Natural Product: NPC216137

Natural Product ID:  NPC216137
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C25H34O12
Standard InCHIKey:  YLPWIVXPAOTLTE-MDUHTVMBSA-N
Standard InCHI:  InChI=1S/C25H34O12/c1-11-9-17(33-13(3)27)20(34-14(4)28)24(10-32-12(2)26)22(36-16(6)30)19(31)18-21(35-15(5)29)25(11,24)37-23(18,7)8/h11,17-18,20-22H,9-10H2,1-8H3/t11-,17+,18-,20+,21-,22-,24+,25-/m1/s1
Canonical SMILES:  CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)C[C@H]([C@@]32OC([C@H](C(=O)[C@H]1OC(=O)C)[C@H]3OC(=O)C)(C)C)C
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
NPO33107 zinowiewia costaricensis Species Celastraceae Eukaryota PMID[15974580]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT886 Cell Line NIH3T3 Mus musculus Ki = 9826 nM 24033131
NPT2 Others Unspecified Activity = 94.8 % 26317881
NPT80 Cell Line Raji Homo sapiens Activity = 60 % 20337496
NPT2 Others Unspecified Activity = 3.1 % PubChem BioAssay data set
NPT2 Others Unspecified Activity = 31.7 % 19738013
NPT2 Others Unspecified Activity = 72 % 21036050
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens Ki = 9830 nM 24547740
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens Ki = 9772.37 nM 19451299

