Natural Product: NPC314221

Natural Product ID:  NPC314221
Common Name:   2-Amino-3-Cyclohexa-1,4-Dien-1-Ylpropanoic Acid
IUPAC Name:   2-amino-3-cyclohexa-1,4-dien-1-ylpropanoic acid
Synonyms:  
Molecular Formula:   C9H13NO2
Standard InCHIKey:  FSZMHEMPLAVBQZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)
Canonical SMILES:  NC(C(=O)O)CC1=CCC=CC1
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
NPO665.6 Streptomyces diastatochromogenes var. sakaii fn 1636 Subspecies Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT368 Cell Line SN12C Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT367 Cell Line MDA-N Homo sapiens GI50 59156.16 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 28906.8 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 51522.86 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 62230.03 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 64416.93 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 67142.89 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 10000 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 68233.87 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 80167.81 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 60255.96 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 9204.5 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 91833.26 nM PubChem BioAssay data set
NPT457 Cell Line BT-549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 53703.18 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 74473.2 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 99540.54 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 57942.87 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 55080.77 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 45708.82 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 47424.2 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 98174.79 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 59292.53 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 71779.43 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 60255.96 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 67764.15 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 50582.47 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 62805.84 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 61944.11 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 80537.84 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 70469.31 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 38018.94 nM PubChem BioAssay data set

