Natural Product: NPC477808

Natural Product ID:  NPC477808
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C52H82O24
Standard InCHIKey:  UQBDEGMOSPAEDQ-BZDGVTJVSA-N
Standard InCHI:  InChI=1S/C52H82O24/c1-20-8-13-52(66-19-20)21(2)32-28(76-52)15-27-25-7-6-23-14-24(9-11-50(23,4)26(25)10-12-51(27,32)5)68-48-43(67-22(3)56)40(64)41(31(18-55)71-48)72-49-44(74-46-38(62)35(59)33(57)29(16-53)69-46)42(34(58)30(17-54)70-49)73-47-39(63)36(60)37(61)45(65)75-47/h6,20-21,24-49,53-55,57-65H,7-19H2,1-5H3/t20-,21-,24-,25+,26-,27-,28-,29+,30+,31+,32-,33+,34+,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46-,47-,48+,49-,50-,51-,52+/m0/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O)O)O)OC(=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
NPO9935 Polygonatum sibiricum Species Asparagaceae Eukaryota rhizomes Kangwon Province of Korea 2002-MAY PMID[16562835]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell Line MCF7 Homo sapiens IC50 = 20900 nM 16562835

  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 NPC477808 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
0.9813 High Similarity NPC477807
0.972 High Similarity NPC63609
0.972 High Similarity NPC477031
0.9619 High Similarity NPC222202
0.9619 High Similarity NPC224314
0.9619 High Similarity NPC87998
0.9619 High Similarity NPC269297
0.9619 High Similarity NPC477811
0.9619 High Similarity NPC23808
0.9545 High Similarity NPC207243
0.9545 High Similarity NPC198325
0.9545 High Similarity NPC233391
0.9528 High Similarity NPC13193
0.9528 High Similarity NPC470748
0.9524 High Similarity NPC22779
0.9524 High Similarity NPC73243
0.9524 High Similarity NPC208383
0.9524 High Similarity NPC475333
0.9524 High Similarity NPC224098
0.9524 High Similarity NPC309278
0.9524 High Similarity NPC232054
0.9524 High Similarity NPC470433
0.9524 High Similarity NPC218571
0.9524 High Similarity NPC171073
0.9524 High Similarity NPC477809
0.9524 High Similarity NPC84956
0.9524 High Similarity NPC150372
0.9524 High Similarity NPC244086
0.9524 High Similarity NPC194207
0.9524 High Similarity NPC102016
0.9524 High Similarity NPC248746
0.9524 High Similarity NPC95051
0.9524 High Similarity NPC300557
0.9524 High Similarity NPC249265
0.9524 High Similarity NPC475550
0.9524 High Similarity NPC46190
0.9524 High Similarity NPC6806
0.9455 High Similarity NPC195560
0.9455 High Similarity NPC229962
0.9439 High Similarity NPC32361
0.9439 High Similarity NPC210569
0.9439 High Similarity NPC244431
0.9439 High Similarity NPC31896
0.9439 High Similarity NPC263359
0.9429 High Similarity NPC295980
0.9429 High Similarity NPC98696
0.9369 High Similarity NPC50689
0.9364 High Similarity NPC475357
0.9352 High Similarity NPC79900
0.9346 High Similarity NPC294129
0.9346 High Similarity NPC477032
0.9346 High Similarity NPC124677
0.9346 High Similarity NPC476547
0.9346 High Similarity NPC475247
0.9346 High Similarity NPC477028
0.9333 High Similarity NPC94272
0.9333 High Similarity NPC283829
0.9333 High Similarity NPC161676
0.9333 High Similarity NPC14704
0.9333 High Similarity NPC113044
0.9333 High Similarity NPC470432
0.9333 High Similarity NPC305423
0.9333 High Similarity NPC230507
0.9292 High Similarity NPC256983
0.9292 High Similarity NPC106589
0.9292 High Similarity NPC202261
0.9279 High Similarity NPC473633
0.9279 High Similarity NPC476085
0.9266 High Similarity NPC32707
0.9266 High Similarity NPC477810
0.9266 High Similarity NPC167183
0.9259 High Similarity NPC308140
0.9259 High Similarity NPC42171
0.9252 High Similarity NPC247037
0.9238 High Similarity NPC181845
0.9204 High Similarity NPC43842
0.9196 High Similarity NPC475358
0.9196 High Similarity NPC473566
0.9189 High Similarity NPC475403
0.9189 High Similarity NPC160888
0.9182 High Similarity NPC477029
0.9182 High Similarity NPC477030
0.9174 High Similarity NPC144068
