Nodulisporin E

Details

• Internal ID: 71d9905b-fa52-44e5-ae27-60bf94df11d3
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: (2R,4S)-4-(1-hydroxy-8-methoxynaphthalen-2-yl)-2-methyl-3,4-dihydro-2H-chromen-5-ol
• SMILES (Canonical): CC1CC(C2=C(C=CC=C2O1)O)C3=C(C4=C(C=CC=C4OC)C=C3)O
• SMILES (Isomeric): C[C@@H]1C[C@H](C2=C(C=CC=C2O1)O)C3=C(C4=C(C=CC=C4OC)C=C3)O
• InChI: InChI=1S/C21H20O4/c1-12-11-15(20-16(22)6-4-8-18(20)25-12)14-10-9-13-5-3-7-17(24-2)19(13)21(14)23/h3-10,12,15,22-23H,11H2,1-2H3/t12-,15+/m1/s1
• InChI Key: AMBHNTRZMVWXPD-DOMZBBRYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₄
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.13615911 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 4
• 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	+	0.9523	95.23%
Caco-2	+	0.6942	69.42%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7602	76.02%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9875	98.75%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6647	66.47%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7297	72.97%
CYP3A4 substrate	+	0.5818	58.18%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	+	0.5342	53.42%
CYP3A4 inhibition	-	0.6296	62.96%
CYP2C9 inhibition	+	0.8282	82.82%
CYP2C19 inhibition	+	0.8925	89.25%
CYP2D6 inhibition	+	0.5235	52.35%
CYP1A2 inhibition	+	0.8709	87.09%
CYP2C8 inhibition	+	0.5975	59.75%
CYP inhibitory promiscuity	+	0.7513	75.13%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5553	55.53%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.7897	78.97%
Skin irritation	-	0.7731	77.31%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	+	0.6863	68.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.3982	39.82%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.9309	93.09%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7202	72.02%
Acute Oral Toxicity (c)	III	0.4287	42.87%
Estrogen receptor binding	+	0.7533	75.33%
Androgen receptor binding	+	0.6856	68.56%
Thyroid receptor binding	+	0.7175	71.75%
Glucocorticoid receptor binding	+	0.6779	67.79%
Aromatase binding	+	0.6192	61.92%
PPAR gamma	+	0.7011	70.11%
Honey bee toxicity	-	0.8472	84.72%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8936	89.36%

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	97.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.16%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.45%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	88.72%	91.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.59%	99.23%
CHEMBL2535	P11166	Glucose transporter	87.25%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.35%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.01%	92.94%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.84%	93.99%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	84.09%	94.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.06%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.71%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.59%	89.62%

Plants that contains it

• Acacia confusa
• Erica arborea
• Erica arborea
• Isodon lihsienensis
• Phoebe clemensii

Cross-Links

• PubChem: 42604934
• NPASS: NPC184810
• LOTUS: LTS0202404
• wikiData: Q77572793