Karamomycin B

Details

• Internal ID: c1e72739-329d-4fc4-973f-0178ef01e6b8
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methoxynaphthalen-1-ol
• InChI: InChI=1S/C15H13NO3S/c1-19-13-6-12(15-16-9(7-17)8-20-15)14(18)11-5-3-2-4-10(11)13/h2-6,8,17-18H,7H2,1H3
• InChI Key: CALVHKRMSLZPRV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₃NO₃S
• Molecular Weight: 287.30 g/mol
• Exact Mass: 287.06161445 g/mol
• Topological Polar Surface Area (TPSA): 90.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL4554832

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	-	0.5937	59.37%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8448	84.48%
OATP2B1 inhibitior	-	0.7197	71.97%
OATP1B1 inhibitior	+	0.9036	90.36%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7308	73.08%
P-glycoprotein inhibitior	-	0.8566	85.66%
P-glycoprotein substrate	-	0.6522	65.22%
CYP3A4 substrate	+	0.5657	56.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7715	77.15%
CYP3A4 inhibition	+	0.8173	81.73%
CYP2C9 inhibition	+	0.8281	82.81%
CYP2C19 inhibition	+	0.9129	91.29%
CYP2D6 inhibition	-	0.7144	71.44%
CYP1A2 inhibition	+	0.9030	90.30%
CYP2C8 inhibition	+	0.6480	64.80%
CYP inhibitory promiscuity	+	0.9644	96.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8908	89.08%
Carcinogenicity (trinary)	Non-required	0.5920	59.20%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.7445	74.45%
Skin irritation	-	0.8259	82.59%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6338	63.38%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5213	52.13%
skin sensitisation	-	0.8513	85.13%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8843	88.43%
Acute Oral Toxicity (c)	III	0.6467	64.67%
Estrogen receptor binding	+	0.8986	89.86%
Androgen receptor binding	+	0.6878	68.78%
Thyroid receptor binding	+	0.6497	64.97%
Glucocorticoid receptor binding	+	0.8411	84.11%
Aromatase binding	+	0.8974	89.74%
PPAR gamma	+	0.7492	74.92%
Honey bee toxicity	-	0.9385	93.85%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5651	56.51%
Fish aquatic toxicity	-	0.3972	39.72%

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	98.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.26%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.75%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.70%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.60%	98.95%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	90.60%	85.49%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.38%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.52%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.32%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.04%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.69%	99.17%
CHEMBL2535	P11166	Glucose transporter	86.12%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.78%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.72%	96.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.93%	96.67%
CHEMBL3438	Q05513	Protein kinase C zeta	81.81%	88.48%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.39%	99.23%
CHEMBL1255126	O15151	Protein Mdm4	80.05%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720854
• LOTUS: LTS0247328
• wikiData: Q103817201