0.9167 High Similarity NPC114188
0.9159 High Similarity NPC477026
0.9159 High Similarity NPC42482
0.9159 High Similarity NPC70204
0.9159 High Similarity NPC306131
0.9159 High Similarity NPC477027
0.9159 High Similarity NPC475670
0.9159 High Similarity NPC40440
0.9123 High Similarity NPC257207
0.9123 High Similarity NPC295133
0.9091 High Similarity NPC11548
0.9091 High Similarity NPC208832
0.9083 High Similarity NPC254255
0.9074 High Similarity NPC141433
0.9065 High Similarity NPC476541
0.9065 High Similarity NPC476538
0.9065 High Similarity NPC476539
0.9065 High Similarity NPC476540
0.9035 High Similarity NPC305771
0.9035 High Similarity NPC15918
0.9035 High Similarity NPC169816
0.9035 High Similarity NPC94072
0.9009 High Similarity NPC146652
0.9 High Similarity NPC476546
0.8991 High Similarity NPC197231
0.8981 High Similarity NPC302057
0.8947 High Similarity NPC476544
0.8947 High Similarity NPC182900
0.8947 High Similarity NPC476545
0.8947 High Similarity NPC476543
0.8947 High Similarity NPC475182
0.8947 High Similarity NPC249553
0.8909 High Similarity NPC112274
0.8909 High Similarity NPC19888
0.8879 High Similarity NPC473474
0.8879 High Similarity NPC309448
0.8879 High Similarity NPC473923
0.8879 High Similarity NPC474569
0.8879 High Similarity NPC473476
0.8879 High Similarity NPC248202
0.8879 High Similarity NPC242748
0.8839 High Similarity NPC212660
0.8829 High Similarity NPC476693
0.8829 High Similarity NPC476671
0.8829 High Similarity NPC51154
0.8829 High Similarity NPC307642
0.8829 High Similarity NPC469348
0.8829 High Similarity NPC469347
0.8818 High Similarity NPC65167
0.8818 High Similarity NPC13190
0.8796 High Similarity NPC234160
0.8796 High Similarity NPC226642
0.8796 High Similarity NPC190395
0.8793 High Similarity NPC160084
0.8774 High Similarity NPC272015
0.8774 High Similarity NPC154452
0.8772 High Similarity NPC161738
0.8761 High Similarity NPC20979
0.8718 High Similarity NPC473505
0.8716 High Similarity NPC38217
0.8716 High Similarity NPC159005
0.8716 High Similarity NPC220427
0.8716 High Similarity NPC6931
0.8716 High Similarity NPC472988
0.8707 High Similarity NPC74259
0.8707 High Similarity NPC156789
0.8707 High Similarity NPC474423
0.8704 High Similarity NPC26798
0.8696 High Similarity NPC476670
0.8679 High Similarity NPC21064
0.8679 High Similarity NPC121072
0.8673 High Similarity NPC279638
0.8673 High Similarity NPC148965
0.8649 High Similarity NPC92710
0.8636 High Similarity NPC43976
0.8636 High Similarity NPC51925
0.8636 High Similarity NPC154085
0.8636 High Similarity NPC125361
0.8636 High Similarity NPC296761
0.8636 High Similarity NPC476835
0.8632 High Similarity NPC208193
0.8632 High Similarity NPC308262
0.8632 High Similarity NPC476542
0.8632 High Similarity NPC117445
0.8624 High Similarity NPC63368
0.8624 High Similarity NPC14946
0.8624 High Similarity NPC208650
0.8624 High Similarity NPC473469
0.8621 High Similarity NPC474908
0.8621 High Similarity NPC475590
0.8621 High Similarity NPC476672
0.8621 High Similarity NPC120390
0.8621 High Similarity NPC475419
0.8611 High Similarity NPC31430
0.8611 High Similarity NPC187400
0.8611 High Similarity NPC470885
0.8611 High Similarity NPC221562
0.8611 High Similarity NPC85593
0.8585 High Similarity NPC282669
0.8584 High Similarity NPC473882
0.8571 High Similarity NPC473890
0.8571 High Similarity NPC243728
0.8559 High Similarity NPC470867
0.8547 High Similarity NPC193893
0.8545 High Similarity NPC7213
0.8545 High Similarity NPC49032
0.8545 High Similarity NPC51172
0.8545 High Similarity NPC125324
0.8545 High Similarity NPC295389
0.8545 High Similarity NPC128123
0.8545 High Similarity NPC180183
0.8545 High Similarity NPC246124
0.8534 High Similarity NPC475187
0.8534 High Similarity NPC72260
0.8534 High Similarity NPC107607
0.8532 High Similarity NPC127801
0.8532 High Similarity NPC269627