  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 NPC314221 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
1.0 High Similarity NPC60424
0.75 Intermediate Similarity NPC133700
0.7097 Intermediate Similarity NPC324825
0.7097 Intermediate Similarity NPC112890
0.7097 Intermediate Similarity NPC316231
0.6962 Remote Similarity NPC157173
0.6901 Remote Similarity NPC50047
0.6667 Remote Similarity NPC207292
0.6667 Remote Similarity NPC183845
0.6667 Remote Similarity NPC279661
0.662 Remote Similarity NPC47333
0.6618 Remote Similarity NPC278209
0.6593 Remote Similarity NPC122493
0.6593 Remote Similarity NPC10781
0.6593 Remote Similarity NPC293628
0.6593 Remote Similarity NPC324569
0.6562 Remote Similarity NPC5413
0.6562 Remote Similarity NPC149821
0.6557 Remote Similarity NPC323974
0.6556 Remote Similarity NPC40663
0.6522 Remote Similarity NPC176164
0.6522 Remote Similarity NPC189301
0.6452 Remote Similarity NPC118459
0.6452 Remote Similarity NPC327698
0.6429 Remote Similarity NPC276928
0.6429 Remote Similarity NPC254541
0.6429 Remote Similarity NPC268927
0.6429 Remote Similarity NPC320598
0.6429 Remote Similarity NPC64250
0.6406 Remote Similarity NPC93081
0.6406 Remote Similarity NPC140872
0.6395 Remote Similarity NPC202056
0.6364 Remote Similarity NPC28205
0.6308 Remote Similarity NPC43204
0.6308 Remote Similarity NPC84636
0.6308 Remote Similarity NPC245027
0.6308 Remote Similarity NPC62045
0.6308 Remote Similarity NPC226027
0.6308 Remote Similarity NPC162620
0.6308 Remote Similarity NPC174246
0.6279 Remote Similarity NPC90476
0.6279 Remote Similarity NPC69374
0.6269 Remote Similarity NPC281245
0.6269 Remote Similarity NPC92114
0.6267 Remote Similarity NPC113224
0.6212 Remote Similarity NPC50457
0.6207 Remote Similarity NPC258824
0.6197 Remote Similarity NPC325734
0.6176 Remote Similarity NPC321062
0.6176 Remote Similarity NPC70387
0.6176 Remote Similarity NPC139029
0.6176 Remote Similarity NPC1813
0.6176 Remote Similarity NPC294548
0.6176 Remote Similarity NPC36061
0.6154 Remote Similarity NPC91495
0.6154 Remote Similarity NPC315199
0.6122 Remote Similarity NPC67043
0.6119 Remote Similarity NPC155512
0.6119 Remote Similarity NPC284212
0.6119 Remote Similarity NPC48162
0.6111 Remote Similarity NPC236322
0.6111 Remote Similarity NPC319021
0.6111 Remote Similarity NPC68974
0.6094 Remote Similarity NPC117572
0.6087 Remote Similarity NPC87564
0.6087 Remote Similarity NPC6095
0.6087 Remote Similarity NPC154245
0.6087 Remote Similarity NPC32467
0.6087 Remote Similarity NPC85813
0.6087 Remote Similarity NPC290563
0.6087 Remote Similarity NPC424
0.6087 Remote Similarity NPC25417
0.6087 Remote Similarity NPC88966
0.6087 Remote Similarity NPC281972
0.6087 Remote Similarity NPC261831
0.6082 Remote Similarity NPC164859
0.6081 Remote Similarity NPC316674
0.6056 Remote Similarity NPC319279
0.6056 Remote Similarity NPC168308
0.6056 Remote Similarity NPC302569
0.6 Remote Similarity NPC274290
0.6 Remote Similarity NPC473863
0.6 Remote Similarity NPC54766
0.6 Remote Similarity NPC304455
0.5974 Remote Similarity NPC98329
0.5974 Remote Similarity NPC7392
0.597 Remote Similarity NPC273330
0.597 Remote Similarity NPC137958
0.597 Remote Similarity NPC59051
0.5941 Remote Similarity NPC298484
0.5918 Remote Similarity NPC469895
0.5915 Remote Similarity NPC18951
0.5915 Remote Similarity NPC477201
0.5915 Remote Similarity NPC179764
0.5915 Remote Similarity NPC187777
0.5909 Remote Similarity NPC180534
0.59 Remote Similarity NPC327481
0.5882 Remote Similarity NPC178586
0.5875 Remote Similarity NPC320669
0.5875 Remote Similarity NPC318814
0.5873 Remote Similarity NPC276294
0.5844 Remote Similarity NPC322035
0.5844 Remote Similarity NPC188231
0.5844 Remote Similarity NPC222327
0.5844 Remote Similarity NPC166791
0.5844 Remote Similarity NPC100719
0.5833 Remote Similarity NPC225929
0.5825 Remote Similarity NPC319579
0.5806 Remote Similarity NPC326992
0.5806 Remote Similarity NPC168375
0.5806 Remote Similarity NPC121517
0.5797 Remote Similarity NPC129458
0.5797 Remote Similarity NPC190184
0.5797 Remote Similarity NPC216407
0.5797 Remote Similarity NPC197087
0.5789 Remote Similarity NPC278881
0.5789 Remote Similarity NPC234767
0.5781 Remote Similarity NPC132307
0.5781 Remote Similarity NPC126925
0.5781 Remote Similarity NPC325097
0.5773 Remote Similarity NPC12730
0.5769 Remote Similarity NPC107224
0.5769 Remote Similarity NPC329011
0.5765 Remote Similarity NPC314762
0.5758 Remote Similarity NPC42304
0.5753 Remote Similarity NPC327748
0.5753 Remote Similarity NPC316826
0.5753 Remote Similarity NPC321468
0.5753 Remote Similarity NPC267817
0.5753 Remote Similarity NPC34416
0.5753 Remote Similarity NPC317143
0.5735 Remote Similarity NPC224227
0.5733 Remote Similarity NPC125312
0.5733 Remote Similarity NPC174560
0.5733 Remote Similarity NPC273614
0.5714 Remote Similarity NPC10081
0.5714 Remote Similarity NPC145235
0.5714 Remote Similarity NPC474584
0.5714 Remote Similarity NPC225066
0.5696 Remote Similarity NPC15864
0.5694 Remote Similarity NPC318260
0.5694 Remote Similarity NPC317147
0.5694 Remote Similarity NPC325977
0.5692 Remote Similarity NPC329263
0.5679 Remote Similarity NPC315897
0.5676 Remote Similarity NPC274927
0.5676 Remote Similarity NPC327170
0.5676 Remote Similarity NPC329550
0.5676 Remote Similarity NPC106851
0.5676 Remote Similarity NPC329564
0.567 Remote Similarity NPC132931
0.5663 Remote Similarity NPC212008
0.5663 Remote Similarity NPC51055
0.5663 Remote Similarity NPC3094
0.5663 Remote Similarity NPC62293
0.5663 Remote Similarity NPC140327
0.5658 Remote Similarity NPC55068
0.5658 Remote Similarity NPC477707
0.5657 Remote Similarity NPC72401
0.5657 Remote Similarity NPC325339
0.5652 Remote Similarity NPC262968
0.5634 Remote Similarity NPC322461
0.5634 Remote Similarity NPC2801
0.5634 Remote Similarity NPC87394
0.5634 Remote Similarity NPC137538
0.5625 Remote Similarity NPC291186
0.5625 Remote Similarity NPC471257
0.5625 Remote Similarity NPC167986
0.5625 Remote Similarity NPC3604
0.5616 Remote Similarity NPC190385
0.5616 Remote Similarity NPC11433
0.5616 Remote Similarity NPC245346
0.5616 Remote Similarity NPC302003
0.5612 Remote Similarity NPC239768
0.5612 Remote Similarity NPC128698
0.561 Remote Similarity NPC26932
0.5604 Remote Similarity NPC472614
0.56 Remote Similarity NPC251042
0.56 Remote Similarity NPC243532
0.56 Remote Similarity NPC302188
0.56 Remote Similarity NPC235242
0.56 Remote Similarity NPC174447
0.56 Remote Similarity NPC122521

