Grisemycin

Details

• Internal ID: 5feae419-75e0-4322-8b56-fb3b1c6592d3
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1R,3R,5R,6S,7S,8R,15R,16R,17R)-5,13-dimethoxy-3-methyl-17-[(S)-methylsulfinyl]-19,20-dioxahexacyclo[13.3.1.15,8.01,6.07,16.09,14]icosa-9(14),10,12-triene-3,16-diol
• InChI: InChI=1S/C22H28O7S/c1-19(23)9-20-8-13(30(4)25)22(24)15-16(28-21(10-19,27-3)17(15)20)11-6-5-7-12(26-2)14(11)18(22)29-20/h5-7,13,15-18,23-24H,8-10H2,1-4H3/t13-,15-,16+,17+,18-,19-,20+,21-,22-,30+/m1/s1
• InChI Key: BNAIJPXWXSOOHM-PBZGHDFLSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₇S
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.15557440 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9573	95.73%
Caco-2	-	0.5690	56.90%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.5598	55.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8768	87.68%
OATP1B3 inhibitior	+	0.9083	90.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5260	52.60%
P-glycoprotein inhibitior	-	0.5868	58.68%
P-glycoprotein substrate	-	0.5321	53.21%
CYP3A4 substrate	+	0.6978	69.78%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.7792	77.92%
CYP3A4 inhibition	-	0.5160	51.60%
CYP2C9 inhibition	-	0.7824	78.24%
CYP2C19 inhibition	-	0.6797	67.97%
CYP2D6 inhibition	-	0.8742	87.42%
CYP1A2 inhibition	-	0.5722	57.22%
CYP2C8 inhibition	+	0.6627	66.27%
CYP inhibitory promiscuity	-	0.7895	78.95%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5483	54.83%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.9122	91.22%
Skin irritation	-	0.7562	75.62%
Skin corrosion	-	0.9183	91.83%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8481	84.81%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8400	84.00%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7944	79.44%
Acute Oral Toxicity (c)	III	0.4866	48.66%
Estrogen receptor binding	+	0.8055	80.55%
Androgen receptor binding	+	0.7773	77.73%
Thyroid receptor binding	+	0.6466	64.66%
Glucocorticoid receptor binding	+	0.5916	59.16%
Aromatase binding	+	0.6932	69.32%
PPAR gamma	+	0.6521	65.21%
Honey bee toxicity	-	0.7271	72.71%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5845	58.45%
Fish aquatic toxicity	+	0.9773	97.73%

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	98.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.60%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.03%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.21%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.28%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.57%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.88%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.29%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.28%	97.25%
CHEMBL2581	P07339	Cathepsin D	83.77%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.24%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.83%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.48%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.25%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591045
• LOTUS: LTS0121838
• wikiData: Q105151930