Natural Product: NPC477807

Natural Product ID:  NPC477807
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C52H82O25
Standard InCHIKey:  GYXRRPJFAZJWMW-DNBYBFJXSA-N
Standard InCHI:  InChI=1S/C52H82O25/c1-19-8-11-52(67-18-19)20(2)32-27(77-52)14-26-24-7-6-22-12-23(13-31(68-21(3)56)51(22,5)25(24)9-10-50(26,32)4)69-46-41(65)37(61)42(30(17-55)72-46)73-49-44(75-47-39(63)35(59)33(57)28(15-53)70-47)43(34(58)29(16-54)71-49)74-48-40(64)36(60)38(62)45(66)76-48/h6,19-20,23-49,53-55,57-66H,7-18H2,1-5H3/t19-,20-,23+,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]2C[C@@H](OC(=O)C)[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)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
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 = 71400 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 NPC477807 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
0.9907 High Similarity NPC63609
0.9813 High Similarity NPC477808
0.9727 High Similarity NPC198325
0.9727 High Similarity NPC233391
0.9727 High Similarity NPC207243
0.9636 High Similarity NPC195560
0.9636 High Similarity NPC229962
0.955 High Similarity NPC50689
0.9545 High Similarity NPC475357
0.9541 High Similarity NPC477031
0.9533 High Similarity NPC294129
0.9533 High Similarity NPC475247
0.9469 High Similarity NPC106589
0.9469 High Similarity NPC202261
0.9459 High Similarity NPC473633
0.9459 High Similarity NPC476085
0.9439 High Similarity NPC87998
0.9439 High Similarity NPC224314
0.9439 High Similarity NPC269297
0.9439 High Similarity NPC222202
0.9439 High Similarity NPC23808
0.9439 High Similarity NPC477811
0.9381 High Similarity NPC43842
0.9375 High Similarity NPC473566
0.9375 High Similarity NPC475358
0.9369 High Similarity NPC475403
0.9369 High Similarity NPC160888
0.9364 High Similarity NPC477029
0.9364 High Similarity NPC477030
0.9352 High Similarity NPC13193
0.9352 High Similarity NPC470748
0.9346 High Similarity NPC22779
0.9346 High Similarity NPC95051
0.9346 High Similarity NPC248746
0.9346 High Similarity NPC46190
0.9346 High Similarity NPC150372
0.9346 High Similarity NPC232054
0.9346 High Similarity NPC475333
0.9346 High Similarity NPC6806
0.9346 High Similarity NPC171073
0.9346 High Similarity NPC218571
0.9346 High Similarity NPC70204
0.9346 High Similarity NPC224098
0.9346 High Similarity NPC306131
0.9346 High Similarity NPC73243
0.9346 High Similarity NPC477026
0.9346 High Similarity NPC194207
0.9346 High Similarity NPC477809
0.9346 High Similarity NPC477027
0.9346 High Similarity NPC475550
0.9346 High Similarity NPC84956
0.9346 High Similarity NPC244086
0.9346 High Similarity NPC300557
0.9346 High Similarity NPC208383
0.9346 High Similarity NPC309278
0.9346 High Similarity NPC475670
0.9346 High Similarity NPC470433
0.9346 High Similarity NPC102016
0.9346 High Similarity NPC249265
0.9298 High Similarity NPC257207
0.9298 High Similarity NPC295133
0.9273 High Similarity NPC11548
0.9273 High Similarity NPC477810
0.9266 High Similarity NPC31896
0.9266 High Similarity NPC244431
0.9266 High Similarity NPC32361
0.9266 High Similarity NPC210569
0.9266 High Similarity NPC263359
0.9252 High Similarity NPC476538
0.9252 High Similarity NPC476541
0.9252 High Similarity NPC295980
0.9252 High Similarity NPC476540
0.9252 High Similarity NPC476539
0.9252 High Similarity NPC98696
0.9182 High Similarity NPC144068