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC314221 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
0.7344 Intermediate Similarity NPD8971 Approved
0.7286 Intermediate Similarity NPD9201 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD9016 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD9044 Approved
0.6835 Remote Similarity NPD3732 Approved
0.6593 Remote Similarity NPD9566 Approved
0.6562 Remote Similarity NPD3173 Approved
0.6557 Remote Similarity NPD9019 Approved
0.6406 Remote Similarity NPD8809 Approved
0.6406 Remote Similarity NPD8808 Approved
0.6386 Remote Similarity NPD857 Phase 3
0.6308 Remote Similarity NPD9017 Approved
0.6308 Remote Similarity NPD9018 Approved
0.6203 Remote Similarity NPD9109 Discontinued
0.6176 Remote Similarity NPD3172 Approved
0.6094 Remote Similarity NPD4222 Approved
0.6094 Remote Similarity NPD3174 Discontinued
0.6087 Remote Similarity NPD3194 Approved
0.6087 Remote Similarity NPD3196 Approved
0.6087 Remote Similarity NPD3195 Phase 2
0.6087 Remote Similarity NPD4266 Approved
0.6056 Remote Similarity NPD9439 Approved
0.6056 Remote Similarity NPD9438 Approved
0.6053 Remote Similarity NPD9421 Phase 1
0.6 Remote Similarity NPD9454 Approved
0.5974 Remote Similarity NPD9137 Approved
0.597 Remote Similarity NPD8872 Phase 3
0.597 Remote Similarity NPD8871 Approved
0.5946 Remote Similarity NPD9676 Phase 3
0.5918 Remote Similarity NPD2258 Approved
0.5918 Remote Similarity NPD2259 Approved
0.5909 Remote Similarity NPD622 Approved
0.587 Remote Similarity NPD1749 Approved
0.5846 Remote Similarity NPD39 Approved
0.5833 Remote Similarity NPD253 Approved
0.5797 Remote Similarity NPD8785 Approved
0.5797 Remote Similarity NPD8851 Phase 1
0.5781 Remote Similarity NPD8798 Approved
0.5775 Remote Similarity NPD8981 Clinical (unspecified phase)
0.5775 Remote Similarity NPD8980 Approved
0.5775 Remote Similarity NPD8979 Approved
0.5769 Remote Similarity NPD9451 Clinical (unspecified phase)
0.5732 Remote Similarity NPD632 Discontinued
0.5679 Remote Similarity NPD1825 Clinical (unspecified phase)
0.5658 Remote Similarity NPD3210 Clinical (unspecified phase)
0.5652 Remote Similarity NPD29 Approved
0.5652 Remote Similarity NPD28 Approved
0.5625 Remote Similarity NPD8805 Approved
0.5625 Remote Similarity NPD8804 Approved
0.5616 Remote Similarity NPD9023 Clinical (unspecified phase)
0.5616 Remote Similarity NPD8865 Approved
0.5616 Remote Similarity NPD9433 Approved
0.561 Remote Similarity NPD9217 Clinical (unspecified phase)
0.5607 Remote Similarity NPD747 Discontinued
0.56 Remote Similarity NPD9656 Approved

Structure

External Identifiers

PubChem CID   204298
ChEMBL   CHEMBL1965663
ZINC  

Physicochemical Properties

Molecular Weight:  167.09
ALogP:  0.0392
MLogP:  2.12
XLogP:  -1.227
# Rotatable Bonds:  5
Polar Surface Area:  63.32
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  12

Download Data

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General Info & Identifiers & Properties  
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Biological Activities  
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