Cervimycin C

Details

• Internal ID: b2e65501-195c-4d80-bf31-14272b79a382
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: 3-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[(2R,3S,6S)-6-[[(1R,4aS,12aR)-3-carbamoyl-4,6-dihydroxy-4a-[(2S,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-methoxy-2,5,7,10-tetraoxo-12,12a-dihydro-1H-tetracen-1-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid
• InChI: InChI=1S/C61H81NO25/c1-25-34(63)10-16-42(75-25)81-39-15-21-47(80-29(39)5)87-61-33(23-31-22-32-49(52(66)48(31)55(61)68)35(64)24-41(74-9)51(32)65)54(53(67)50(56(61)69)57(62)70)86-46-20-13-38(28(4)79-46)84-44-18-11-36(26(2)77-44)82-43-17-12-37(27(3)76-43)83-45-19-14-40(30(6)78-45)85-59(73)60(7,8)58(71)72/h22,24-30,33-34,36-40,42-47,54,63,66,69H,10-21,23H2,1-9H3,(H2,62,70)(H,71,72)/t25-,26+,27+,28-,29-,30+,33-,34+,36+,37+,38+,39+,40+,42+,43+,44+,45+,46+,47+,54-,61-/m1/s1
• InChI Key: CYKZTBKVWQAQLU-KSQSWLAPSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₁NO₂₅
• Molecular Weight: 1228.30 g/mol
• Exact Mass: 1227.50976707 g/mol
• Topological Polar Surface Area (TPSA): 356.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 4.75
• H-Bond Acceptor: 24
• H-Bond Donor: 5
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9031	90.31%
Caco-2	-	0.8588	85.88%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4439	44.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8155	81.55%
OATP1B3 inhibitior	+	0.9199	91.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7893	78.93%
BSEP inhibitior	+	0.9167	91.67%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.7743	77.43%
CYP3A4 substrate	+	0.7305	73.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8786	87.86%
CYP3A4 inhibition	-	0.9145	91.45%
CYP2C9 inhibition	-	0.6639	66.39%
CYP2C19 inhibition	-	0.6694	66.94%
CYP2D6 inhibition	-	0.9128	91.28%
CYP1A2 inhibition	-	0.5879	58.79%
CYP2C8 inhibition	+	0.7669	76.69%
CYP inhibitory promiscuity	-	0.8487	84.87%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5057	50.57%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.8974	89.74%
Skin irritation	-	0.7584	75.84%
Skin corrosion	-	0.9278	92.78%
Ames mutagenesis	+	0.5581	55.81%
Human Ether-a-go-go-Related Gene inhibition	+	0.7521	75.21%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8380	83.80%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6706	67.06%
Acute Oral Toxicity (c)	III	0.4424	44.24%
Estrogen receptor binding	+	0.7358	73.58%
Androgen receptor binding	+	0.7466	74.66%
Thyroid receptor binding	+	0.6606	66.06%
Glucocorticoid receptor binding	+	0.7907	79.07%
Aromatase binding	+	0.6909	69.09%
PPAR gamma	+	0.8058	80.58%
Honey bee toxicity	-	0.7091	70.91%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8547	85.47%

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	99.81%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.55%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.43%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.86%	92.94%
CHEMBL2581	P07339	Cathepsin D	95.80%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.94%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.61%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.21%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.43%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.40%	96.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.53%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.35%	99.23%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.60%	85.31%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.11%	94.42%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.31%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.11%	91.07%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.01%	97.33%
CHEMBL3474	P14555	Phospholipase A2 group IIA	84.70%	94.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.79%	90.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.07%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.90%	99.17%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	82.83%	98.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.66%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.62%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.85%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.32%	96.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.05%	97.31%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.83%	96.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.72%	80.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.65%	96.61%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.55%	90.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.34%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54687465
• LOTUS: LTS0171280
• wikiData: Q104972393