Natural Product: NPC472710

Natural Product ID:  NPC472710
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C27H36O11
Standard InCHIKey:  DAPCPLQFHONFRT-LTSUAKQISA-N
Standard InCHI:  InChI=1S/C27H36O11/c1-13-21(29)23(31)24(32)27(37-13)36-12-17-16-8-14(6-5-7-28)9-20(35-4)26(16)38-25(17)15-10-18(33-2)22(30)19(11-15)34-3/h8-11,13,17,21,23-25,27-32H,5-7,12H2,1-4H3/t13-,17+,21-,23+,24+,25-,27+/m0/s1
Canonical SMILES:  OCCCc1cc2[C@@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@@H](Oc2c(c1)OC)c1cc(OC)c(c(c1)OC)O
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
NPO26327 Chaenomeles sinensis Species Rosaceae Eukaryota Twigs PMID[25894905]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT76 Cell Line C6 Rattus norvegicus Activity = 106.85 % 15711537
NPT2 Others Unspecified Activity = 104.1 % 22365879
NPT146 Cell Line SK-OV-3 Homo sapiens IC50 > 10000 nM 19015349
NPT148 Cell Line HCT-15 Homo sapiens IC50 > 10000 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens IC50 > 10000 nM 26351042
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM Open TG-GATES in vivo data: Hematology

  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 NPC472710 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 NPC472709
0.972 High Similarity NPC270751
0.965 High Similarity NPC114505
0.965 High Similarity NPC15956
0.965 High Similarity NPC224674
0.965 High Similarity NPC31325
0.965 High Similarity NPC213074
0.965 High Similarity NPC39657
0.965 High Similarity NPC193473
0.965 High Similarity NPC275284
0.9583 High Similarity NPC130449
0.9583 High Similarity NPC248132
0.9577 High Similarity NPC472712
0.9577 High Similarity NPC473046
0.9577 High Similarity NPC187774
0.9577 High Similarity NPC472713
0.9577 High Similarity NPC118385
0.9517 High Similarity NPC55158
0.9517 High Similarity NPC286235
0.9517 High Similarity NPC51328
0.951 High Similarity NPC476301
0.951 High Similarity NPC475096
0.951 High Similarity NPC43508
0.9456 High Similarity NPC302610
0.9452 High Similarity NPC98624
0.9444 High Similarity NPC99515
0.9444 High Similarity NPC190714
0.9441 High Similarity NPC79429
0.9441 High Similarity NPC217635
0.9441 High Similarity NPC471667
0.9437 High Similarity NPC472714
0.9437 High Similarity NPC5262
0.9379 High Similarity NPC227902
0.9375 High Similarity NPC307466
0.9375 High Similarity NPC161700
0.9375 High Similarity NPC277867
0.9371 High Similarity NPC470950
0.9371 High Similarity NPC185307
0.932 High Similarity NPC225815
0.932 High Similarity NPC9933
0.932 High Similarity NPC185955
0.932 High Similarity NPC145979
0.932 High Similarity NPC469707
0.932 High Similarity NPC469706
0.932 High Similarity NPC182368
0.932 High Similarity NPC260781
0.932 High Similarity NPC214326
0.932 High Similarity NPC218041
0.9315 High Similarity NPC175976
0.9315 High Similarity NPC71726
0.931 High Similarity NPC260397
0.931 High Similarity NPC125755
0.9306 High Similarity NPC63879
0.9306 High Similarity NPC25292
0.9306 High Similarity NPC470235
0.9306 High Similarity NPC473045
0.9306 High Similarity NPC129417
0.9306 High Similarity NPC283995
0.9301 High Similarity NPC475084
0.9301 High Similarity NPC189115
0.9301 High Similarity NPC476356
0.9301 High Similarity NPC253878
0.9301 High Similarity NPC469559
0.9241 High Similarity NPC22150
0.9241 High Similarity NPC279298
0.9241 High Similarity NPC38041
0.9241 High Similarity NPC180953
0.9236 High Similarity NPC81638
0.9236 High Similarity NPC85264
0.9236 High Similarity NPC102044
0.9236 High Similarity NPC47633
0.9236 High Similarity NPC37793
0.9236 High Similarity NPC46092
0.9236 High Similarity NPC473044
0.9231 High Similarity NPC263261
0.9231 High Similarity NPC471414
0.9231 High Similarity NPC469661
0.9231 High Similarity NPC472711
0.9231 High Similarity NPC87725
0.92 High Similarity NPC159922
0.9195 High Similarity NPC21902
0.9184 High Similarity NPC166584
0.9184 High Similarity NPC301961
0.9178 High Similarity NPC112861
0.9178 High Similarity NPC226540
0.9172 High Similarity NPC280092
0.9172 High Similarity NPC168579
0.9172 High Similarity NPC93323
0.9172 High Similarity NPC12641
0.9172 High Similarity NPC469313
0.9172 High Similarity NPC45257
0.9172 High Similarity NPC76176
0.9172 High Similarity NPC138227
0.9167 High Similarity NPC41782
0.9161 High Similarity NPC184797
0.9161 High Similarity NPC309124
0.9155 High Similarity NPC474039