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477808 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
0.8534 High Similarity NPD8377 Approved
0.8534 High Similarity NPD8294 Approved
0.8462 Intermediate Similarity NPD8380 Approved
0.8462 Intermediate Similarity NPD8379 Approved
0.8462 Intermediate Similarity NPD8296 Approved
0.8462 Intermediate Similarity NPD8378 Approved
0.8462 Intermediate Similarity NPD8335 Approved
0.8462 Intermediate Similarity NPD8033 Approved
0.8051 Intermediate Similarity NPD7327 Approved
0.8051 Intermediate Similarity NPD7328 Approved
0.8017 Intermediate Similarity NPD8133 Approved
0.7983 Intermediate Similarity NPD7516 Approved
0.7965 Intermediate Similarity NPD6412 Phase 2
0.7874 Intermediate Similarity NPD8450 Suspended
0.7851 Intermediate Similarity NPD7503 Approved
0.785 Intermediate Similarity NPD8171 Discontinued
0.7795 Intermediate Similarity NPD8449 Approved
0.76 Intermediate Similarity NPD7507 Approved
0.7521 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.748 Intermediate Similarity NPD7736 Approved
0.7478 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.744 Intermediate Similarity NPD8328 Phase 3
0.7422 Intermediate Similarity NPD7319 Approved
0.7402 Intermediate Similarity NPD8293 Discontinued
0.7377 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD6686 Approved
0.7222 Intermediate Similarity NPD6370 Approved
0.7143 Intermediate Similarity NPD8516 Approved
0.7143 Intermediate Similarity NPD8515 Approved
0.7143 Intermediate Similarity NPD8517 Approved
0.7109 Intermediate Similarity NPD7492 Approved
0.7107 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD6059 Approved
0.7063 Intermediate Similarity NPD6054 Approved
0.7054 Intermediate Similarity NPD6616 Approved
0.7008 Intermediate Similarity NPD8513 Phase 3
0.7 Intermediate Similarity NPD7078 Approved
0.6911 Remote Similarity NPD6882 Approved
0.6911 Remote Similarity NPD8297 Approved
0.6903 Remote Similarity NPD6399 Phase 3
0.6899 Remote Similarity NPD6067 Discontinued
0.6875 Remote Similarity NPD6015 Approved
0.6875 Remote Similarity NPD6016 Approved
0.6825 Remote Similarity NPD6009 Approved
0.6822 Remote Similarity NPD5988 Approved
0.6797 Remote Similarity NPD6319 Approved
0.6752 Remote Similarity NPD7638 Approved
0.6729 Remote Similarity NPD6928 Phase 2
0.6721 Remote Similarity NPD7320 Approved
0.672 Remote Similarity NPD4632 Approved
0.6713 Remote Similarity NPD7625 Phase 1
0.6695 Remote Similarity NPD7639 Approved
0.6695 Remote Similarity NPD7640 Approved
0.6694 Remote Similarity NPD6675 Approved
0.6694 Remote Similarity NPD6008 Approved
0.6694 Remote Similarity NPD7128 Approved
0.6694 Remote Similarity NPD6402 Approved
0.6694 Remote Similarity NPD5739 Approved
0.6667 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6372 Approved
0.6667 Remote Similarity NPD6083 Phase 2
0.6667 Remote Similarity NPD6084 Phase 2
0.6667 Remote Similarity NPD6373 Approved
0.6607 Remote Similarity NPD7524 Approved
0.6585 Remote Similarity NPD6899 Approved
0.6585 Remote Similarity NPD6881 Approved
0.6571 Remote Similarity NPD7339 Approved