0.9182 High Similarity NPC79900
0.9174 High Similarity NPC476547
0.9174 High Similarity NPC114188
0.9174 High Similarity NPC477032
0.9174 High Similarity NPC124677
0.9174 High Similarity NPC477028
0.9159 High Similarity NPC94272
0.9159 High Similarity NPC305423
0.9159 High Similarity NPC230507
0.9159 High Similarity NPC14704
0.9159 High Similarity NPC161676
0.9159 High Similarity NPC113044
0.9159 High Similarity NPC283829
0.9159 High Similarity NPC470432
0.913 High Similarity NPC256983
0.9099 High Similarity NPC167183
0.9099 High Similarity NPC32707
0.9091 High Similarity NPC42171
0.9091 High Similarity NPC112274
0.9091 High Similarity NPC308140
0.9083 High Similarity NPC247037
0.9065 High Similarity NPC473923
0.9065 High Similarity NPC181845
0.9065 High Similarity NPC473476
0.9018 High Similarity NPC146652
0.9009 High Similarity NPC51154
0.9 High Similarity NPC197231
0.9 High Similarity NPC13190
0.8991 High Similarity NPC302057
0.8991 High Similarity NPC40440
0.8991 High Similarity NPC42482
0.8981 High Similarity NPC226642
0.8929 High Similarity NPC208832
0.8919 High Similarity NPC254255
0.8919 High Similarity NPC19888
0.8909 High Similarity NPC141433
0.8889 High Similarity NPC309448
0.8889 High Similarity NPC242748
0.8879 High Similarity NPC15918
0.8879 High Similarity NPC305771
0.8879 High Similarity NPC94072
0.8879 High Similarity NPC169816
0.885 High Similarity NPC212660
0.885 High Similarity NPC148965
0.8839 High Similarity NPC476546
0.8839 High Similarity NPC476671
0.8839 High Similarity NPC476693
0.8829 High Similarity NPC65167
0.8807 High Similarity NPC190395
0.8807 High Similarity NPC234160
0.8807 High Similarity NPC473469
0.8803 High Similarity NPC117445
0.8803 High Similarity NPC308262
0.8803 High Similarity NPC208193
0.8793 High Similarity NPC475182
0.8793 High Similarity NPC476544
0.8793 High Similarity NPC476545
0.8793 High Similarity NPC249553
0.8793 High Similarity NPC182900
0.8793 High Similarity NPC476543
0.8772 High Similarity NPC20979
0.8729 High Similarity NPC248202
0.8729 High Similarity NPC473474
0.8727 High Similarity NPC220427
0.8727 High Similarity NPC472988
0.8727 High Similarity NPC6931
0.8727 High Similarity NPC38217
0.8727 High Similarity NPC159005
0.8718 High Similarity NPC474423
0.8718 High Similarity NPC74259
0.8716 High Similarity NPC474569
0.8707 High Similarity NPC476670
0.8684 High Similarity NPC279638
0.8673 High Similarity NPC469348
0.8673 High Similarity NPC307642
0.8673 High Similarity NPC469347
0.8649 High Similarity NPC476835
0.8649 High Similarity NPC43976
0.8649 High Similarity NPC51925
0.8649 High Similarity NPC154085
0.8649 High Similarity NPC296761
0.8649 High Similarity NPC125361
0.8644 High Similarity NPC160084
0.8636 High Similarity NPC14946
0.8636 High Similarity NPC208650
0.8636 High Similarity NPC63368
0.8632 High Similarity NPC475590
0.8632 High Similarity NPC476672
0.8632 High Similarity NPC475419
0.8632 High Similarity NPC120390
0.8632 High Similarity NPC474908
0.8632 High Similarity NPC173555
0.8632 High Similarity NPC314535
0.8624 High Similarity NPC470885
0.8624 High Similarity NPC221562
0.8624 High Similarity NPC187400
0.8624 High Similarity NPC85593
0.8624 High Similarity NPC31430
0.8621 High Similarity NPC161738
0.8611 High Similarity NPC154452
0.8611 High Similarity NPC272015
0.8596 High Similarity NPC473882
0.8571 High Similarity NPC473505
