Natural Product: NPC112780

Natural Product ID:  NPC112780
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C26H38O10
Standard InCHIKey:  ZMMCRUZQJGEEQT-VBWYYGPTSA-N
Standard InCHI:  InChI=1S/C26H38O10/c1-12-19(32)10-17-21(34-13(2)28)20-16(11-27)18(31)8-9-25(20,7)22(35-14(3)29)23(36-15(4)30)26(12,33)24(17,5)6/h12,17-18,21-23,27,31,33H,8-11H2,1-7H3/t12-,17+,18+,21-,22+,23+,25-,26+/m1/s1
Canonical SMILES:  OCC1=C2[C@H](OC(=O)C)[C@@H]3CC(=O)[C@H]([C@@](C3(C)C)([C@H]([C@@H]([C@@]2(CC[C@@H]1O)C)OC(=O)C)OC(=O)C)O)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
NPO33211 japanese yew Species NA NA PMID[9873389]
NPO24820 Taxus cuspidata Species Taxaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT137 Cell Line L1210 Mus musculus IC50 > 10 ug/ml 9873389
NPT2 Others Unspecified IC50 = 2.6 ug/ml 9873389

  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 NPC112780 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
0.9126 High Similarity NPC151393
0.8942 High Similarity NPC472439
0.8942 High Similarity NPC469916
0.8846 High Similarity NPC143609
0.875 High Similarity NPC111952
0.8738 High Similarity NPC99266
0.8738 High Similarity NPC159533
0.8738 High Similarity NPC8196
0.8641 High Similarity NPC137430
0.8641 High Similarity NPC295791
0.8611 High Similarity NPC269530
0.8544 High Similarity NPC97435
0.8515 High Similarity NPC129569
0.8476 Intermediate Similarity NPC258532
0.8476 Intermediate Similarity NPC146731
0.8476 Intermediate Similarity NPC296950
0.844 Intermediate Similarity NPC317687
0.8416 Intermediate Similarity NPC471786
0.8416 Intermediate Similarity NPC37603
0.8364 Intermediate Similarity NPC471204
0.8349 Intermediate Similarity NPC317107
0.8349 Intermediate Similarity NPC157476
0.8333 Intermediate Similarity NPC284194
0.8333 Intermediate Similarity NPC471765
0.8333 Intermediate Similarity NPC4021
0.8333 Intermediate Similarity NPC159456
0.8333 Intermediate Similarity NPC221801
0.8333 Intermediate Similarity NPC211810
0.8317 Intermediate Similarity NPC472416
0.8317 Intermediate Similarity NPC182826
0.8317 Intermediate Similarity NPC472360
0.8317 Intermediate Similarity NPC105375
0.8304 Intermediate Similarity NPC55296
0.8302 Intermediate Similarity NPC470104
0.8302 Intermediate Similarity NPC65523
0.8288 Intermediate Similarity NPC181145
0.8288 Intermediate Similarity NPC117712
0.8286 Intermediate Similarity NPC474709
0.8269 Intermediate Similarity NPC79303
0.8269 Intermediate Similarity NPC188968
0.8261 Intermediate Similarity NPC269642
0.8257 Intermediate Similarity NPC5103
0.8257 Intermediate Similarity NPC235014
0.8257 Intermediate Similarity NPC83005
0.8246 Intermediate Similarity NPC268530
0.8246 Intermediate Similarity NPC154491
0.8246 Intermediate Similarity NPC251226
0.823 Intermediate Similarity NPC251310
0.8224 Intermediate Similarity NPC470587
0.8224 Intermediate Similarity NPC123726
0.8224 Intermediate Similarity NPC284365
0.8218 Intermediate Similarity NPC99653
0.8208 Intermediate Similarity NPC69171