0.6571 Remote Similarity NPD6942 Approved
0.6567 Remote Similarity NPD6033 Approved
0.656 Remote Similarity NPD6649 Approved
0.656 Remote Similarity NPD6650 Approved
0.656 Remote Similarity NPD8130 Phase 1
0.6504 Remote Similarity NPD5697 Approved
0.6504 Remote Similarity NPD5701 Approved
0.6491 Remote Similarity NPD6051 Approved
0.6486 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6486 Remote Similarity NPD4786 Approved
0.648 Remote Similarity NPD7290 Approved
0.648 Remote Similarity NPD7102 Approved
0.648 Remote Similarity NPD6883 Approved
0.646 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6434 Remote Similarity NPD7115 Discovery
0.6429 Remote Similarity NPD6617 Approved
0.6429 Remote Similarity NPD6869 Approved
0.6429 Remote Similarity NPD6847 Approved
0.6422 Remote Similarity NPD7525 Registered
0.641 Remote Similarity NPD7748 Approved
0.6404 Remote Similarity NPD6903 Approved
0.6404 Remote Similarity NPD7513 Clinical (unspecified phase)
0.64 Remote Similarity NPD6013 Approved
0.64 Remote Similarity NPD6014 Approved
0.64 Remote Similarity NPD6012 Approved
0.6396 Remote Similarity NPD6695 Phase 3
0.6391 Remote Similarity NPD7604 Phase 2
0.6387 Remote Similarity NPD7902 Approved
0.6379 Remote Similarity NPD8034 Phase 2
0.6379 Remote Similarity NPD8035 Phase 2
0.6379 Remote Similarity NPD7637 Suspended
0.6378 Remote Similarity NPD6053 Discontinued
0.6372 Remote Similarity NPD7146 Approved
0.6372 Remote Similarity NPD5330 Approved
0.6372 Remote Similarity NPD7521 Approved
0.6372 Remote Similarity NPD6684 Approved
0.6372 Remote Similarity NPD7334 Approved
0.6372 Remote Similarity NPD6409 Approved
0.6364 Remote Similarity NPD5983 Phase 2
0.6356 Remote Similarity NPD5695 Phase 3
0.635 Remote Similarity NPD5956 Approved
0.6333 Remote Similarity NPD5696 Approved
0.6333 Remote Similarity NPD4225 Approved
0.633 Remote Similarity NPD7645 Phase 2
0.6324 Remote Similarity NPD8336 Approved
0.6324 Remote Similarity NPD8337 Approved
0.632 Remote Similarity NPD6011 Approved
0.6316 Remote Similarity NPD7750 Discontinued
0.6306 Remote Similarity NPD3667 Approved
0.6299 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6336 Discontinued
0.625 Remote Similarity NPD4755 Approved
0.6239 Remote Similarity NPD7515 Phase 2
0.622 Remote Similarity NPD4634 Approved
0.6218 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6207 Remote Similarity NPD4753 Phase 2
0.6204 Remote Similarity NPD6933 Approved
0.6198 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6195 Remote Similarity NPD3666 Approved
0.6195 Remote Similarity NPD3133 Approved
0.6195 Remote Similarity NPD3665 Phase 1
0.6186 Remote Similarity NPD4202 Approved
0.6182 Remote Similarity NPD6929 Approved
0.6179 Remote Similarity NPD7632 Discontinued
0.6174 Remote Similarity NPD4250 Approved
0.6174 Remote Similarity NPD4251 Approved
0.6168 Remote Similarity NPD4785 Approved
0.6168 Remote Similarity NPD4784 Approved
0.6148 Remote Similarity NPD4700 Approved
0.6148 Remote Similarity NPD5285 Approved
0.6148 Remote Similarity NPD4696 Approved
0.6148 Remote Similarity NPD5286 Approved