0.8559 High Similarity NPC264336
0.8559 High Similarity NPC180183
0.8559 High Similarity NPC156789
0.8559 High Similarity NPC246124
0.8559 High Similarity NPC7213
0.8559 High Similarity NPC193893
0.8547 High Similarity NPC107607
0.8547 High Similarity NPC475629
0.8547 High Similarity NPC475556
0.8547 High Similarity NPC72260
0.8545 High Similarity NPC152584
0.8545 High Similarity NPC473199
0.8545 High Similarity NPC208594
0.8545 High Similarity NPC127801
0.8545 High Similarity NPC269627
0.8545 High Similarity NPC194842
0.8545 High Similarity NPC160816
0.8545 High Similarity NPC208477
0.8545 High Similarity NPC69737
0.8545 High Similarity NPC26798
0.8537 High Similarity NPC102015
0.8534 High Similarity NPC218093

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477807 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
0.8632 High Similarity NPD8379 Approved
0.8632 High Similarity NPD8335 Approved
0.8632 High Similarity NPD8296 Approved
0.8632 High Similarity NPD8378 Approved
0.8632 High Similarity NPD8380 Approved
0.8547 High Similarity NPD8377 Approved
0.8547 High Similarity NPD8294 Approved
0.8475 Intermediate Similarity NPD8033 Approved
0.822 Intermediate Similarity NPD7327 Approved
0.822 Intermediate Similarity NPD7328 Approved
0.8151 Intermediate Similarity NPD7516 Approved
0.7881 Intermediate Similarity NPD8133 Approved
0.7869 Intermediate Similarity NPD7503 Approved
0.7826 Intermediate Similarity NPD6412 Phase 2
0.7752 Intermediate Similarity NPD8450 Suspended
0.7706 Intermediate Similarity NPD8171 Discontinued
0.7674 Intermediate Similarity NPD8449 Approved
0.7619 Intermediate Similarity NPD7507 Approved
0.7578 Intermediate Similarity NPD7319 Approved
0.7542 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7736 Approved
0.746 Intermediate Similarity NPD8328 Phase 3
0.7422 Intermediate Similarity NPD8293 Discontinued
0.7398 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.735 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD6370 Approved
0.7167 Intermediate Similarity NPD6686 Approved
0.7165 Intermediate Similarity NPD8515 Approved
0.7165 Intermediate Similarity NPD8517 Approved
0.7165 Intermediate Similarity NPD8516 Approved
0.7132 Intermediate Similarity NPD7492 Approved
0.7087 Intermediate Similarity NPD6059 Approved
0.7087 Intermediate Similarity NPD6054 Approved
0.7077 Intermediate Similarity NPD6616 Approved
0.7031 Intermediate Similarity NPD8513 Phase 3
0.7023 Intermediate Similarity NPD7078 Approved
0.6992 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6935 Remote Similarity NPD6882 Approved
0.6935 Remote Similarity NPD8297 Approved
0.6923 Remote Similarity NPD6067 Discontinued
0.6899 Remote Similarity NPD6016 Approved
0.6899 Remote Similarity NPD6015 Approved
0.685 Remote Similarity NPD6009 Approved
0.6846 Remote Similarity NPD5988 Approved
0.6822 Remote Similarity NPD6319 Approved
0.6783 Remote Similarity NPD6399 Phase 3
0.678 Remote Similarity NPD7638 Approved
0.6748 Remote Similarity NPD7320 Approved
0.6746 Remote Similarity NPD4632 Approved
0.6736 Remote Similarity NPD7625 Phase 1
0.6723 Remote Similarity NPD7639 Approved
0.6723 Remote Similarity NPD7640 Approved
0.6721 Remote Similarity NPD6402 Approved
0.6721 Remote Similarity NPD6008 Approved
0.6721 Remote Similarity NPD7128 Approved
0.6721 Remote Similarity NPD5739 Approved
