Chorionic Gonadotropin-b (109-145) (human)

Details

• Internal ID: 08a8c925-59d9-4b82-a3e1-8f38801804fd
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C167H264N46O58S/c1-12-83(8)128(155(260)192-99(64-82(6)7)159(264)206-54-23-38-113(206)149(254)184-92(165(270)271)46-48-121(170)225)202-153(258)117-42-27-59-211(117)164(269)129(86(11)223)203-137(242)96(68-125(231)232)187-140(245)106(76-219)197-147(252)111-36-20-52-204(111)122(226)70-178-146(251)110-35-21-53-205(110)157(262)97(62-80(2)3)189-132(237)89(33-18-50-176-166(172)173)181-139(244)105(75-218)198-150(255)114-39-25-57-209(114)161(266)108(78-221)200-152(257)115-40-24-55-207(115)158(263)98(63-81(4)5)190-141(246)107(77-220)199-151(256)116-41-26-58-210(116)162(267)119-44-29-61-213(119)163(268)118-43-28-60-212(118)156(261)84(9)179-130(235)88(32-16-17-49-168)180-138(243)101(71-214)194-143(248)103(73-216)196-144(249)104(74-217)195-142(247)102(72-215)193-136(241)95(67-124(229)230)186-133(238)91(45-47-120(169)224)182-134(239)93(65-87-30-14-13-15-31-87)185-131(236)90(34-19-51-177-167(174)175)183-148(253)112-37-22-56-208(112)160(265)100(69-126(233)234)191-135(240)94(66-123(227)228)188-145(250)109(79-272)201-154(259)127(171)85(10)222/h13-15,30-31,80-86,88-119,127-129,214-223,272H,12,16-29,32-79,168,171H2,1-11H3,(H2,169,224)(H2,170,225)(H,178,251)(H,179,235)(H,180,243)(H,181,244)(H,182,239)(H,183,253)(H,184,254)(H,185,236)(H,186,238)(H,187,245)(H,188,250)(H,189,237)(H,190,246)(H,191,240)(H,192,260)(H,193,241)(H,194,248)(H,195,247)(H,196,249)(H,197,252)(H,198,255)(H,199,256)(H,200,257)(H,201,259)(H,202,258)(H,203,242)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,270,271)(H4,172,173,176)(H4,174,175,177)/t83-,84-,85+,86+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,127-,128-,129-/m0/s1
• InChI Key: QUDMBHHVTODOHM-YXBYCKOISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆₇H₂₆₄N₄₆O₅₈S
• Molecular Weight: 3876.00 g/mol
• Exact Mass: 3874.8876865 g/mol
• Topological Polar Surface Area (TPSA): 1610.00 Ų
• XlogP: -22.30
• Atomic LogP (AlogP): -23.29
• H-Bond Acceptor: 58
• H-Bond Donor: 52
• Rotatable Bonds: 110

Synonyms

• Chorionic Gonadotropin-b (109-145) (human)
• FC109957

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7765	77.65%
Caco-2	-	0.8569	85.69%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4908	49.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8222	82.22%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9479	94.79%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.8665	86.65%
CYP3A4 substrate	+	0.7529	75.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8104	81.04%
CYP3A4 inhibition	-	0.5699	56.99%
CYP2C9 inhibition	-	0.8345	83.45%
CYP2C19 inhibition	-	0.7466	74.66%
CYP2D6 inhibition	-	0.8859	88.59%
CYP1A2 inhibition	-	0.8331	83.31%
CYP2C8 inhibition	+	0.8136	81.36%
CYP inhibitory promiscuity	-	0.9447	94.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5964	59.64%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.8952	89.52%
Skin irritation	-	0.7741	77.41%
Skin corrosion	-	0.9180	91.80%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7181	71.81%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6084	60.84%
skin sensitisation	-	0.8447	84.47%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.9548	95.48%
Acute Oral Toxicity (c)	III	0.5894	58.94%
Estrogen receptor binding	-	0.5840	58.40%
Androgen receptor binding	+	0.7693	76.93%
Thyroid receptor binding	+	0.8143	81.43%
Glucocorticoid receptor binding	+	0.8503	85.03%
Aromatase binding	+	0.8191	81.91%
PPAR gamma	+	0.7968	79.68%
Honey bee toxicity	-	0.6578	65.78%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7955	79.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

• Zanthoxylum avicennae

Cross-Links

• PubChem: 16135549
• NPASS: NPC85825