Segetalin G

Details

• Internal ID: a8267524-a207-4ef3-84a5-32066ea11f42
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,9S,12S)-9-(4-aminobutyl)-6-[(4-hydroxyphenyl)methyl]-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• InChI: InChI=1S/C25H38N6O6/c1-14(2)21-25(37)29-18(6-4-5-11-26)23(35)30-19(12-16-7-9-17(32)10-8-16)24(36)28-15(3)22(34)27-13-20(33)31-21/h7-10,14-15,18-19,21,32H,4-6,11-13,26H2,1-3H3,(H,27,34)(H,28,36)(H,29,37)(H,30,35)(H,31,33)/t15-,18-,19-,21-/m0/s1
• InChI Key: UGXIEHVKQAMBQN-QTWZMDIBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈N₆O₆
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.28528295 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -1.19
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

• RefChem:182241
• Cyclo(gly-ala-lys-tyr-val)
• Cyclo(glycyl-alanyl-lysyl-tyrosyl-valyl)
• (3S,6S,9S,12S)-9-(4-aminobutyl)-6-((4-hydroxyphenyl)methyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• 183735-03-7
• CHEMBL387421
• NSC787802
• NSC-787802

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8488	84.88%
Caco-2	-	0.8782	87.82%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7815	78.15%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8831	88.31%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7527	75.27%
P-glycoprotein inhibitior	+	0.6745	67.45%
P-glycoprotein substrate	+	0.9003	90.03%
CYP3A4 substrate	+	0.5993	59.93%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7223	72.23%
CYP3A4 inhibition	-	0.6778	67.78%
CYP2C9 inhibition	-	0.9210	92.10%
CYP2C19 inhibition	-	0.8493	84.93%
CYP2D6 inhibition	-	0.9404	94.04%
CYP1A2 inhibition	-	0.9055	90.55%
CYP2C8 inhibition	+	0.5538	55.38%
CYP inhibitory promiscuity	-	0.9851	98.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6493	64.93%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9598	95.98%
Skin irritation	-	0.7729	77.29%
Skin corrosion	-	0.9210	92.10%
Ames mutagenesis	-	0.6611	66.11%
Human Ether-a-go-go-Related Gene inhibition	-	0.3757	37.57%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.8963	89.63%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8484	84.84%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7920	79.20%
Acute Oral Toxicity (c)	III	0.7357	73.57%
Estrogen receptor binding	+	0.5565	55.65%
Androgen receptor binding	+	0.6893	68.93%
Thyroid receptor binding	-	0.4871	48.71%
Glucocorticoid receptor binding	+	0.5928	59.28%
Aromatase binding	-	0.4878	48.78%
PPAR gamma	+	0.6969	69.69%
Honey bee toxicity	-	0.8652	86.52%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.8295	82.95%

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	98.84%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.71%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.16%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.53%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.53%	91.71%
CHEMBL226	P30542	Adenosine A1 receptor	94.21%	95.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.70%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.03%	97.25%
CHEMBL3038469	P24941	CDK2/Cyclin A	92.02%	91.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL4581	P52732	Kinesin-like protein 1	90.66%	93.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.30%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.91%	90.71%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.54%	97.23%
CHEMBL1937	Q92769	Histone deacetylase 2	88.29%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	87.67%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.34%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.27%	85.00%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	87.04%	99.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.30%	95.89%
CHEMBL1949	P62937	Cyclophilin A	86.11%	98.57%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.63%	88.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.54%	90.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.89%	85.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.40%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.34%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	80.41%	83.82%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.40%	90.93%

Plants that contains it

• Gypsophila vaccaria

Cross-Links

• PubChem: 10436647
• NPASS: NPC283760