0.9122 High Similarity NPC240521
0.9122 High Similarity NPC55715
0.9122 High Similarity NPC35877
0.9122 High Similarity NPC95392
0.9116 High Similarity NPC473480
0.9116 High Similarity NPC15538
0.9116 High Similarity NPC101376
0.911 High Similarity NPC18979
0.911 High Similarity NPC181615
0.9103 High Similarity NPC252169
0.9103 High Similarity NPC477898
0.9097 High Similarity NPC247291
0.9097 High Similarity NPC311530
0.9091 High Similarity NPC232164
0.9091 High Similarity NPC260741
0.9091 High Similarity NPC473739
0.9091 High Similarity NPC292487
0.9091 High Similarity NPC212770
0.9091 High Similarity NPC70682
0.9091 High Similarity NPC98777
0.9091 High Similarity NPC236306
0.9085 High Similarity NPC241600
0.9085 High Similarity NPC173726
0.9085 High Similarity NPC470802
0.9079 High Similarity NPC228357
0.9067 High Similarity NPC59692
0.906 High Similarity NPC238140
0.9054 High Similarity NPC280945
0.9048 High Similarity NPC317053
0.9048 High Similarity NPC324492
0.9041 High Similarity NPC164183
0.9041 High Similarity NPC84181
0.9034 High Similarity NPC246947
0.9034 High Similarity NPC107161
0.9028 High Similarity NPC226547
0.9028 High Similarity NPC177868
0.9028 High Similarity NPC259519
0.9021 High Similarity NPC470413
0.9021 High Similarity NPC138738
0.9021 High Similarity NPC65530
0.9021 High Similarity NPC59324
0.9021 High Similarity NPC477938
0.9014 High Similarity NPC260898
0.9014 High Similarity NPC236522
0.9014 High Similarity NPC47398
0.9014 High Similarity NPC234333
0.9007 High Similarity NPC78809
0.9 High Similarity NPC473621
0.8993 High Similarity NPC44452
0.8986 High Similarity NPC320671
0.8986 High Similarity NPC21776
0.8986 High Similarity NPC327412
0.8986 High Similarity NPC328567
0.8986 High Similarity NPC320970
0.8986 High Similarity NPC16269
0.898 High Similarity NPC178014
0.898 High Similarity NPC110763
0.898 High Similarity NPC166506
0.898 High Similarity NPC197352
0.898 High Similarity NPC42716
0.898 High Similarity NPC189239
0.898 High Similarity NPC11422
0.898 High Similarity NPC474749
0.8973 High Similarity NPC185071
0.8973 High Similarity NPC12728
0.8966 High Similarity NPC35216
0.8966 High Similarity NPC471389
0.8966 High Similarity NPC108674
0.8966 High Similarity NPC210192
0.8961 High Similarity NPC185231
0.8961 High Similarity NPC478269
0.8958 High Similarity NPC6369
0.8958 High Similarity NPC30951
0.8951 High Similarity NPC52277
0.8951 High Similarity NPC242028
0.8951 High Similarity NPC263367
0.8951 High Similarity NPC10737
0.8951 High Similarity NPC248727
0.8951 High Similarity NPC25695
0.8951 High Similarity NPC162659
0.8951 High Similarity NPC172818
0.8951 High Similarity NPC203230
0.8951 High Similarity NPC29799
0.8951 High Similarity NPC209985
0.8951 High Similarity NPC16435
0.8951 High Similarity NPC265433
0.8951 High Similarity NPC477939
0.8951 High Similarity NPC156502
0.8951 High Similarity NPC199459
0.8951 High Similarity NPC270456
0.8951 High Similarity NPC306441
0.8951 High Similarity NPC177035
0.8951 High Similarity NPC54743
0.8951 High Similarity NPC177160
0.8944 High Similarity NPC48863
0.8944 High Similarity NPC326095
0.8944 High Similarity NPC107478
0.8944 High Similarity NPC13745
0.8944 High Similarity NPC244983
0.8944 High Similarity NPC251981
0.894 High Similarity NPC134911
0.894 High Similarity NPC322899
0.894 High Similarity NPC46283

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472710 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
0.8671 High Similarity NPD1613 Approved
0.8671 High Similarity NPD1612 Clinical (unspecified phase)
0.8581 High Similarity NPD6674 Discontinued
0.8571 High Similarity NPD7228 Approved
0.8481 Intermediate Similarity NPD6234 Discontinued
0.8462 Intermediate Similarity NPD3027 Phase 3
0.8451 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.8397 Intermediate Similarity NPD37 Approved
0.8392 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.8377 Intermediate Similarity NPD1653 Approved
0.8354 Intermediate Similarity NPD4967 Phase 2
0.8354 Intermediate Similarity NPD4966 Approved
0.8354 Intermediate Similarity NPD4965 Approved
0.8242 Intermediate Similarity NPD7074 Phase 3
0.8232 Intermediate Similarity NPD3818 Discontinued
0.8182 Intermediate Similarity NPD7054 Approved
0.8151 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.8148 Intermediate Similarity NPD7199 Phase 2
0.8133 Intermediate Similarity NPD7472 Approved
