H-Lys-Ser-Cys-Cys-Pro-Asn-Thr-Thr-Gly-Arg-Asn-Ile-Tyr-Asn-Gly-Cys-Arg-Gly-Gly-Gly-Gly-Gly-Arg-Gly-Gly-Cys-Ala-Gly-Gly-Ser-Gly-Cys-Lys-Ile-Ile-Ser-Gly-Ser-Thr-Cys-D-Pro-Ser-Tyr-D-Pro-Asp-Lys-OH

Details

• Internal ID: 72f9dbc8-4222-4db6-995c-5cc80af47fb8
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(CS)NC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C5CCCN5C(=O)C(CS)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CCCCN)N
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N
• InChI: InChI=1S/C177H289N61O62S6/c1-11-82(4)136(231-153(278)101(55-120(183)250)219-149(274)96(31-22-48-193-177(189)190)209-131(261)70-206-165(290)139(86(8)244)235-170(295)141(88(10)246)233-154(279)102(56-121(184)251)220-162(287)117-33-24-50-237(117)172(297)114(80-305)228-161(286)113(79-304)227-156(281)108(74-242)224-143(268)93(181)26-14-17-43-178)166(291)222-99(52-89-35-39-91(247)40-36-89)151(276)218-100(54-119(182)249)146(271)203-68-133(263)213-111(77-302)159(284)215-95(30-21-47-192-176(187)188)145(270)202-62-126(256)196-59-123(253)194-58-122(252)195-60-124(254)197-64-128(258)208-94(29-20-46-191-175(185)186)144(269)201-63-127(257)199-66-130(260)212-110(76-301)158(283)207-85(7)142(267)200-61-125(255)198-65-129(259)210-105(71-239)147(272)204-69-134(264)214-112(78-303)160(285)216-97(27-15-18-44-179)150(275)230-138(84(6)13-3)168(293)232-137(83(5)12-2)167(292)226-106(72-240)148(273)205-67-132(262)211-107(73-241)157(282)234-140(87(9)245)169(294)229-115(81-306)173(298)238-51-25-34-118(238)164(289)225-109(75-243)155(280)223-104(53-90-37-41-92(248)42-38-90)171(296)236-49-23-32-116(236)163(288)221-103(57-135(265)266)152(277)217-98(174(299)300)28-16-19-45-180/h35-42,82-88,93-118,136-141,239-248,301-306H,11-34,43-81,178-181H2,1-10H3,(H2,182,249)(H2,183,250)(H2,184,251)(H,194,253)(H,195,252)(H,196,256)(H,197,254)(H,198,255)(H,199,257)(H,200,267)(H,201,269)(H,202,270)(H,203,271)(H,204,272)(H,205,273)(H,206,290)(H,207,283)(H,208,258)(H,209,261)(H,210,259)(H,211,262)(H,212,260)(H,213,263)(H,214,264)(H,215,284)(H,216,285)(H,217,277)(H,218,276)(H,219,274)(H,220,287)(H,221,288)(H,222,291)(H,223,280)(H,224,268)(H,225,289)(H,226,292)(H,227,281)(H,228,286)(H,229,294)(H,230,275)(H,231,278)(H,232,293)(H,233,279)(H,234,282)(H,235,295)(H,265,266)(H,299,300)(H4,185,186,191)(H4,187,188,192)(H4,189,190,193)/t82-,83-,84-,85-,86+,87+,88+,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+,136-,137-,138-,139-,140-,141-/m0/s1
• InChI Key: DMOXQGWDIIINKU-CFTHKCIVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇₇H₂₈₉N₆₁O₆₂S₆
• Molecular Weight: 4456.00 g/mol
• Exact Mass: 4453.9694367 g/mol
• Topological Polar Surface Area (TPSA): 1990.00 Ų
• XlogP: -30.70
• Atomic LogP (AlogP): -35.04
• H-Bond Acceptor: 73
• H-Bond Donor: 76
• Rotatable Bonds: 144

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7546	75.46%
Caco-2	-	0.8569	85.69%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5066	50.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8228	82.28%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9491	94.91%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.8560	85.60%
CYP3A4 substrate	+	0.7445	74.45%
CYP2C9 substrate	-	0.8028	80.28%
CYP2D6 substrate	-	0.8154	81.54%
CYP3A4 inhibition	+	0.5176	51.76%
CYP2C9 inhibition	-	0.8284	82.84%
CYP2C19 inhibition	-	0.8026	80.26%
CYP2D6 inhibition	-	0.8719	87.19%
CYP1A2 inhibition	-	0.8702	87.02%
CYP2C8 inhibition	+	0.7955	79.55%
CYP inhibitory promiscuity	-	0.9414	94.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5846	58.46%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.8952	89.52%
Skin irritation	-	0.7745	77.45%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7073	70.73%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5206	52.06%
skin sensitisation	-	0.8504	85.04%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8967	89.67%
Acute Oral Toxicity (c)	III	0.5587	55.87%
Estrogen receptor binding	-	0.6301	63.01%
Androgen receptor binding	+	0.7687	76.87%
Thyroid receptor binding	+	0.8322	83.22%
Glucocorticoid receptor binding	+	0.8644	86.44%
Aromatase binding	+	0.8322	83.22%
PPAR gamma	+	0.7958	79.58%
Honey bee toxicity	-	0.6793	67.93%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9214	92.14%

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

• Viscum album

Cross-Links

• PubChem: 50987553
• NPASS: NPC178163