Natural Product: NPC125736

Natural Product ID:  NPC125736
Common Name:   Dl-Homocystine
IUPAC Name:   2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid
Synonyms:  
Molecular Formula:   C8H16N2O4S2
Standard InCHIKey:  ZTVZLYBCZNMWCF-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
Canonical SMILES:  NC(C(=O)O)CCSSCCC(C(=O)O)N
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO14582 Spinacia oleracea Species Chenopodiaceae Eukaryota HerDing*
NPO1797 Homo sapiens Species Hominidae Eukaryota PMID[11592966]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[10588216]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[19309105]
NPO29132 Agaricus campestris Species Agaricaceae Eukaryota TCM_Taiwan*
NPO29132 Agaricus campestris Species Agaricaceae Eukaryota HerDing*
NPO14582 Spinacia oleracea Species Chenopodiaceae Eukaryota TCMID*
NPO29132 Agaricus campestris Species Agaricaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4412 Individual Protein Betaine--homocysteine S-methyltransferase 1 Homo sapiens Inhibition = 0 % 16789755

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC125736 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.913 High Similarity NPC185755
0.913 High Similarity NPC213876
0.8723 High Similarity NPC136476
0.8723 High Similarity NPC49952
0.84 Intermediate Similarity NPC114990
0.82 Intermediate Similarity NPC170739
0.82 Intermediate Similarity NPC152451
0.82 Intermediate Similarity NPC193989
0.8036 Intermediate Similarity NPC321419
0.7959 Intermediate Similarity NPC228932
0.7872 Intermediate Similarity NPC326808
0.7872 Intermediate Similarity NPC317691
0.7872 Intermediate Similarity NPC254482
0.7872 Intermediate Similarity NPC110533
0.78 Intermediate Similarity NPC204364
0.7778 Intermediate Similarity NPC102815
0.7736 Intermediate Similarity NPC317815
0.766 Intermediate Similarity NPC121517
0.766 Intermediate Similarity NPC168375
0.766 Intermediate Similarity NPC326992
0.76 Intermediate Similarity NPC198196
0.75 Intermediate Similarity NPC325597
0.75 Intermediate Similarity NPC174304
0.7451 Intermediate Similarity NPC118187
0.74 Intermediate Similarity NPC329263
0.7358 Intermediate Similarity NPC319175
0.7347 Intermediate Similarity NPC167986
0.7347 Intermediate Similarity NPC291186
0.7333 Intermediate Similarity NPC289691
0.7308 Intermediate Similarity NPC318523
0.7302 Intermediate Similarity NPC126779
0.72 Intermediate Similarity NPC325097
0.72 Intermediate Similarity NPC132307
0.72 Intermediate Similarity NPC126925
0.7143 Intermediate Similarity NPC319046
0.7115 Intermediate Similarity NPC136159
0.7059 Intermediate Similarity NPC285322
0.7059 Intermediate Similarity NPC327698
0.7059 Intermediate Similarity NPC191136
0.7059 Intermediate Similarity NPC208793
0.7059 Intermediate Similarity NPC118459
0.6981 Remote Similarity NPC140872
0.6981 Remote Similarity NPC153370
0.6981 Remote Similarity NPC93081
0.6964 Remote Similarity NPC316889
0.6964 Remote Similarity NPC145235
0.6964 Remote Similarity NPC321118
0.6939 Remote Similarity NPC53449
0.6939 Remote Similarity NPC326212
0.6939 Remote Similarity NPC237525
0.6939 Remote Similarity NPC66043
0.6852 Remote Similarity NPC316231
