Kanchanamycin C

Details

• Internal ID: 85ea5cd7-6ae2-4343-9fd4-11b88b9642fe
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3-[[(10Z,12Z,18Z,20Z)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
• InChI: InChI=1S/C54H91N3O17/c1-32-16-12-13-20-49(68)73-51(35(4)17-11-9-7-8-10-14-23-57-53(55)56)36(5)19-15-18-33(2)43(61)26-39(59)24-38(58)25-40(72-50(69)30-48(66)67)27-41-28-46(64)52(70)54(71,74-41)31-47(65)34(3)21-22-42(60)37(6)45(63)29-44(32)62/h7-8,12-13,15-16,18-20,32,34-47,51-52,58-65,70-71H,9-11,14,17,21-31H2,1-6H3,(H,66,67)(H4,55,56,57)/b8-7+,16-12-,19-15-,20-13-,33-18-
• InChI Key: RMHABCFPUZPVNZ-LGMUKPSWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₁N₃O₁₇
• Molecular Weight: 1054.30 g/mol
• Exact Mass: 1053.63484844 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 17
• H-Bond Donor: 13
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6840	68.40%
Caco-2	-	0.8627	86.27%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6251	62.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8025	80.25%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9720	97.20%
P-glycoprotein inhibitior	+	0.7443	74.43%
P-glycoprotein substrate	+	0.8408	84.08%
CYP3A4 substrate	+	0.7403	74.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8822	88.22%
CYP3A4 inhibition	-	0.9437	94.37%
CYP2C9 inhibition	-	0.8306	83.06%
CYP2C19 inhibition	-	0.8073	80.73%
CYP2D6 inhibition	-	0.8958	89.58%
CYP1A2 inhibition	-	0.7886	78.86%
CYP2C8 inhibition	+	0.7917	79.17%
CYP inhibitory promiscuity	-	0.9889	98.89%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5820	58.20%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.9008	90.08%
Skin irritation	-	0.7230	72.30%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7627	76.27%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8120	81.20%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6875	68.75%
Acute Oral Toxicity (c)	III	0.5768	57.68%
Estrogen receptor binding	+	0.7991	79.91%
Androgen receptor binding	+	0.6478	64.78%
Thyroid receptor binding	+	0.6093	60.93%
Glucocorticoid receptor binding	+	0.7624	76.24%
Aromatase binding	+	0.5262	52.62%
PPAR gamma	+	0.8091	80.91%
Honey bee toxicity	-	0.6662	66.62%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8286	82.86%

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	99.71%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	98.52%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.88%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.07%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.34%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.18%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.98%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.49%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.92%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.43%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	90.86%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.43%	96.00%
CHEMBL230	P35354	Cyclooxygenase-2	89.93%	89.63%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.45%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.82%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.75%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.15%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.48%	87.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.21%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.03%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.03%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.47%	96.90%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.36%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.78%	96.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.66%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	81.26%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.86%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.50%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.49%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.39%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	80.06%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101918281
• LOTUS: LTS0056894
• wikiData: Q105240774