0.8036 Intermediate Similarity NPD7240 Approved
0.8014 Intermediate Similarity NPD4908 Phase 1
0.7961 Intermediate Similarity NPD7266 Discontinued
0.7939 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7929 Intermediate Similarity NPD6559 Discontinued
0.7929 Intermediate Similarity NPD7251 Discontinued
0.7905 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7902 Intermediate Similarity NPD1091 Approved
0.7902 Intermediate Similarity NPD1610 Phase 2
0.7888 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7882 Intermediate Similarity NPD7808 Phase 3
0.787 Intermediate Similarity NPD6797 Phase 2
0.7826 Intermediate Similarity NPD1934 Approved
0.7823 Intermediate Similarity NPD2861 Phase 2
0.7791 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD3705 Approved
0.7751 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7744 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7718 Intermediate Similarity NPD4625 Phase 3
0.7707 Intermediate Similarity NPD5058 Phase 3
0.7679 Intermediate Similarity NPD6166 Phase 2
0.7679 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7679 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7671 Intermediate Similarity NPD4749 Approved
0.7669 Intermediate Similarity NPD8455 Phase 2
0.7667 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7628 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7566 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7566 Intermediate Similarity NPD3620 Phase 2
0.7566 Intermediate Similarity NPD4060 Phase 1
0.7545 Intermediate Similarity NPD5494 Approved
0.7544 Intermediate Similarity NPD5844 Phase 1
0.7543 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.753 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1548 Phase 1
0.75 Intermediate Similarity NPD7680 Approved
0.7486 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.747 Intermediate Similarity NPD3882 Suspended
0.7467 Intermediate Similarity NPD3018 Phase 2
0.7455 Intermediate Similarity NPD2801 Approved
0.7448 Intermediate Similarity NPD1357 Approved
0.7425 Intermediate Similarity NPD7075 Discontinued
0.7414 Intermediate Similarity NPD7685 Pre-registration
0.741 Intermediate Similarity NPD6374 Clinical (unspecified phase)
0.7403 Intermediate Similarity NPD5124 Phase 1
0.7403 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD8651 Approved
0.7378 Intermediate Similarity NPD4380 Phase 2
0.7372 Intermediate Similarity NPD5588 Approved
0.736 Intermediate Similarity NPD6842 Approved
0.736 Intermediate Similarity NPD6843 Phase 3
0.736 Intermediate Similarity NPD6841 Approved
0.7356 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD1465 Phase 2
0.7329 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7326 Intermediate Similarity NPD7473 Discontinued
0.7317 Intermediate Similarity NPD6055 Clinical (unspecified phase)
0.7315 Intermediate Similarity NPD2983 Phase 2
0.7315 Intermediate Similarity NPD2982 Phase 2
0.7308 Intermediate Similarity NPD4536 Approved
0.7308 Intermediate Similarity NPD4538 Approved
0.7308 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD3817 Phase 2
0.7301 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD5125 Phase 3
0.7279 Intermediate Similarity NPD5126 Approved
0.7278 Intermediate Similarity NPD5763 Approved
0.7278 Intermediate Similarity NPD5762 Approved
0.7273 Intermediate Similarity NPD5283 Phase 1
0.7251 Intermediate Similarity NPD6232 Discontinued
0.725 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7248 Intermediate Similarity NPD2981 Phase 2
0.7246 Intermediate Similarity NPD2978 Approved
0.7246 Intermediate Similarity NPD2977 Approved
0.7246 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD7819 Suspended
0.7232 Intermediate Similarity NPD8313 Approved
0.7232 Intermediate Similarity NPD8312 Approved
0.7229 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD1511 Approved
0.7215 Intermediate Similarity NPD6099 Approved
0.7215 Intermediate Similarity NPD6100 Approved
0.7208 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD7097 Phase 1
0.7188 Intermediate Similarity NPD1652 Phase 2
0.7179 Intermediate Similarity NPD6355 Discontinued
0.7179 Intermediate Similarity NPD5735 Approved
0.7172 Intermediate Similarity NPD7157 Approved
0.7168 Intermediate Similarity NPD27 Approved
0.7168 Intermediate Similarity NPD2489 Approved
0.7167 Intermediate Similarity NPD7906 Approved