0.6852 Remote Similarity NPC112890
0.6852 Remote Similarity NPC324825
0.6842 Remote Similarity NPC327831
0.6809 Remote Similarity NPC21290
0.6809 Remote Similarity NPC116709
0.6809 Remote Similarity NPC272614
0.6727 Remote Similarity NPC273330
0.6727 Remote Similarity NPC315977
0.6727 Remote Similarity NPC137958
0.6716 Remote Similarity NPC315897
0.6667 Remote Similarity NPC63621
0.6667 Remote Similarity NPC321536
0.661 Remote Similarity NPC82239
0.661 Remote Similarity NPC278209
0.661 Remote Similarity NPC283786
0.6604 Remote Similarity NPC297220
0.6604 Remote Similarity NPC309658
0.6604 Remote Similarity NPC248970
0.6604 Remote Similarity NPC306238
0.6557 Remote Similarity NPC177191
0.6557 Remote Similarity NPC143722
0.6545 Remote Similarity NPC84636
0.6545 Remote Similarity NPC174246
0.6545 Remote Similarity NPC245027
0.6545 Remote Similarity NPC162620
0.6545 Remote Similarity NPC62045
0.6545 Remote Similarity NPC328378
0.6545 Remote Similarity NPC226027
0.6545 Remote Similarity NPC93888
0.6545 Remote Similarity NPC43204
0.6545 Remote Similarity NPC270805
0.6538 Remote Similarity NPC198301
0.6531 Remote Similarity NPC18188
0.65 Remote Similarity NPC189301
0.65 Remote Similarity NPC176164
0.6491 Remote Similarity NPC197087
0.6491 Remote Similarity NPC190184
0.6481 Remote Similarity NPC181588
0.6441 Remote Similarity NPC325985
0.6393 Remote Similarity NPC327748
0.6393 Remote Similarity NPC320598
0.6393 Remote Similarity NPC321468
0.6393 Remote Similarity NPC317143
0.6393 Remote Similarity NPC254541
0.6393 Remote Similarity NPC316826
0.6379 Remote Similarity NPC60672
0.6379 Remote Similarity NPC183845
0.6379 Remote Similarity NPC322091
0.6379 Remote Similarity NPC279661
0.6333 Remote Similarity NPC317147
0.6333 Remote Similarity NPC318260
0.629 Remote Similarity NPC327170
0.629 Remote Similarity NPC329564
0.6271 Remote Similarity NPC2801
0.6207 Remote Similarity NPC329495
0.6182 Remote Similarity NPC316168
0.6167 Remote Similarity NPC38463
0.6154 Remote Similarity NPC226265
0.6154 Remote Similarity NPC219143
0.6122 Remote Similarity NPC9294
0.6087 Remote Similarity NPC16947
0.6038 Remote Similarity NPC276294
0.6034 Remote Similarity NPC200550
0.6034 Remote Similarity NPC155156
0.6 Remote Similarity NPC322573
0.5965 Remote Similarity NPC286989
0.5938 Remote Similarity NPC322206
0.5926 Remote Similarity NPC323974
0.5862 Remote Similarity NPC50457
0.5833 Remote Similarity NPC114517
0.5789 Remote Similarity NPC227850
0.5789 Remote Similarity NPC327542
0.5781 Remote Similarity NPC68974
0.5741 Remote Similarity NPC107645
0.5738 Remote Similarity NPC10915
0.5714 Remote Similarity NPC190385
0.5714 Remote Similarity NPC245346
0.5714 Remote Similarity NPC11433
0.5714 Remote Similarity NPC112224
0.5714 Remote Similarity NPC93861
0.5714 Remote Similarity NPC43169
0.5714 Remote Similarity NPC302003
0.5714 Remote Similarity NPC327895
0.5692 Remote Similarity NPC118429
0.569 Remote Similarity NPC17244
0.5686 Remote Similarity NPC69179
0.5672 Remote Similarity NPC278881
0.5652 Remote Similarity NPC126681
0.5625 Remote Similarity NPC268927
0.5625 Remote Similarity NPC276928
0.5625 Remote Similarity NPC64250
0.5614 Remote Similarity NPC101249