0.6721 Remote Similarity NPD6675 Approved
0.6694 Remote Similarity NPD6372 Approved
0.6694 Remote Similarity NPD6373 Approved
0.6637 Remote Similarity NPD7524 Approved
0.6613 Remote Similarity NPD6899 Approved
0.6613 Remote Similarity NPD6881 Approved
0.6606 Remote Similarity NPD6928 Phase 2
0.6593 Remote Similarity NPD6033 Approved
0.6587 Remote Similarity NPD6649 Approved
0.6587 Remote Similarity NPD6650 Approved
0.6587 Remote Similarity NPD8130 Phase 1
0.6555 Remote Similarity NPD6084 Phase 2
0.6555 Remote Similarity NPD6083 Phase 2
0.6542 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6532 Remote Similarity NPD5697 Approved
0.6532 Remote Similarity NPD5701 Approved
0.6518 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6508 Remote Similarity NPD7290 Approved
0.6508 Remote Similarity NPD6883 Approved
0.6508 Remote Similarity NPD7102 Approved
0.6462 Remote Similarity NPD7115 Discovery
0.6457 Remote Similarity NPD6847 Approved
0.6457 Remote Similarity NPD6617 Approved
0.6457 Remote Similarity NPD6869 Approved
0.6455 Remote Similarity NPD7525 Registered
0.6449 Remote Similarity NPD7339 Approved
0.6449 Remote Similarity NPD6942 Approved
0.6441 Remote Similarity NPD7748 Approved
0.6429 Remote Similarity NPD6012 Approved
0.6429 Remote Similarity NPD6014 Approved
0.6429 Remote Similarity NPD6695 Phase 3
0.6429 Remote Similarity NPD6013 Approved
0.6418 Remote Similarity NPD7604 Phase 2
0.6417 Remote Similarity NPD7902 Approved
0.641 Remote Similarity NPD8034 Phase 2
0.641 Remote Similarity NPD8035 Phase 2
0.641 Remote Similarity NPD7637 Suspended
0.6391 Remote Similarity NPD5983 Phase 2
0.6379 Remote Similarity NPD6051 Approved
0.6372 Remote Similarity NPD4786 Approved
0.6364 Remote Similarity NPD4225 Approved
0.6364 Remote Similarity NPD7645 Phase 2
0.6349 Remote Similarity NPD6011 Approved
0.6348 Remote Similarity NPD7750 Discontinued
0.6348 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6328 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6324 Remote Similarity NPD6336 Discontinued
0.6299 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6293 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6293 Remote Similarity NPD6903 Approved
0.6281 Remote Similarity NPD4755 Approved
0.6279 Remote Similarity NPD6053 Discontinued
0.6271 Remote Similarity NPD7515 Phase 2
0.6261 Remote Similarity NPD7146 Approved
0.6261 Remote Similarity NPD5330 Approved
0.6261 Remote Similarity NPD7521 Approved
0.6261 Remote Similarity NPD7334 Approved
0.6261 Remote Similarity NPD6684 Approved
0.6261 Remote Similarity NPD6409 Approved
0.6259 Remote Similarity NPD5956 Approved
0.625 Remote Similarity NPD4634 Approved
0.625 Remote Similarity NPD5695 Phase 3
0.625 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6232 Remote Similarity NPD8336 Approved
0.6232 Remote Similarity NPD8337 Approved
0.623 Remote Similarity NPD5696 Approved
0.6218 Remote Similarity NPD4202 Approved
0.6216 Remote Similarity NPD6929 Approved
0.621 Remote Similarity NPD7632 Discontinued
0.6195 Remote Similarity NPD3667 Approved
0.6179 Remote Similarity NPD5285 Approved
0.6179 Remote Similarity NPD5286 Approved
0.6179 Remote Similarity NPD4700 Approved
0.6179 Remote Similarity NPD4696 Approved
0.6174 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6167 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6167 Remote Similarity NPD7900 Approved