0.6142 Remote Similarity NPD4061 Clinical (unspecified phase)
0.614 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6134 Remote Similarity NPD7900 Approved
0.6134 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6132 Remote Similarity NPD4243 Approved
0.6131 Remote Similarity NPD8074 Phase 3
0.6126 Remote Similarity NPD6931 Approved
0.6126 Remote Similarity NPD6930 Phase 2
0.6121 Remote Similarity NPD5737 Approved
0.6121 Remote Similarity NPD6672 Approved
0.6111 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6107 Remote Similarity NPD6274 Approved
0.609 Remote Similarity NPD7101 Approved
0.609 Remote Similarity NPD7100 Approved
0.6087 Remote Similarity NPD4249 Approved
0.6087 Remote Similarity NPD6098 Approved
0.6083 Remote Similarity NPD7991 Discontinued
0.6068 Remote Similarity NPD5328 Approved
0.6068 Remote Similarity NPD6080 Approved
0.6068 Remote Similarity NPD6904 Approved
0.6068 Remote Similarity NPD6673 Approved
0.6053 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6048 Remote Similarity NPD5211 Phase 2
0.6048 Remote Similarity NPD5226 Approved
0.6048 Remote Similarity NPD5224 Approved
0.6048 Remote Similarity NPD5225 Approved
0.6048 Remote Similarity NPD4633 Approved
0.6036 Remote Similarity NPD4195 Approved
0.6032 Remote Similarity NPD4767 Approved
0.6032 Remote Similarity NPD4768 Approved
0.6019 Remote Similarity NPD6924 Approved
0.6019 Remote Similarity NPD6926 Approved
0.6017 Remote Similarity NPD7838 Discovery
0.6017 Remote Similarity NPD46 Approved
0.6017 Remote Similarity NPD6698 Approved
0.6015 Remote Similarity NPD6335 Approved
0.6 Remote Similarity NPD6908 Approved
0.6 Remote Similarity NPD6909 Approved
0.6 Remote Similarity NPD5175 Approved
0.6 Remote Similarity NPD5174 Approved
0.6 Remote Similarity NPD6932 Approved
0.6 Remote Similarity NPD5776 Phase 2
0.6 Remote Similarity NPD6925 Approved
0.6 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5985 Remote Similarity NPD6940 Discontinued
0.5982 Remote Similarity NPD4748 Discontinued
0.5969 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5968 Remote Similarity NPD5344 Discontinued
0.5968 Remote Similarity NPD5223 Approved
0.5966 Remote Similarity NPD6411 Approved
0.5966 Remote Similarity NPD6079 Approved
0.5966 Remote Similarity NPD7087 Discontinued
0.5966 Remote Similarity NPD5281 Approved
0.5966 Remote Similarity NPD5284 Approved
0.5952 Remote Similarity NPD5141 Approved
0.595 Remote Similarity NPD4629 Approved
0.595 Remote Similarity NPD5210 Approved
0.5948 Remote Similarity NPD3618 Phase 1
0.5946 Remote Similarity NPD7145 Approved
0.594 Remote Similarity NPD6317 Approved
0.5938 Remote Similarity NPD4730 Approved

Structure

External Identifiers

PubChem CID   44575242
ChEMBL   CHEMBL447332
ZINC  

Physicochemical Properties

Molecular Weight:  1090.52
ALogP:  -6.1604
MLogP:  4.54
XLogP:  0.341
# Rotatable Bonds:  30
Polar Surface Area:  361.36
# H-Bond Aceptor:  24
# H-Bond Donor:  12
# Rings:  10
# Heavy Atoms:  76

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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