  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 NPC216137 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
0.9412 High Similarity NPC477441
0.8989 High Similarity NPC477433
0.8989 High Similarity NPC477442
0.8989 High Similarity NPC477444
0.8876 High Similarity NPC477440
0.8876 High Similarity NPC477443
0.8791 High Similarity NPC474379
0.8736 High Similarity NPC65133
0.8427 Intermediate Similarity NPC477445
0.8352 Intermediate Similarity NPC471221
0.8333 Intermediate Similarity NPC476717
0.8315 Intermediate Similarity NPC477434
0.8298 Intermediate Similarity NPC477495
0.8276 Intermediate Similarity NPC125366
0.8276 Intermediate Similarity NPC134227
0.8229 Intermediate Similarity NPC266417
0.8211 Intermediate Similarity NPC62407
0.8211 Intermediate Similarity NPC287354
0.8202 Intermediate Similarity NPC476721
0.8182 Intermediate Similarity NPC329490
0.8182 Intermediate Similarity NPC328639
0.8155 Intermediate Similarity NPC157476
0.8152 Intermediate Similarity NPC221993
0.8152 Intermediate Similarity NPC476435
0.8144 Intermediate Similarity NPC253995
0.8081 Intermediate Similarity NPC471254
0.8 Intermediate Similarity NPC55508
0.798 Intermediate Similarity NPC298266
0.798 Intermediate Similarity NPC259654
0.7979 Intermediate Similarity NPC470114
0.7978 Intermediate Similarity NPC470154
0.7938 Intermediate Similarity NPC163685
0.7938 Intermediate Similarity NPC477264
0.7938 Intermediate Similarity NPC235109
0.7935 Intermediate Similarity NPC474215
0.7935 Intermediate Similarity NPC475729
0.7931 Intermediate Similarity NPC143250
0.7917 Intermediate Similarity NPC309127
0.7917 Intermediate Similarity NPC247877
0.7912 Intermediate Similarity NPC475689
0.7889 Intermediate Similarity NPC477447
0.7889 Intermediate Similarity NPC477446
0.7889 Intermediate Similarity NPC470155
0.7885 Intermediate Similarity NPC100908
0.7882 Intermediate Similarity NPC474755
0.7882 Intermediate Similarity NPC109510
0.7872 Intermediate Similarity NPC67653
0.7872 Intermediate Similarity NPC471459
0.7864 Intermediate Similarity NPC208461
0.7864 Intermediate Similarity NPC289702
0.785 Intermediate Similarity NPC190185
0.785 Intermediate Similarity NPC16081
0.785 Intermediate Similarity NPC213084
0.785 Intermediate Similarity NPC475490
0.785 Intermediate Similarity NPC173686
0.7835 Intermediate Similarity NPC82633
0.7835 Intermediate Similarity NPC17336
0.783 Intermediate Similarity NPC94509
0.7826 Intermediate Similarity NPC473350
0.7822 Intermediate Similarity NPC471253
0.7822 Intermediate Similarity NPC473406
0.7802 Intermediate Similarity NPC15091
0.7778 Intermediate Similarity NPC146432
0.7778 Intermediate Similarity NPC470778
0.7778 Intermediate Similarity NPC470156
0.7766 Intermediate Similarity NPC476379
0.7766 Intermediate Similarity NPC477614
0.7766 Intermediate Similarity NPC226491
0.7757 Intermediate Similarity NPC470116
0.7757 Intermediate Similarity NPC299849
0.7757 Intermediate Similarity NPC323821
0.7757 Intermediate Similarity NPC143268
0.7757 Intermediate Similarity NPC45218
0.7757 Intermediate Similarity NPC470115
0.7757 Intermediate Similarity NPC268238
0.7755 Intermediate Similarity NPC116683
0.7755 Intermediate Similarity NPC475765
0.7745 Intermediate Similarity NPC88469
0.7742 Intermediate Similarity NPC83242
0.7723 Intermediate Similarity NPC470172
0.7717 Intermediate Similarity NPC181871
0.7717 Intermediate Similarity NPC9060
0.7685 Intermediate Similarity NPC89929
0.7684 Intermediate Similarity NPC61688
0.7677 Intermediate Similarity NPC470632
0.7677 Intermediate Similarity NPC74466
0.767 Intermediate Similarity NPC200957
0.767 Intermediate Similarity NPC138908
0.7664 Intermediate Similarity NPC33360
0.766 Intermediate Similarity NPC470920
0.7653 Intermediate Similarity NPC217329
0.7634 Intermediate Similarity NPC474572
0.7634 Intermediate Similarity NPC477205
0.7629 Intermediate Similarity NPC476189
0.7619 Intermediate Similarity NPC474242
0.7615 Intermediate Similarity NPC474654
0.7615 Intermediate Similarity NPC122033
0.7615 Intermediate Similarity NPC470854
0.7615 Intermediate Similarity NPC97908
