Promoinducin

Details

• Internal ID: cf956577-423c-4bb2-91a1-3b3e3d2f990b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[2-[2-[2-[[(14S,17Z,31Z)-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxypropylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoic acid
• InChI: InChI=1S/C57H54N16O18S2/c1-13-31-52-71-38(28(10)90-52)49(84)61-24(6)43(78)62-25(7)51-67-34(17-89-51)40-30(14-15-32(64-40)45(80)60-23(5)42(77)58-21(3)41(76)59-22(4)44(79)63-26(8)57(86)87)55-68-36(18-92-55)47(82)70-37(27(9)75)48(83)66-33(16-20(2)74)53-72-39(29(11)91-53)50(85)73-54(88-12)56-69-35(19-93-56)46(81)65-31/h13-20,27,37,54,74-75H,3-8H2,1-2,9-12H3,(H,58,77)(H,59,76)(H,60,80)(H,61,84)(H,62,78)(H,63,79)(H,65,81)(H,66,83)(H,70,82)(H,73,85)(H,86,87)/b31-13-,33-16-/t20?,27-,37+,54?/m1/s1
• InChI Key: JCZSQXUGZLDIQU-VTLMBMPDSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₅₄N₁₆O₁₈S₂
• Molecular Weight: 1315.30 g/mol
• Exact Mass: 1314.32434128 g/mol
• Topological Polar Surface Area (TPSA): 551.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 25
• 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	-	0.5168	51.68%
Caco-2	-	0.8575	85.75%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4505	45.05%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8255	82.55%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9497	94.97%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.8125	81.25%
CYP3A4 substrate	+	0.7418	74.18%
CYP2C9 substrate	-	0.6260	62.60%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	-	0.6547	65.47%
CYP2C9 inhibition	-	0.7408	74.08%
CYP2C19 inhibition	-	0.6788	67.88%
CYP2D6 inhibition	-	0.9161	91.61%
CYP1A2 inhibition	-	0.6258	62.58%
CYP2C8 inhibition	+	0.8429	84.29%
CYP inhibitory promiscuity	-	0.7631	76.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8825	88.25%
Carcinogenicity (trinary)	Non-required	0.5982	59.82%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.7886	78.86%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7220	72.20%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5056	50.56%
skin sensitisation	-	0.8535	85.35%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4849	48.49%
Acute Oral Toxicity (c)	III	0.5677	56.77%
Estrogen receptor binding	+	0.5339	53.39%
Androgen receptor binding	+	0.7779	77.79%
Thyroid receptor binding	+	0.7550	75.50%
Glucocorticoid receptor binding	+	0.7949	79.49%
Aromatase binding	+	0.7869	78.69%
PPAR gamma	+	0.7549	75.49%
Honey bee toxicity	-	0.6319	63.19%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9105	91.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2243	O00519	Anandamide amidohydrolase	98.75%	97.53%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	97.27%	93.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.48%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.94%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.05%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.85%	90.71%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.70%	95.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.66%	95.71%
CHEMBL1937	Q92769	Histone deacetylase 2	89.32%	94.75%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	89.24%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.61%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.54%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.52%	96.38%
CHEMBL3401	O75469	Pregnane X receptor	87.23%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.50%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.52%	95.50%
CHEMBL1801	P00747	Plasminogen	85.52%	92.44%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.33%	89.34%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.89%	91.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.51%	93.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.39%	87.67%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.71%	96.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.71%	83.00%
CHEMBL1628481	P35414	Apelin receptor	83.49%	97.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.26%	99.15%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.91%	96.90%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.57%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.39%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.24%	96.47%
CHEMBL4208	P20618	Proteasome component C5	81.07%	90.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.84%	91.38%
CHEMBL221	P23219	Cyclooxygenase-1	80.26%	90.17%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.14%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588352
• LOTUS: LTS0051311
• wikiData: Q105125279