Nodulisporin G

Details

• Internal ID: 9ef1d940-3005-4997-a6f7-96ef07fe97a1
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Neoflavans
• IUPAC Name: 1-[2,6-dihydroxy-3-[(2S,4R)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-3-hydroxybutan-1-one
• SMILES (Canonical): CC1CC(C2=C(C=CC=C2O1)O)C3=C(C(=C(C=C3)O)C(=O)CC(C)O)O
• SMILES (Isomeric): C[C@H]1C[C@@H](C2=C(C=CC=C2O1)O)C3=C(C(=C(C=C3)O)C(=O)CC(C)O)O
• InChI: InChI=1S/C20H22O6/c1-10(21)8-16(24)19-15(23)7-6-12(20(19)25)13-9-11(2)26-17-5-3-4-14(22)18(13)17/h3-7,10-11,13,21-23,25H,8-9H2,1-2H3/t10?,11-,13+/m0/s1
• InChI Key: ZBJNIZLABZVQSD-QMDRTORHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₆
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.14163842 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9383	93.83%
Caco-2	-	0.6102	61.02%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7009	70.09%
OATP2B1 inhibitior	-	0.5773	57.73%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9231	92.31%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7411	74.11%
P-glycoprotein inhibitior	-	0.7942	79.42%
P-glycoprotein substrate	-	0.5333	53.33%
CYP3A4 substrate	+	0.5817	58.17%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.7687	76.87%
CYP3A4 inhibition	+	0.7520	75.20%
CYP2C9 inhibition	+	0.5567	55.67%
CYP2C19 inhibition	+	0.5109	51.09%
CYP2D6 inhibition	-	0.7377	73.77%
CYP1A2 inhibition	+	0.6775	67.75%
CYP2C8 inhibition	-	0.7683	76.83%
CYP inhibitory promiscuity	+	0.6140	61.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6450	64.50%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.7808	78.08%
Skin irritation	-	0.7266	72.66%
Skin corrosion	-	0.9244	92.44%
Ames mutagenesis	+	0.5472	54.72%
Human Ether-a-go-go-Related Gene inhibition	-	0.6024	60.24%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8697	86.97%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6803	68.03%
Acute Oral Toxicity (c)	I	0.5446	54.46%
Estrogen receptor binding	+	0.7810	78.10%
Androgen receptor binding	+	0.8050	80.50%
Thyroid receptor binding	+	0.5899	58.99%
Glucocorticoid receptor binding	+	0.8030	80.30%
Aromatase binding	+	0.6924	69.24%
PPAR gamma	+	0.6630	66.30%
Honey bee toxicity	-	0.8934	89.34%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9235	92.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.62%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.69%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.43%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.17%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.92%	97.25%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.08%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	84.64%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.40%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.03%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584627
• LOTUS: LTS0166334
• wikiData: Q77372670