0.8208 Intermediate Similarity NPC474165
0.8205 Intermediate Similarity NPC181999
0.8198 Intermediate Similarity NPC311592
0.8198 Intermediate Similarity NPC469454
0.8198 Intermediate Similarity NPC75167
0.8198 Intermediate Similarity NPC469463
0.8198 Intermediate Similarity NPC469496
0.8198 Intermediate Similarity NPC25909
0.819 Intermediate Similarity NPC469789
0.819 Intermediate Similarity NPC67251
0.8174 Intermediate Similarity NPC46570
0.8165 Intermediate Similarity NPC42662
0.8165 Intermediate Similarity NPC273433
0.8158 Intermediate Similarity NPC77689
0.8158 Intermediate Similarity NPC473636
0.8158 Intermediate Similarity NPC230513
0.8148 Intermediate Similarity NPC230541
0.8148 Intermediate Similarity NPC187435
0.8148 Intermediate Similarity NPC67321
0.8142 Intermediate Similarity NPC134430
0.8142 Intermediate Similarity NPC476712
0.8142 Intermediate Similarity NPC476713
0.8142 Intermediate Similarity NPC469684
0.8142 Intermediate Similarity NPC470775
0.8142 Intermediate Similarity NPC176513
0.8142 Intermediate Similarity NPC473590
0.8131 Intermediate Similarity NPC475036
0.812 Intermediate Similarity NPC470922
0.812 Intermediate Similarity NPC476729
0.8119 Intermediate Similarity NPC124374
0.8113 Intermediate Similarity NPC80781
0.8113 Intermediate Similarity NPC183571
0.8108 Intermediate Similarity NPC476801
0.8108 Intermediate Similarity NPC174836
0.8108 Intermediate Similarity NPC472002
0.8103 Intermediate Similarity NPC23786
0.8103 Intermediate Similarity NPC107493
0.8103 Intermediate Similarity NPC470265
0.8095 Intermediate Similarity NPC474718
0.8095 Intermediate Similarity NPC476933
0.8095 Intermediate Similarity NPC271295
0.8095 Intermediate Similarity NPC198880
0.8087 Intermediate Similarity NPC48692
0.8087 Intermediate Similarity NPC475003
0.8081 Intermediate Similarity NPC471779
0.8077 Intermediate Similarity NPC473244
0.8077 Intermediate Similarity NPC474395
0.8077 Intermediate Similarity NPC254496
0.8077 Intermediate Similarity NPC285513
0.8073 Intermediate Similarity NPC322903
0.8073 Intermediate Similarity NPC476479
0.8073 Intermediate Similarity NPC94942
0.8073 Intermediate Similarity NPC37628
0.8073 Intermediate Similarity NPC94377
0.807 Intermediate Similarity NPC470776
0.8053 Intermediate Similarity NPC474734
0.8053 Intermediate Similarity NPC476710
0.8053 Intermediate Similarity NPC476711
0.8051 Intermediate Similarity NPC203702
0.8051 Intermediate Similarity NPC120994
0.8051 Intermediate Similarity NPC293112
0.8037 Intermediate Similarity NPC475321
0.8034 Intermediate Similarity NPC91693
0.8034 Intermediate Similarity NPC105926
0.8034 Intermediate Similarity NPC265557
0.8034 Intermediate Similarity NPC18945
0.802 Intermediate Similarity NPC48732
0.802 Intermediate Similarity NPC220216
0.8018 Intermediate Similarity NPC304180
0.8018 Intermediate Similarity NPC179798
0.8017 Intermediate Similarity NPC67569
0.8 Intermediate Similarity NPC141350
0.8 Intermediate Similarity NPC42673
