Nodulisporin H

Details

• Internal ID: efc59a96-7857-4c25-ad83-3ba153361298
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Neoflavans
• IUPAC Name: 1-[2,6-dihydroxy-3-[(2R,4R)-5-methoxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one
• SMILES (Canonical): CCCC(=O)C1=C(C=CC(=C1O)C2CC(OC3=C2C(=CC=C3)OC)C)O
• SMILES (Isomeric): CCCC(=O)C1=C(C=CC(=C1O)[C@H]2C[C@H](OC3=C2C(=CC=C3)OC)C)O
• InChI: InChI=1S/C21H24O5/c1-4-6-15(22)20-16(23)10-9-13(21(20)24)14-11-12(2)26-18-8-5-7-17(25-3)19(14)18/h5,7-10,12,14,23-24H,4,6,11H2,1-3H3/t12-,14-/m1/s1
• InChI Key: OAWMMWGPMODBFV-TZMCWYRMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₅
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.16237386 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.39
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9101	91.01%
Caco-2	+	0.7364	73.64%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7390	73.90%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9013	90.13%
OATP1B3 inhibitior	+	0.9176	91.76%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9052	90.52%
P-glycoprotein inhibitior	-	0.5744	57.44%
P-glycoprotein substrate	+	0.5115	51.15%
CYP3A4 substrate	+	0.6243	62.43%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.7779	77.79%
CYP3A4 inhibition	-	0.5181	51.81%
CYP2C9 inhibition	+	0.5456	54.56%
CYP2C19 inhibition	+	0.5545	55.45%
CYP2D6 inhibition	-	0.7004	70.04%
CYP1A2 inhibition	+	0.7424	74.24%
CYP2C8 inhibition	+	0.5649	56.49%
CYP inhibitory promiscuity	+	0.8189	81.89%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6974	69.74%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.7750	77.50%
Skin irritation	-	0.8154	81.54%
Skin corrosion	-	0.9355	93.55%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4042	40.42%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.9055	90.55%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7540	75.40%
Acute Oral Toxicity (c)	III	0.4370	43.70%
Estrogen receptor binding	+	0.8031	80.31%
Androgen receptor binding	+	0.7334	73.34%
Thyroid receptor binding	+	0.6458	64.58%
Glucocorticoid receptor binding	+	0.8190	81.90%
Aromatase binding	+	0.5786	57.86%
PPAR gamma	+	0.7395	73.95%
Honey bee toxicity	-	0.8594	85.94%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.8983	89.83%

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	98.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.40%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.89%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.83%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.25%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.19%	97.25%
CHEMBL2535	P11166	Glucose transporter	87.77%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.68%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.06%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.91%	92.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.95%	89.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.58%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.80%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683123
• LOTUS: LTS0242941
• wikiData: Q105188858