0.7615 Intermediate Similarity NPC287343
0.7604 Intermediate Similarity NPC472146
0.7604 Intermediate Similarity NPC185529
0.76 Intermediate Similarity NPC472144
0.7596 Intermediate Similarity NPC166993
0.7596 Intermediate Similarity NPC201908
0.7596 Intermediate Similarity NPC176949
0.7593 Intermediate Similarity NPC473798
0.7593 Intermediate Similarity NPC477465
0.7582 Intermediate Similarity NPC475743
0.7579 Intermediate Similarity NPC236459
0.7576 Intermediate Similarity NPC475785
0.7553 Intermediate Similarity NPC228593
0.7553 Intermediate Similarity NPC235196
0.7553 Intermediate Similarity NPC243746
0.7553 Intermediate Similarity NPC474008
0.7551 Intermediate Similarity NPC470424
0.7545 Intermediate Similarity NPC17772
0.7528 Intermediate Similarity NPC307865
0.7528 Intermediate Similarity NPC471151
0.7527 Intermediate Similarity NPC473299
0.7527 Intermediate Similarity NPC219535
0.7527 Intermediate Similarity NPC237938
0.7525 Intermediate Similarity NPC477656
0.7524 Intermediate Similarity NPC273155
0.7523 Intermediate Similarity NPC251236
0.7523 Intermediate Similarity NPC96312
0.7523 Intermediate Similarity NPC328374
0.7523 Intermediate Similarity NPC40632
0.7523 Intermediate Similarity NPC477509
0.75 Intermediate Similarity NPC472145
0.75 Intermediate Similarity NPC470779
0.75 Intermediate Similarity NPC13494
0.75 Intermediate Similarity NPC477284
0.75 Intermediate Similarity NPC198539
0.75 Intermediate Similarity NPC97002
0.75 Intermediate Similarity NPC200580
0.7477 Intermediate Similarity NPC470777
0.7476 Intermediate Similarity NPC99510
0.7476 Intermediate Similarity NPC122811
0.7474 Intermediate Similarity NPC263802
0.7474 Intermediate Similarity NPC239938
0.7455 Intermediate Similarity NPC470775
0.7455 Intermediate Similarity NPC176513
0.7453 Intermediate Similarity NPC204652
0.7453 Intermediate Similarity NPC16657
0.7451 Intermediate Similarity NPC98225
0.7449 Intermediate Similarity NPC472148
0.7449 Intermediate Similarity NPC228700
0.7449 Intermediate Similarity NPC472147
0.7447 Intermediate Similarity NPC476715
0.7429 Intermediate Similarity NPC203974
0.7426 Intermediate Similarity NPC17183
0.7426 Intermediate Similarity NPC474724
0.7423 Intermediate Similarity NPC88337
0.7423 Intermediate Similarity NPC475211
0.7419 Intermediate Similarity NPC227170
0.7416 Intermediate Similarity NPC474020
0.7416 Intermediate Similarity NPC471046
0.7404 Intermediate Similarity NPC65523
0.7404 Intermediate Similarity NPC470167
0.7404 Intermediate Similarity NPC301787
0.7404 Intermediate Similarity NPC473701
0.7404 Intermediate Similarity NPC473526
0.7404 Intermediate Similarity NPC327093
0.74 Intermediate Similarity NPC193785
0.74 Intermediate Similarity NPC476728
0.7396 Intermediate Similarity NPC473319
0.7396 Intermediate Similarity NPC131104
0.7396 Intermediate Similarity NPC3032
0.7391 Intermediate Similarity NPC71541
0.7391 Intermediate Similarity NPC211049
0.7391 Intermediate Similarity NPC116320
0.7391 Intermediate Similarity NPC119922
0.7387 Intermediate Similarity NPC240509
0.7387 Intermediate Similarity NPC204552
0.7387 Intermediate Similarity NPC297179
0.7387 Intermediate Similarity NPC470776
0.7387 Intermediate Similarity NPC188667
0.7383 Intermediate Similarity NPC470622
0.7379 Intermediate Similarity NPC275990
0.7374 Intermediate Similarity NPC217567
0.7374 Intermediate Similarity NPC76136
0.7374 Intermediate Similarity NPC329713
0.7368 Intermediate Similarity NPC91693
0.7368 Intermediate Similarity NPC120395
0.7368 Intermediate Similarity NPC18945
0.7368 Intermediate Similarity NPC105926
0.7368 Intermediate Similarity NPC265557
0.7368 Intermediate Similarity NPC248216
0.7364 Intermediate Similarity NPC207217
0.7364 Intermediate Similarity NPC474734
0.7363 Intermediate Similarity NPC275243
0.7363 Intermediate Similarity NPC474754
0.7358 Intermediate Similarity NPC231278
0.7358 Intermediate Similarity NPC316930
0.7358 Intermediate Similarity NPC153587
0.7358 Intermediate Similarity NPC218123
0.7358 Intermediate Similarity NPC112895
0.7353 Intermediate Similarity NPC477655
0.7347 Intermediate Similarity NPC165180

