Prorocentrolide

Details

• Internal ID: 9367a272-7939-4bd1-ae43-b5854261bf75
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: (10E,12E,23E,47E)-14,18,19,22,31,33,40,41-octahydroxy-2,11,23,47,50-pentamethyl-35-methylidene-26,53,54,55-tetraoxa-6-azaheptacyclo[23.21.5.13,45.117,21.129,32.139,43.02,7]pentapentaconta-6,10,12,23,45,47-hexaen-27-one
• SMILES (Canonical): CC1CC=C(C2C=C3CC4C2(C(=NCC4)CCC=C(C=CC(CCC5C(C(CC(O5)C(C(=CC(C1)OC(=O)CC6CC(C(O6)C(CC(=C)CCCC7C(C(CC(C3)O7)O)O)O)O)C)O)O)O)O)C)C)C
• SMILES (Isomeric): CC1C/C=C(/C2C=C3CC4C2(C(=NCC4)CC/C=C(/C=C/C(CCC5C(C(CC(O5)C(/C(=C/C(C1)OC(=O)CC6CC(C(O6)C(CC(=C)CCCC7C(C(CC(C3)O7)O)O)O)O)/C)O)O)O)O)\C)C)\C
• InChI: InChI=1S/C56H85NO13/c1-31-9-8-12-50-56(6)37(19-20-57-50)24-36-25-40-27-43(59)53(65)47(67-40)11-7-10-32(2)22-45(61)55-46(62)28-41(69-55)29-51(63)68-39(21-33(3)13-15-34(4)42(56)26-36)23-35(5)52(64)49-30-44(60)54(66)48(70-49)18-17-38(58)16-14-31/h9,14-16,23,26,33,37-49,52-55,58-62,64-66H,2,7-8,10-13,17-22,24-25,27-30H2,1,3-6H3/b16-14+,31-9+,34-15+,35-23+
• InChI Key: XZXZSKRRHGFIQS-YFHRIDBKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₅NO₁₃
• Molecular Weight: 980.30 g/mol
• Exact Mass: 979.60209177 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 5.97
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 0

Synonyms

• 117120-34-0
• (10E,12E,23E,47E)-14,18,19,22,31,33,40,41-octahydroxy-2,11,23,47,50-pentamethyl-35-methylidene-26,53,54,55-tetraoxa-6-azaheptacyclo[23.21.5.13,45.117,21.129,32.139,43.02,7]pentapentaconta-6,10,12,23,45,47-hexaen-27-one
• SCHEMBL15380872
• CHEBI:138815
• C20023
• 9,13:20,23:31,35-Triepoxy-4,7-methano-5,27-(1)penteno-25H-oxacyclodotetracontino(20,21-b)pyridin-25-one, 2,3,4,4a,5,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,30,31,32,33,34,35,36,37,38,43,44-tetratriacontahydro-11,12,19,21,30,33,34,38-octahydroxy-4a,29,41,47,50-pentamethyl-17-methylene-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8865	88.65%
Caco-2	-	0.8666	86.66%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5823	58.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8085	80.85%
OATP1B3 inhibitior	+	0.9267	92.67%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9769	97.69%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.7984	79.84%
CYP3A4 substrate	+	0.7481	74.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8734	87.34%
CYP3A4 inhibition	-	0.9724	97.24%
CYP2C9 inhibition	-	0.8934	89.34%
CYP2C19 inhibition	-	0.8930	89.30%
CYP2D6 inhibition	-	0.9187	91.87%
CYP1A2 inhibition	-	0.8568	85.68%
CYP2C8 inhibition	+	0.8086	80.86%
CYP inhibitory promiscuity	-	0.9724	97.24%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4472	44.72%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9061	90.61%
Skin irritation	-	0.6052	60.52%
Skin corrosion	-	0.9092	90.92%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7869	78.69%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5426	54.26%
skin sensitisation	-	0.7938	79.38%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5073	50.73%
Acute Oral Toxicity (c)	III	0.5788	57.88%
Estrogen receptor binding	+	0.8421	84.21%
Androgen receptor binding	+	0.7382	73.82%
Thyroid receptor binding	+	0.5872	58.72%
Glucocorticoid receptor binding	+	0.7466	74.66%
Aromatase binding	+	0.5963	59.63%
PPAR gamma	+	0.8037	80.37%
Honey bee toxicity	-	0.6508	65.08%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9430	94.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.93%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.64%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.49%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.33%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.16%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.11%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.72%	86.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	90.79%	97.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.09%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.25%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.17%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.77%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.64%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	86.55%	94.73%
CHEMBL4072	P07858	Cathepsin B	85.97%	93.67%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.44%	98.46%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.50%	96.09%
CHEMBL4530	P00488	Coagulation factor XIII	84.23%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.28%	93.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.92%	94.00%
CHEMBL5493	O15552	Free fatty acid receptor 2	82.73%	92.86%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.63%	92.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.32%	82.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.03%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6443358
• LOTUS: LTS0219126
• wikiData: Q105345251