Teleocidin B4

Details

• Internal ID: 586331ea-36f9-4f6a-abea-371716e2b953
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
• IUPAC Name: (6S,9S,14R,17R)-17-ethenyl-6-(hydroxymethyl)-10,14,17-trimethyl-9,14-di(propan-2-yl)-2,7,10-triazatetracyclo[9.7.1.04,19.013,18]nonadeca-1(18),3,11(19),12-tetraen-8-one
• InChI: InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/t19-,25-,27-,28+/m0/s1
• InChI Key: PEYTUVXFLCCGCC-YGHSORLUSA-N
• Popularity: 235 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₁N₃O₂
• Molecular Weight: 451.60 g/mol
• Exact Mass: 451.31987756 g/mol
• Topological Polar Surface Area (TPSA): 68.40 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 4.81
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• Teleocidin B-4
• Olivoretine D
• (6S,9S,14R,17R)-17-ethenyl-6-(hydroxymethyl)-10,14,17-trimethyl-9,14-di(propan-2-yl)-2,7,10-triazatetracyclo[9.7.1.04,19.013,18]nonadeca-1(18),3,11(19),12-tetraen-8-one
• 633532Z10M
• (6S,9S,14R,17R)-17-ethenyl-6-(hydroxymethyl)-10,14,17-trimethyl-9,14-di(propan-2-yl)-2,7,10-triazatetracyclo(9.7.1.04,19.013,18)nonadeca-1(18),3,11(19),12-tetraen-8-one
• RefChem:187749
• olivoretin d
• 11032-05-6
• Teleocidin
• Teleocidin B
• BRN 4726267
• CHEMBL417692
• 78474-55-2
• Teleocidins
• 6H-Benzo(g)(1,4)diazonino(7,6,5-cd)indol-6-one, 13-ethenyl-1,3,4,5,7,8,10,11,12,13-decahydro-4-(hydroxymethyl)-8,10,13-trimethyl-7,10-bis(1-methylethyl)-, (4S-(4R*,7R*,10S*,13S*))-
• CCRIS 8008
• UNII-633532Z10M
• Tel B
• TELEOCIDIN B 4
• TELEOCIDIN B4 [MI]
• CCRIS 713
• SCHEMBL1278740
• UNII-27974YJ83L
• GTPL13408
• DTXSID40911580
• CHEBI:203905
• BDBM50064089
• 27974YJ83L
• HY-161720
• CS-1100576
• hydroxymethyl-diisopropyl-trimethyl-vinyl-[?]one
• Q27263555
• (4S,7S,10R,13R)-13-Ethenyl-4-(hydroxymethyl)-8,10,13-trimethyl-7,10-di(propan-2-yl)-3,4,7,8,10,11,12,13-octahydro-1H-benzo[g][1,4]diazonino[7,6,5-cd]indol-6-ol
• 13-Ethenyl-1,3,4,5,7,8,10,11,12,13-decahydro-4-(hydroxymethyl)-8,10,13-trimethyl-7,10-bis(1-methylethyl)-6H-benzo[g]diazonino[7,6,5-cd]indol-6-one
• 13-Ethenyl-4-(hydroxymethyl)-8,10,13-trimethyl-7,10-di(propan-2-yl)-3,4,7,8,10,11,12,13-octahydro-1H-benzo[g][1,4]diazonino[7,6,5-cd]indol-6-ol
• 4-hydroxymethyl-7,10-diisopropyl-8,10,13-trimethyl-13-vinyl-(4S,7S,10R,13R)-3,4,5,6,7,8,10,11,12,13-decahydro-1H-benzo[g][1,4]diazonino[7,6,5-cd]indol-6-one
• 6H-BENZO(G)(1,4)DIAZONINO(7,6,5-CD)INDOL-6-ONE, 13-ETHENYL-1,3,4,5,7,8,10,11,12,13-DECAHYDRO-4-(HYDROXYMETHYL)-8,10,13-TRIMETHYL-7,10-BIS(1-METHYLETHYL)-, (4S,7S,10R,13R)-
• telocidinB-4 4-hydroxymethyl-7,10-diisopropyl-8,10,13-trimethyl-13-vinyl-(4S,7S,10R,13R)-3,4,5,6,7,8,10,11,12,13-decahydro-1H-benzo[g][1,4]diazonino[7,6,5-cd]indol-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9704	97.04%
Caco-2	-	0.5717	57.17%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4814	48.14%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8592	85.92%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.8245	82.45%
OCT2 inhibitior	-	0.6314	63.14%
BSEP inhibitior	+	0.6826	68.26%
P-glycoprotein inhibitior	+	0.5940	59.40%
P-glycoprotein substrate	+	0.6734	67.34%
CYP3A4 substrate	+	0.6753	67.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7616	76.16%
CYP3A4 inhibition	+	0.7934	79.34%
CYP2C9 inhibition	-	0.5696	56.96%
CYP2C19 inhibition	-	0.6065	60.65%
CYP2D6 inhibition	-	0.7493	74.93%
CYP1A2 inhibition	-	0.5668	56.68%
CYP2C8 inhibition	+	0.4705	47.05%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6510	65.10%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9619	96.19%
Skin irritation	-	0.7757	77.57%
Skin corrosion	-	0.9135	91.35%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6889	68.89%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	-	0.7016	70.16%
skin sensitisation	-	0.8478	84.78%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8101	81.01%
Acute Oral Toxicity (c)	III	0.5729	57.29%
Estrogen receptor binding	+	0.5843	58.43%
Androgen receptor binding	+	0.6180	61.80%
Thyroid receptor binding	+	0.7040	70.40%
Glucocorticoid receptor binding	+	0.6485	64.85%
Aromatase binding	+	0.6288	62.88%
PPAR gamma	+	0.6623	66.23%
Honey bee toxicity	-	0.6773	67.73%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9574	95.74%

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	99.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.64%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.18%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	96.11%	94.75%
CHEMBL217	P14416	Dopamine D2 receptor	95.93%	95.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	95.13%	93.03%
CHEMBL2996	Q05655	Protein kinase C delta	94.63%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.57%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	92.37%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.76%	86.33%
CHEMBL233	P35372	Mu opioid receptor	91.66%	97.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.33%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.40%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.96%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.95%	90.71%
CHEMBL236	P41143	Delta opioid receptor	89.39%	99.35%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.03%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.03%	89.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.69%	91.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.20%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.49%	100.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	86.20%	97.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.79%	90.08%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.71%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.63%	93.99%
CHEMBL4208	P20618	Proteasome component C5	85.08%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.01%	93.40%
CHEMBL299	P17252	Protein kinase C alpha	83.88%	98.03%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	82.95%	95.71%
CHEMBL1907	P15144	Aminopeptidase N	82.94%	93.31%
CHEMBL202	P00374	Dihydrofolate reductase	81.94%	89.92%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.97%	91.24%
CHEMBL238	Q01959	Dopamine transporter	80.51%	95.88%
CHEMBL228	P31645	Serotonin transporter	80.30%	95.51%
CHEMBL1902	P62942	FK506-binding protein 1A	80.15%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72425
• LOTUS: LTS0118881
• wikiData: Q27263555