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC125736 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.913 High Similarity NPD8982 Approved
0.82 Intermediate Similarity NPD8803 Clinical (unspecified phase)
0.82 Intermediate Similarity NPD9021 Approved
0.82 Intermediate Similarity NPD8802 Approved
0.8 Intermediate Similarity NPD8873 Approved
0.7872 Intermediate Similarity NPD8215 Approved
0.7872 Intermediate Similarity NPD8214 Approved
0.7736 Intermediate Similarity NPD8849 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD329 Discontinued
0.76 Intermediate Similarity NPD9020 Approved
0.76 Intermediate Similarity NPD8801 Approved
0.75 Intermediate Similarity NPD348 Approved
0.7419 Intermediate Similarity NPD4241 Registered
0.7358 Intermediate Similarity NPD9025 Approved
0.7347 Intermediate Similarity NPD8804 Approved
0.7347 Intermediate Similarity NPD8805 Approved
0.7302 Intermediate Similarity NPD4242 Approved
0.7258 Intermediate Similarity NPD886 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD8798 Approved
0.7143 Intermediate Similarity NPD337 Discontinued
0.7059 Intermediate Similarity NPD8610 Approved
0.6981 Remote Similarity NPD8808 Approved
0.6981 Remote Similarity NPD8809 Approved
0.6981 Remote Similarity NPD8614 Approved
0.6875 Remote Similarity NPD9452 Clinical (unspecified phase)
0.6852 Remote Similarity NPD9044 Approved
0.6833 Remote Similarity NPD902 Approved
0.6818 Remote Similarity NPD2262 Clinical (unspecified phase)
0.6809 Remote Similarity NPD8210 Phase 3
0.6809 Remote Similarity NPD8211 Approved
0.6727 Remote Similarity NPD8871 Approved
0.6727 Remote Similarity NPD8872 Phase 3
0.6716 Remote Similarity NPD1825 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9213 Approved
0.6667 Remote Similarity NPD9214 Phase 3
0.6604 Remote Similarity NPD8870 Approved
0.6545 Remote Similarity NPD9017 Approved
0.6545 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6545 Remote Similarity NPD8624 Approved
0.6545 Remote Similarity NPD9018 Approved
0.6531 Remote Similarity NPD8623 Phase 1
0.65 Remote Similarity NPD9433 Approved
0.65 Remote Similarity NPD8848 Approved
0.6491 Remote Similarity NPD8785 Approved
0.6491 Remote Similarity NPD9420 Clinical (unspecified phase)
0.6491 Remote Similarity NPD9386 Approved
0.6491 Remote Similarity NPD8851 Phase 1
0.6481 Remote Similarity NPD8810 Clinical (unspecified phase)
0.6471 Remote Similarity NPD8609 Approved
0.6182 Remote Similarity NPD8208 Clinical (unspecified phase)
0.6182 Remote Similarity NPD8209 Phase 2
0.6154 Remote Similarity NPD8216 Approved
0.6154 Remote Similarity NPD8217 Clinical (unspecified phase)
0.6111 Remote Similarity NPD397 Phase 2
0.6071 Remote Similarity NPD8577 Discontinued
0.6 Remote Similarity NPD1151 Approved
0.6 Remote Similarity NPD364 Discontinued
0.597 Remote Similarity NPD1429 Clinical (unspecified phase)
0.5926 Remote Similarity NPD9019 Approved
0.5926 Remote Similarity NPD8869 Approved
0.5902 Remote Similarity NPD8979 Approved
0.5902 Remote Similarity NPD8980 Approved
0.5902 Remote Similarity NPD8981 Clinical (unspecified phase)
0.5844 Remote Similarity NPD7643 Phase 1
0.58 Remote Similarity NPD8597 Approved
0.5769 Remote Similarity NPD3733 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9023 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8865 Approved
0.5692 Remote Similarity NPD9014 Approved
0.569 Remote Similarity NPD9230 Discontinued
0.5652 Remote Similarity NPD9451 Clinical (unspecified phase)
0.5652 Remote Similarity NPD7371 Approved
0.5614 Remote Similarity NPD8866 Approved
0.5614 Remote Similarity NPD8867 Approved
0.5614 Remote Similarity NPD8850 Approved
0.56 Remote Similarity NPD8596 Approved

Structure

External Identifiers

PubChem CID   10010;4868168
ChEMBL   CHEMBL212056
ZINC  

Physicochemical Properties

Molecular Weight:  268.06
ALogP:  -1.6652
MLogP:  1.46
XLogP:  -2.596
# Rotatable Bonds:  13
Polar Surface Area:  177.24
# H-Bond Aceptor:  6
# H-Bond Donor:  4
# Rings:  0
# Heavy Atoms:  16

Download Data

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