Verruculogen

Details

• Internal ID: 77199e85-a81a-4cee-8c9a-a21d12463139
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: (9R,14S,17S,23R,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione
• InChI: InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1
• InChI Key: LRXYHMMJJCTUMY-GWXUGYLUSA-N
• Popularity: 59 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₃N₃O₇
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.23185040 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 1.80

Synonyms

• TR 1 toxin
• 12771-72-1
• TR 1
• CHEBI:72765
• (5R,10S,10aR,14aS,15bS)-10,10a-dihydroxy-6-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione
• (9R,14S,17S,23R,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione
• 4-Methyl-4-(2-(4-nitro-N-phenylbenzamido)ethyl)morpholin-4-ium bromide
• TR toxin
• Verruculogen, powder
• CHEMBL551369
• DTXSID30894030
• TR1
• AKOS030213151
• 5H,12H-3,4-Dioxa-5a,11a,15a-triazacyclooct[lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione,1,10,10a,14,14a,15b-hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propenyl)-, (5R,10S,10aR,14aS,15bS)-
• C20045
• J-005532
• (5R,10S,10aR,14aS,15bS)-10,10a-Dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,12,13,14,14a,15b-octahydro-3,4-dioxa-5a,11a,15a-triazacycloocta[lm]indeno[5,6-b]fluorene-11,15(2H,5H)-dione
• (5R-(5alpha,10 alpha,10aalpha,14aalpha,15balpha))-1,10,10a,14,14a,15b-Hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propenyl)-5H,12H-3,4-dioxa-5a,11a,15a-triaza cyclooct (1m) indeno (5,6-b)fluorene-11,15(2H,13H)-dione
• 10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)- 1,10,10a,14,14a,15b-hexahydro-5H,12H-3,4-dioxa-5a,11a,15a- triazacyclooct[lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione
• 5H,12H-3,4-Dioxa-5a,11a,15a-triazacyclooct(lm)indeno(5,6-b)fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propenyl)-, (5R,10S,10aR,14aS,15bS)-
• 5H,12H-3,4-Dioxa-5a,11a,15a-triazacyclooct(lm)indeno(5,6-b)fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propenyl)-,(5R-(5-alpha,10-alpha,10a-alpha,14a-alpha-15b-alpha))-
• 8H5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.05%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.15%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.81%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.39%	93.40%
CHEMBL1902	P62942	FK506-binding protein 1A	95.07%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.90%	95.89%
CHEMBL1871	P10275	Androgen Receptor	93.86%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.96%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.45%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.26%	85.14%
CHEMBL4208	P20618	Proteasome component C5	86.88%	90.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.31%	91.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.91%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.84%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.81%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.20%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.92%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.44%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.31%	93.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.92%	82.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13887805
• LOTUS: LTS0181363
• wikiData: Q78086174