0.8 Intermediate Similarity NPC470186
0.8 Intermediate Similarity NPC475041
0.8 Intermediate Similarity NPC473839
0.8 Intermediate Similarity NPC211093
0.7982 Intermediate Similarity NPC473968
0.7982 Intermediate Similarity NPC98249
0.7982 Intermediate Similarity NPC475809
0.7982 Intermediate Similarity NPC469318
0.7982 Intermediate Similarity NPC284732
0.7982 Intermediate Similarity NPC473173
0.7982 Intermediate Similarity NPC78966
0.7982 Intermediate Similarity NPC58662
0.7982 Intermediate Similarity NPC473165
0.7982 Intermediate Similarity NPC53396
0.7966 Intermediate Similarity NPC81736
0.7966 Intermediate Similarity NPC8369
0.7966 Intermediate Similarity NPC172154
0.7966 Intermediate Similarity NPC469790
0.7966 Intermediate Similarity NPC24651
0.7965 Intermediate Similarity NPC284915
0.7963 Intermediate Similarity NPC118911
0.7963 Intermediate Similarity NPC220964
0.7963 Intermediate Similarity NPC475676
0.7949 Intermediate Similarity NPC312833
0.7946 Intermediate Similarity NPC473877
0.7946 Intermediate Similarity NPC277769
0.7946 Intermediate Similarity NPC42658
0.7946 Intermediate Similarity NPC90952
0.7946 Intermediate Similarity NPC126691
0.7944 Intermediate Similarity NPC165250
0.7928 Intermediate Similarity NPC161816
0.7928 Intermediate Similarity NPC472417
0.7928 Intermediate Similarity NPC115257
0.7928 Intermediate Similarity NPC469917
0.7928 Intermediate Similarity NPC46407
0.7921 Intermediate Similarity NPC261320
0.7913 Intermediate Similarity NPC240509
0.7913 Intermediate Similarity NPC276758
0.7913 Intermediate Similarity NPC284707
0.7913 Intermediate Similarity NPC18233
0.7909 Intermediate Similarity NPC476802
0.7909 Intermediate Similarity NPC289702
0.7909 Intermediate Similarity NPC306265
0.7909 Intermediate Similarity NPC208461
0.7909 Intermediate Similarity NPC89171
0.7899 Intermediate Similarity NPC473635
0.7895 Intermediate Similarity NPC470628
0.7895 Intermediate Similarity NPC16081
0.7895 Intermediate Similarity NPC474046
0.7895 Intermediate Similarity NPC173686
0.7895 Intermediate Similarity NPC259306
0.7895 Intermediate Similarity NPC176840
0.7895 Intermediate Similarity NPC179626
0.789 Intermediate Similarity NPC127609
0.7885 Intermediate Similarity NPC134067
0.7885 Intermediate Similarity NPC477438
0.7885 Intermediate Similarity NPC477437
0.7881 Intermediate Similarity NPC472399
0.7881 Intermediate Similarity NPC11895
0.7876 Intermediate Similarity NPC208998
0.7876 Intermediate Similarity NPC250109
0.7876 Intermediate Similarity NPC7921
0.7876 Intermediate Similarity NPC56448
0.7876 Intermediate Similarity NPC962
0.787 Intermediate Similarity NPC4620
0.787 Intermediate Similarity NPC72842
0.787 Intermediate Similarity NPC218513
0.787 Intermediate Similarity NPC90177
0.787 Intermediate Similarity NPC55954
0.787 Intermediate Similarity NPC474775
0.787 Intermediate Similarity NPC99510
0.7869 Intermediate Similarity NPC476193
0.7864 Intermediate Similarity NPC477435
0.7864 Intermediate Similarity NPC477436

