Xiamenmycin C

Details

• Internal ID: 4b2ea5e6-43dc-4ab1-baa7-acd58530af74
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2R,3S)-3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxamide
• InChI: InChI=1S/C17H23NO3/c1-11(2)5-4-8-17(3)15(19)10-13-9-12(16(18)20)6-7-14(13)21-17/h5-7,9,15,19H,4,8,10H2,1-3H3,(H2,18,20)/t15-,17+/m0/s1
• InChI Key: LIJVEWSHDPKZMX-DOTOQJQBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃NO₃
• Molecular Weight: 289.40 g/mol
• Exact Mass: 289.16779360 g/mol
• Topological Polar Surface Area (TPSA): 72.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.6531	65.31%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6192	61.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9131	91.31%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6974	69.74%
P-glycoprotein inhibitior	-	0.7902	79.02%
P-glycoprotein substrate	-	0.6201	62.01%
CYP3A4 substrate	+	0.5281	52.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7727	77.27%
CYP3A4 inhibition	-	0.5191	51.91%
CYP2C9 inhibition	-	0.5527	55.27%
CYP2C19 inhibition	+	0.5654	56.54%
CYP2D6 inhibition	-	0.8657	86.57%
CYP1A2 inhibition	+	0.5498	54.98%
CYP2C8 inhibition	-	0.6906	69.06%
CYP inhibitory promiscuity	+	0.5298	52.98%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6158	61.58%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9401	94.01%
Skin irritation	-	0.7287	72.87%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6505	65.05%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8079	80.79%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6685	66.85%
Acute Oral Toxicity (c)	III	0.5630	56.30%
Estrogen receptor binding	+	0.6505	65.05%
Androgen receptor binding	-	0.5794	57.94%
Thyroid receptor binding	+	0.5800	58.00%
Glucocorticoid receptor binding	+	0.5979	59.79%
Aromatase binding	-	0.5382	53.82%
PPAR gamma	+	0.6470	64.70%
Honey bee toxicity	-	0.9043	90.43%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5048	50.48%
Fish aquatic toxicity	+	0.9680	96.80%

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	98.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.03%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.00%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.86%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.61%	96.95%
CHEMBL2581	P07339	Cathepsin D	90.06%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.93%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.69%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.54%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.35%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.03%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	85.11%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.29%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.04%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.22%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588672
• LOTUS: LTS0092390
• wikiData: Q105152227