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC216137 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
0.798 Intermediate Similarity NPD1700 Approved
0.7864 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD6921 Approved
0.6944 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6842 Remote Similarity NPD8295 Clinical (unspecified phase)
0.681 Remote Similarity NPD6319 Approved
0.6757 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6723 Remote Similarity NPD7492 Approved
0.6702 Remote Similarity NPD6115 Approved
0.6702 Remote Similarity NPD6118 Approved
0.6702 Remote Similarity NPD6114 Approved
0.6702 Remote Similarity NPD6697 Approved
0.6667 Remote Similarity NPD6372 Approved
0.6667 Remote Similarity NPD6616 Approved
0.6667 Remote Similarity NPD1780 Approved
0.6667 Remote Similarity NPD1779 Approved
0.6667 Remote Similarity NPD6373 Approved
0.6667 Remote Similarity NPD6059 Approved
0.6667 Remote Similarity NPD6054 Approved
0.6639 Remote Similarity NPD8328 Phase 3
0.6637 Remote Similarity NPD8297 Approved
0.6612 Remote Similarity NPD7078 Approved
0.6612 Remote Similarity NPD8293 Discontinued
0.6606 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6596 Remote Similarity NPD6116 Phase 1
0.6593 Remote Similarity NPD5777 Approved
0.6559 Remote Similarity NPD3703 Phase 2
0.6557 Remote Similarity NPD7736 Approved
0.6555 Remote Similarity NPD6370 Approved
0.6549 Remote Similarity NPD6650 Approved
0.6549 Remote Similarity NPD6649 Approved
0.6545 Remote Similarity NPD5739 Approved
0.6545 Remote Similarity NPD6675 Approved
0.6545 Remote Similarity NPD6008 Approved
0.6545 Remote Similarity NPD6402 Approved
0.6545 Remote Similarity NPD7128 Approved
0.6518 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6518 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6489 Remote Similarity NPD6117 Approved
0.6471 Remote Similarity NPD6016 Approved
0.6471 Remote Similarity NPD6015 Approved
0.6444 Remote Similarity NPD229 Approved
0.6429 Remote Similarity NPD6899 Approved
0.6429 Remote Similarity NPD7320 Approved
0.6429 Remote Similarity NPD6881 Approved
0.6417 Remote Similarity NPD5988 Approved
0.6348 Remote Similarity NPD6882 Approved
0.6339 Remote Similarity NPD5701 Approved
0.6339 Remote Similarity NPD5697 Approved
0.6316 Remote Similarity NPD7102 Approved
0.6316 Remote Similarity NPD7290 Approved
0.6316 Remote Similarity NPD6883 Approved
0.6306 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6306 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6293 Remote Similarity NPD4632 Approved
0.6277 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6271 Remote Similarity NPD6009 Approved
0.6261 Remote Similarity NPD8130 Phase 1
0.6261 Remote Similarity NPD6847 Approved
0.6261 Remote Similarity NPD6869 Approved
0.6261 Remote Similarity NPD6617 Approved
0.623 Remote Similarity NPD7604 Phase 2
0.6228 Remote Similarity NPD6012 Approved
0.6228 Remote Similarity NPD6013 Approved
0.6228 Remote Similarity NPD6014 Approved
0.6211 Remote Similarity NPD3702 Approved
0.62 Remote Similarity NPD3670 Clinical (unspecified phase)
0.62 Remote Similarity NPD3669 Approved
0.6198 Remote Similarity NPD5983 Phase 2
0.619 Remote Similarity NPD8034 Phase 2
0.619 Remote Similarity NPD8035 Phase 2
0.616 Remote Similarity NPD6033 Approved
0.614 Remote Similarity NPD6011 Approved
0.6129 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6129 Remote Similarity NPD6336 Discontinued
0.6126 Remote Similarity NPD8301 Approved
0.6126 Remote Similarity NPD8300 Approved
0.6121 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6111 Remote Similarity NPD7319 Approved
0.6111 Remote Similarity NPD9496 Clinical (unspecified phase)
0.6075 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6075 Remote Similarity NPD7900 Approved
0.6064 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6064 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6058 Remote Similarity NPD6672 Approved
0.6058 Remote Similarity NPD5737 Approved
0.6034 Remote Similarity NPD4634 Approved
0.6022 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6022 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6017 Remote Similarity NPD8133 Approved
0.5981 Remote Similarity NPD6399 Phase 3
0.5957 Remote Similarity NPD4789 Approved
0.5917 Remote Similarity NPD6274 Approved
0.5914 Remote Similarity NPD5360 Phase 3