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC112780 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
0.7909 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7679 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7672 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7672 Intermediate Similarity NPD7115 Discovery
0.7611 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7524 Intermediate Similarity NPD5778 Approved
0.7524 Intermediate Similarity NPD5779 Approved
0.7522 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD4225 Approved
0.7429 Intermediate Similarity NPD7983 Approved
0.7417 Intermediate Similarity NPD8515 Approved
0.7417 Intermediate Similarity NPD8513 Phase 3
0.7417 Intermediate Similarity NPD8516 Approved
0.7417 Intermediate Similarity NPD8517 Approved
0.7345 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD6319 Approved
0.7304 Intermediate Similarity NPD6371 Approved
0.7295 Intermediate Similarity NPD8328 Phase 3
0.7281 Intermediate Similarity NPD6686 Approved
0.728 Intermediate Similarity NPD7319 Approved
0.7273 Intermediate Similarity NPD6921 Approved
0.7177 Intermediate Similarity NPD7507 Approved
0.717 Intermediate Similarity NPD46 Approved
0.717 Intermediate Similarity NPD6698 Approved
0.712 Intermediate Similarity NPD8074 Phase 3
0.7117 Intermediate Similarity NPD7640 Approved
0.7117 Intermediate Similarity NPD7639 Approved
0.7103 Intermediate Similarity NPD6411 Approved
0.7069 Intermediate Similarity NPD6373 Approved
0.7069 Intermediate Similarity NPD6372 Approved
0.7034 Intermediate Similarity NPD8297 Approved
0.7027 Intermediate Similarity NPD7638 Approved
0.6991 Remote Similarity NPD7632 Discontinued
0.6975 Remote Similarity NPD4632 Approved
0.696 Remote Similarity NPD7492 Approved
0.6957 Remote Similarity NPD6675 Approved
0.6957 Remote Similarity NPD7128 Approved
0.6957 Remote Similarity NPD6402 Approved
0.6957 Remote Similarity NPD5739 Approved
0.6949 Remote Similarity NPD6649 Approved
0.6949 Remote Similarity NPD6650 Approved
0.6916 Remote Similarity NPD6101 Approved
0.6916 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6911 Remote Similarity NPD6054 Approved
0.6911 Remote Similarity NPD6059 Approved
0.6905 Remote Similarity NPD6616 Approved
0.6903 Remote Similarity NPD5344 Discontinued
0.6897 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6891 Remote Similarity NPD6053 Discontinued
0.6881 Remote Similarity NPD6399 Phase 3
0.685 Remote Similarity NPD7078 Approved
0.685 Remote Similarity NPD8293 Discontinued
0.6838 Remote Similarity NPD6881 Approved
0.6838 Remote Similarity NPD6899 Approved
0.6838 Remote Similarity NPD7320 Approved
0.6833 Remote Similarity NPD8133 Approved
0.681 Remote Similarity NPD6008 Approved
0.6807 Remote Similarity NPD8413 Clinical (unspecified phase)
0.68 Remote Similarity NPD6370 Approved
0.6797 Remote Similarity NPD7736 Approved
0.6786 Remote Similarity NPD7902 Approved
0.6757 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6752 Remote Similarity NPD6412 Phase 2
0.6752 Remote Similarity NPD5701 Approved
0.6752 Remote Similarity NPD5697 Approved
0.675 Remote Similarity NPD6882 Approved
0.6723 Remote Similarity NPD7102 Approved
0.6723 Remote Similarity NPD7290 Approved
0.6723 Remote Similarity NPD4634 Approved
0.6723 Remote Similarity NPD6883 Approved
0.672 Remote Similarity NPD6015 Approved
0.672 Remote Similarity NPD6016 Approved
0.6698 Remote Similarity NPD1694 Approved
0.6667 Remote Similarity NPD6009 Approved
0.6667 Remote Similarity NPD6869 Approved
0.6667 Remote Similarity NPD5988 Approved
0.6667 Remote Similarity NPD6847 Approved
0.6667 Remote Similarity NPD8130 Phase 1
0.6667 Remote Similarity NPD7748 Approved
0.6667 Remote Similarity NPD6617 Approved
0.6641 Remote Similarity NPD7260 Phase 2
0.6639 Remote Similarity NPD6013 Approved
0.6639 Remote Similarity NPD6014 Approved
0.6639 Remote Similarity NPD6012 Approved
0.6636 Remote Similarity NPD7515 Phase 2
0.6636 Remote Similarity NPD7637 Suspended
0.6614 Remote Similarity NPD7604 Phase 2
0.6613 Remote Similarity NPD7328 Approved
0.6613 Remote Similarity NPD7327 Approved
0.6591 Remote Similarity NPD6845 Suspended
0.6587 Remote Similarity NPD8033 Approved
0.6587 Remote Similarity NPD5983 Phase 2
0.6587 Remote Similarity NPD7503 Approved
0.6579 Remote Similarity NPD8029 Clinical (unspecified phase)
0.656 Remote Similarity NPD7516 Approved
0.6555 Remote Similarity NPD6011 Approved
0.6552 Remote Similarity NPD5211 Phase 2
0.6549 Remote Similarity NPD7839 Suspended
0.6545 Remote Similarity NPD7838 Discovery
0.6545 Remote Similarity NPD5785 Approved
0.6529 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6522 Remote Similarity NPD6648 Approved