0.6161 Remote Similarity NPD6931 Approved
0.6161 Remote Similarity NPD6930 Phase 2
0.6159 Remote Similarity NPD8074 Phase 3
0.6136 Remote Similarity NPD6274 Approved
0.6129 Remote Similarity NPD5344 Discontinued
0.6124 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6119 Remote Similarity NPD7101 Approved
0.6119 Remote Similarity NPD7100 Approved
0.6102 Remote Similarity NPD4753 Phase 2
0.6102 Remote Similarity NPD5328 Approved
0.6098 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6094 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6091 Remote Similarity NPD6933 Approved
0.6087 Remote Similarity NPD3133 Approved
0.6087 Remote Similarity NPD3665 Phase 1
0.6087 Remote Similarity NPD3666 Approved
0.608 Remote Similarity NPD5224 Approved
0.608 Remote Similarity NPD5225 Approved
0.608 Remote Similarity NPD5226 Approved
0.608 Remote Similarity NPD4633 Approved
0.608 Remote Similarity NPD5211 Phase 2
0.6068 Remote Similarity NPD4251 Approved
0.6068 Remote Similarity NPD4250 Approved
0.6063 Remote Similarity NPD4767 Approved
0.6063 Remote Similarity NPD4768 Approved
0.6056 Remote Similarity NPD8338 Approved
0.6055 Remote Similarity NPD4785 Approved
0.6055 Remote Similarity NPD4784 Approved
0.6045 Remote Similarity NPD6335 Approved
0.6036 Remote Similarity NPD6925 Approved
0.6036 Remote Similarity NPD5776 Phase 2
0.6036 Remote Similarity NPD6932 Approved
0.6032 Remote Similarity NPD5175 Approved
0.6032 Remote Similarity NPD5174 Approved
0.6029 Remote Similarity NPD6909 Approved
0.6029 Remote Similarity NPD6908 Approved
0.6029 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6019 Remote Similarity NPD4243 Approved
0.6017 Remote Similarity NPD5737 Approved
0.6017 Remote Similarity NPD6672 Approved
0.6016 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6 Remote Similarity NPD6079 Approved
0.6 Remote Similarity NPD5223 Approved
0.6 Remote Similarity NPD7087 Discontinued
0.6 Remote Similarity NPD4159 Approved
0.5984 Remote Similarity NPD7991 Discontinued
0.5984 Remote Similarity NPD5141 Approved
0.5983 Remote Similarity NPD6098 Approved
0.5983 Remote Similarity NPD3618 Phase 1
0.5983 Remote Similarity NPD4249 Approved
0.5982 Remote Similarity NPD7145 Approved
0.597 Remote Similarity NPD6317 Approved
0.5969 Remote Similarity NPD4730 Approved
0.5969 Remote Similarity NPD4729 Approved
0.5966 Remote Similarity NPD6673 Approved
0.5966 Remote Similarity NPD6904 Approved
0.5966 Remote Similarity NPD6080 Approved
0.5948 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5929 Remote Similarity NPD4195 Approved
0.5929 Remote Similarity NPD6683 Phase 2
0.5926 Remote Similarity NPD6313 Approved
0.5926 Remote Similarity NPD6314 Approved
0.5917 Remote Similarity NPD7838 Discovery
0.5917 Remote Similarity NPD46 Approved
0.5917 Remote Similarity NPD6698 Approved
0.5909 Remote Similarity NPD6926 Approved
0.5909 Remote Similarity NPD6924 Approved

Structure

External Identifiers

PubChem CID   44575241
ChEMBL   CHEMBL499934
ZINC  

Physicochemical Properties

Molecular Weight:  1106.51
ALogP:  -6.7335
MLogP:  4.43
XLogP:  -0.893
# Rotatable Bonds:  31
Polar Surface Area:  381.59
# H-Bond Aceptor:  25
# H-Bond Donor:  13
# Rings:  10
# Heavy Atoms:  77

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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