0.5914 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5909 Remote Similarity NPD7902 Approved
0.5909 Remote Similarity NPD4755 Approved
0.5909 Remote Similarity NPD6084 Phase 2
0.5909 Remote Similarity NPD6083 Phase 2
0.5902 Remote Similarity NPD7100 Approved
0.5902 Remote Similarity NPD7101 Approved
0.5895 Remote Similarity NPD6081 Approved
0.5873 Remote Similarity NPD7507 Approved
0.5872 Remote Similarity NPD6356 Clinical (unspecified phase)
0.587 Remote Similarity NPD4224 Phase 2
0.5868 Remote Similarity NPD7115 Discovery
0.5865 Remote Similarity NPD6098 Approved
0.5859 Remote Similarity NPD4802 Phase 2
0.5859 Remote Similarity NPD4238 Approved
0.5856 Remote Similarity NPD5696 Approved
0.5856 Remote Similarity NPD4225 Approved
0.5849 Remote Similarity NPD6080 Approved
0.5849 Remote Similarity NPD6673 Approved
0.5849 Remote Similarity NPD6904 Approved
0.5841 Remote Similarity NPD8082 Approved
0.5841 Remote Similarity NPD8084 Approved
0.5841 Remote Similarity NPD8139 Approved
0.5841 Remote Similarity NPD8085 Approved
0.5841 Remote Similarity NPD8138 Approved
0.5841 Remote Similarity NPD8083 Approved
0.5841 Remote Similarity NPD8086 Approved
0.5824 Remote Similarity NPD371 Approved
0.582 Remote Similarity NPD6335 Approved
0.581 Remote Similarity NPD3573 Approved
0.5806 Remote Similarity NPD6908 Approved
0.5806 Remote Similarity NPD6909 Approved
0.5804 Remote Similarity NPD5285 Approved
0.5804 Remote Similarity NPD4700 Approved
0.5804 Remote Similarity NPD5286 Approved
0.5804 Remote Similarity NPD4696 Approved
0.5789 Remote Similarity NPD8276 Approved
0.5789 Remote Similarity NPD4245 Approved
0.5789 Remote Similarity NPD4244 Approved
0.5789 Remote Similarity NPD8275 Approved
0.578 Remote Similarity NPD7748 Approved
0.578 Remote Similarity NPD5282 Discontinued
0.5769 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5761 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5739 Remote Similarity NPD8081 Approved
0.5738 Remote Similarity NPD6317 Approved
0.5727 Remote Similarity NPD5695 Phase 3
0.5726 Remote Similarity NPD6686 Approved
0.5714 Remote Similarity NPD7638 Approved
0.5714 Remote Similarity NPD7146 Approved
0.5714 Remote Similarity NPD6684 Approved
0.5714 Remote Similarity NPD6409 Approved
0.5714 Remote Similarity NPD7521 Approved
0.5714 Remote Similarity NPD5330 Approved
0.5714 Remote Similarity NPD7334 Approved
0.5702 Remote Similarity NPD5224 Approved
0.5702 Remote Similarity NPD5225 Approved
0.5702 Remote Similarity NPD5211 Phase 2
0.5702 Remote Similarity NPD5226 Approved
0.5702 Remote Similarity NPD4633 Approved
0.5691 Remote Similarity NPD6313 Approved
0.5691 Remote Similarity NPD6314 Approved
0.569 Remote Similarity NPD4768 Approved
0.569 Remote Similarity NPD4767 Approved
0.569 Remote Similarity NPD8393 Approved
0.5688 Remote Similarity NPD8171 Discontinued
0.5684 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5684 Remote Similarity NPD3698 Phase 2
0.568 Remote Similarity NPD6291 Clinical (unspecified phase)
0.568 Remote Similarity NPD8515 Approved
0.568 Remote Similarity NPD8517 Approved
0.568 Remote Similarity NPD8516 Approved
0.568 Remote Similarity NPD8513 Phase 3
0.5676 Remote Similarity NPD4697 Phase 3
0.5664 Remote Similarity NPD7639 Approved
0.5664 Remote Similarity NPD7640 Approved
0.5656 Remote Similarity NPD6868 Approved
0.5656 Remote Similarity NPD6940 Discontinued
0.5652 Remote Similarity NPD5175 Approved
0.5652 Remote Similarity NPD5174 Approved
0.5645 Remote Similarity NPD7516 Approved
0.5641 Remote Similarity NPD6412 Phase 2
0.5641 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5625 Remote Similarity NPD2687 Approved
0.5625 Remote Similarity NPD2254 Approved
0.5625 Remote Similarity NPD2686 Approved
0.5619 Remote Similarity NPD1694 Approved
0.5614 Remote Similarity NPD5223 Approved
0.5607 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5607 Remote Similarity NPD6903 Approved
0.5603 Remote Similarity NPD5141 Approved

Structure

External Identifiers

PubChem CID   11203290
ChEMBL   CHEMBL373139
ZINC  

Physicochemical Properties

Molecular Weight:  526.21
ALogP:  -0.9369
MLogP:  2.89
XLogP:  1.231
# Rotatable Bonds:  19
Polar Surface Area:  157.8
# H-Bond Aceptor:  12
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  37

Download Data

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