0.6518 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6518 Remote Similarity NPD7900 Approved
0.6512 Remote Similarity NPD6336 Discontinued
0.6508 Remote Similarity NPD8294 Approved
0.6508 Remote Similarity NPD8377 Approved
0.6491 Remote Similarity NPD6083 Phase 2
0.6491 Remote Similarity NPD6084 Phase 2
0.6491 Remote Similarity NPD4755 Approved
0.6481 Remote Similarity NPD5786 Approved
0.6457 Remote Similarity NPD8380 Approved
0.6457 Remote Similarity NPD8296 Approved
0.6457 Remote Similarity NPD8335 Approved
0.6457 Remote Similarity NPD8379 Approved
0.6457 Remote Similarity NPD8378 Approved
0.6455 Remote Similarity NPD5328 Approved
0.6441 Remote Similarity NPD5141 Approved
0.6412 Remote Similarity NPD6033 Approved
0.6385 Remote Similarity NPD8451 Approved
0.6379 Remote Similarity NPD5285 Approved
0.6379 Remote Similarity NPD5286 Approved
0.6379 Remote Similarity NPD4700 Approved
0.6379 Remote Similarity NPD4696 Approved
0.6372 Remote Similarity NPD5282 Discontinued
0.6357 Remote Similarity NPD7642 Approved
0.6339 Remote Similarity NPD8035 Phase 2
0.6339 Remote Similarity NPD8034 Phase 2
0.6339 Remote Similarity NPD6079 Approved
0.6336 Remote Similarity NPD8448 Approved
0.633 Remote Similarity NPD3618 Phase 1
0.633 Remote Similarity NPD3574 Clinical (unspecified phase)
0.632 Remote Similarity NPD6274 Approved
0.6316 Remote Similarity NPD5695 Phase 3
0.6308 Remote Similarity NPD8299 Approved
0.6308 Remote Similarity NPD8342 Approved
0.6308 Remote Similarity NPD8340 Approved
0.6308 Remote Similarity NPD8341 Approved
0.6299 Remote Similarity NPD7100 Approved
0.6299 Remote Similarity NPD7101 Approved
0.6296 Remote Similarity NPD4786 Approved
0.6293 Remote Similarity NPD5696 Approved
0.6273 Remote Similarity NPD3573 Approved
0.6273 Remote Similarity NPD7524 Approved
0.6271 Remote Similarity NPD5225 Approved
0.6271 Remote Similarity NPD4633 Approved
0.6271 Remote Similarity NPD5226 Approved
0.6271 Remote Similarity NPD5224 Approved
0.627 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6262 Remote Similarity NPD3667 Approved
0.6262 Remote Similarity NPD4270 Approved
0.6262 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6262 Remote Similarity NPD4269 Approved
0.6261 Remote Similarity NPD4697 Phase 3
0.625 Remote Similarity NPD4767 Approved
0.625 Remote Similarity NPD4768 Approved
0.6239 Remote Similarity NPD1733 Clinical (unspecified phase)
0.622 Remote Similarity NPD6335 Approved
0.6218 Remote Similarity NPD5175 Approved
0.6218 Remote Similarity NPD5174 Approved
0.6204 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6202 Remote Similarity NPD8444 Approved
0.6202 Remote Similarity NPD6908 Approved
0.6202 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6202 Remote Similarity NPD6909 Approved
0.6194 Remote Similarity NPD8390 Approved
0.6194 Remote Similarity NPD8392 Approved
0.6194 Remote Similarity NPD8391 Approved
0.6186 Remote Similarity NPD5223 Approved
0.6186 Remote Similarity NPD1700 Approved
0.6182 Remote Similarity NPD5330 Approved
0.6182 Remote Similarity NPD6684 Approved
0.6182 Remote Similarity NPD6409 Approved
0.6182 Remote Similarity NPD7334 Approved
0.6182 Remote Similarity NPD7146 Approved
0.6182 Remote Similarity NPD7521 Approved
0.6174 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6168 Remote Similarity NPD5369 Approved
0.6159 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6154 Remote Similarity NPD8080 Discontinued
0.6148 Remote Similarity NPD4730 Approved
0.6148 Remote Similarity NPD4729 Approved
0.6147 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6142 Remote Similarity NPD6317 Approved
0.614 Remote Similarity NPD4202 Approved
0.6136 Remote Similarity NPD8273 Phase 1
0.6121 Remote Similarity NPD5221 Approved
0.6121 Remote Similarity NPD5222 Approved
0.6121 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6111 Remote Similarity NPD6435 Approved
0.6107 Remote Similarity NPD7830 Approved
0.6107 Remote Similarity NPD7829 Approved
0.6094 Remote Similarity NPD6313 Approved
0.6094 Remote Similarity NPD6314 Approved
0.6091 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6091 Remote Similarity NPD5363 Approved
0.6083 Remote Similarity NPD4754 Approved
0.6077 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6075 Remote Similarity NPD4252 Approved
0.6071 Remote Similarity NPD6672 Approved

Structure

External Identifiers

PubChem CID   10577632
ChEMBL   CHEMBL43192
ZINC  

Physicochemical Properties

Molecular Weight:  510.25
ALogP:  -1.3023
MLogP:  3.22
XLogP:  0.087
# Rotatable Bonds:  17
Polar Surface Area:  156.66
# H-Bond Aceptor:  10
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  36

Download Data

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