H](O3)OC)C)O)O)C)C)OC
• InChI: InChI=1S/C22H34O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(27-6)28-15)11(2)17(23)18(24)19(21)22/h7,10-13,15-19,23-24H,8-9H2,1-6H3/t10-,11-,12+,13+,15-,16+,17+,18-,19+,21-,22+/m1/s1
• InChI Key: XXTRZINLRDKCTN-IRXHKMMUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₆
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.23553880 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9133	91.33%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7034	70.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8912	89.12%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8103	81.03%
P-glycoprotein inhibitior	-	0.7313	73.13%
P-glycoprotein substrate	-	0.6305	63.05%
CYP3A4 substrate	+	0.6366	63.66%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	-	0.9238	92.38%
CYP2C9 inhibition	-	0.9604	96.04%
CYP2C19 inhibition	-	0.8785	87.85%
CYP2D6 inhibition	-	0.9110	91.10%
CYP1A2 inhibition	-	0.7834	78.34%
CYP2C8 inhibition	-	0.6400	64.00%
CYP inhibitory promiscuity	-	0.9014	90.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6141	61.41%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9465	94.65%
Skin irritation	-	0.6317	63.17%
Skin corrosion	-	0.9468	94.68%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4004	40.04%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6088	60.88%
skin sensitisation	-	0.8133	81.33%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6011	60.11%
Acute Oral Toxicity (c)	III	0.5368	53.68%
Estrogen receptor binding	+	0.6942	69.42%
Androgen receptor binding	+	0.5813	58.13%
Thyroid receptor binding	+	0.5862	58.62%
Glucocorticoid receptor binding	+	0.5926	59.26%
Aromatase binding	+	0.6480	64.80%
PPAR gamma	-	0.4874	48.74%
Honey bee toxicity	-	0.7734	77.34%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8785	87.85%

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	97.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.66%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.66%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.29%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.42%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.77%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.05%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.01%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.58%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.52%	90.00%

Plants that contains it

• Picrasma quassioides

Cross-Links

• PubChem: 101665330
• LOTUS: LTS0244028
• wikiData: Q105344197