Nodulisporin D

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	b761f7c8-dd2a-4021-9aa6-4a377c5846a0
Taxonomy	Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name	(2R,4S)-4-(4-hydroxy-5-methoxynaphthalen-1-yl)-2-methyl-3,4-dihydro-2H-chromen-5-ol
SMILES (Canonical)	CC1CC(C2=C(C=CC=C2O1)O)C3=C4C=CC=C(C4=C(C=C3)O)OC
SMILES (Isomeric)	C[C@@H]1C[C@H](C2=C(C=CC=C2O1)O)C3=C4C=CC=C(C4=C(C=C3)O)OC
InChI	InChI=1S/C21H20O4/c1-12-11-15(21-16(22)6-4-8-19(21)25-12)13-9-10-17(23)20-14(13)5-3-7-18(20)24-2/h3-10,12,15,22-23H,11H2,1-2H3/t12-,15+/m1/s1
InChI Key	DKRYQWDVVHWFJF-DOMZBBRYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₀O₄
Molecular Weight	336.40 g/mol
Exact Mass	336.13615911 g/mol
Topological Polar Surface Area (TPSA)	58.90 Å²
XlogP	4.70
Atomic LogP (AlogP)	4.56
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9593	95.93%
Caco-2	+	0.6939	69.39%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7529	75.29%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.9886	98.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7296	72.96%
P-glycoprotein inhibitior	+	0.5780	57.80%
P-glycoprotein substrate	-	0.6813	68.13%
CYP3A4 substrate	+	0.6187	61.87%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	+	0.5342	53.42%
CYP3A4 inhibition	-	0.5404	54.04%
CYP2C9 inhibition	+	0.8178	81.78%
CYP2C19 inhibition	+	0.8785	87.85%
CYP2D6 inhibition	+	0.5495	54.95%
CYP1A2 inhibition	+	0.8745	87.45%
CYP2C8 inhibition	+	0.5482	54.82%
CYP inhibitory promiscuity	+	0.7188	71.88%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.5668	56.68%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.8002	80.02%
Skin irritation	-	0.7878	78.78%
Skin corrosion	-	0.9578	95.78%
Ames mutagenesis	+	0.7263	72.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.3613	36.13%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.9324	93.24%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6718	67.18%
Acute Oral Toxicity (c)	III	0.5705	57.05%
Estrogen receptor binding	+	0.7679	76.79%
Androgen receptor binding	+	0.7337	73.37%
Thyroid receptor binding	+	0.7730	77.30%
Glucocorticoid receptor binding	+	0.8738	87.38%
Aromatase binding	+	0.6443	64.43%
PPAR gamma	+	0.7147	71.47%
Honey bee toxicity	-	0.8171	81.71%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.8228	82.28%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.41%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.23%	96.09%
CHEMBL2535	P11166	Glucose transporter	93.00%	98.75%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	91.16%	91.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.17%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.95%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.50%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.31%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.50%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.13%	94.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.96%	94.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.86%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.37%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.18%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	83.96%	91.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.88%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.84%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.15%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.00%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.80%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.74%	99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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