0.7152 Intermediate Similarity NPD5960 Phase 3
0.7152 Intermediate Similarity NPD4108 Discontinued
0.7152 Intermediate Similarity NPD6696 Suspended
0.7151 Intermediate Similarity NPD7229 Phase 3
0.7151 Intermediate Similarity NPD3787 Discontinued
0.7143 Intermediate Similarity NPD6331 Phase 2
0.7135 Intermediate Similarity NPD7313 Approved
0.7135 Intermediate Similarity NPD7310 Approved
0.7135 Intermediate Similarity NPD7312 Approved
0.7135 Intermediate Similarity NPD7311 Approved
0.7134 Intermediate Similarity NPD1512 Approved
0.7133 Intermediate Similarity NPD228 Approved
0.7111 Intermediate Similarity NPD4663 Approved
0.711 Intermediate Similarity NPD2969 Approved
0.711 Intermediate Similarity NPD2970 Approved
0.7095 Intermediate Similarity NPD7309 Approved
0.7093 Intermediate Similarity NPD6959 Discontinued
0.7093 Intermediate Similarity NPD8127 Discontinued
0.7086 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD6801 Discontinued
0.7083 Intermediate Similarity NPD3382 Approved
0.7083 Intermediate Similarity NPD7843 Approved
0.7083 Intermediate Similarity NPD3384 Approved
0.7083 Intermediate Similarity NPD3383 Approved
0.7081 Intermediate Similarity NPD5177 Phase 3
0.7079 Intermediate Similarity NPD7549 Discontinued
0.7073 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD7447 Phase 1
0.7073 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD1375 Discontinued
0.7063 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD6671 Approved
0.7052 Intermediate Similarity NPD3051 Approved
0.7049 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD4578 Approved
0.7039 Intermediate Similarity NPD4577 Approved
0.7037 Intermediate Similarity NPD3892 Phase 2
0.7037 Intermediate Similarity NPD7466 Approved
0.7033 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD2424 Discontinued
0.7012 Intermediate Similarity NPD7212 Phase 2
0.7012 Intermediate Similarity NPD7213 Phase 3
0.7006 Intermediate Similarity NPD1558 Phase 1
0.7006 Intermediate Similarity NPD4005 Discontinued
0.7 Intermediate Similarity NPD8053 Approved
0.7 Intermediate Similarity NPD8054 Approved
0.6994 Remote Similarity NPD5307 Clinical (unspecified phase)
0.6993 Remote Similarity NPD3021 Approved
0.6993 Remote Similarity NPD3022 Approved
0.6989 Remote Similarity NPD3751 Discontinued
0.6974 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6964 Remote Similarity NPD4675 Approved
0.6964 Remote Similarity NPD4678 Approved
0.6959 Remote Similarity NPD7768 Phase 2
0.6957 Remote Similarity NPD6002 Phase 3
0.6957 Remote Similarity NPD3540 Phase 1
0.6957 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6957 Remote Similarity NPD6004 Phase 3
0.6957 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6957 Remote Similarity NPD6005 Phase 3
0.6957 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6957 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6954 Remote Similarity NPD422 Phase 1
0.6954 Remote Similarity NPD6071 Discontinued
0.6937 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6937 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6933 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6933 Remote Similarity NPD4110 Phase 3
0.6928 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6923 Remote Similarity NPD7411 Suspended
0.6923 Remote Similarity NPD2684 Approved
0.6923 Remote Similarity NPD7095 Approved
0.6918 Remote Similarity NPD6653 Approved
0.6914 Remote Similarity NPD1549 Phase 2
0.6901 Remote Similarity NPD5402 Approved
0.6901 Remote Similarity NPD2560 Approved
0.6901 Remote Similarity NPD2563 Approved
0.6899 Remote Similarity NPD4140 Approved
0.6894 Remote Similarity NPD3539 Phase 1
0.689 Remote Similarity NPD2677 Approved
0.689 Remote Similarity NPD5084 Clinical (unspecified phase)
0.689 Remote Similarity NPD6190 Approved
0.6879 Remote Similarity NPD6798 Discontinued
0.6875 Remote Similarity NPD4978 Clinical (unspecified phase)
0.6871 Remote Similarity NPD4237 Approved
0.6871 Remote Similarity NPD4236 Phase 3
0.6867 Remote Similarity NPD4160 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581696
ZINC  

Physicochemical Properties

Molecular Weight:  536.23
ALogP:  -3.4962
MLogP:  3.22
XLogP:  0.662
# Rotatable Bonds:  19
Polar Surface Area:  156.53
# H-Bond Aceptor:  6
# H-Bond Donor:  5
# Rings:  4
# Heavy Atoms:  38

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs