Natural Product: NPC476513

Natural Product ID:  NPC476513
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C35H54O7
Standard InCHIKey:  ZNBLGYROZNSLLT-BQTIJYENSA-N
Standard InCHI:  InChI=1S/C35H54O7/c1-18(2)27-21-14-19(3)28-31(6)12-13-34-17-33(34)11-10-24(40-29-26(38)25(37)20(36)15-39-29)30(4,5)22(33)8-9-23(34)32(31,7)16-35(28,41-21)42-27/h19-29,36-38H,1,8-17H2,2-7H3/t19-,20-,21-,22+,23+,24+,25+,26-,27-,28-,29+,31-,32+,33-,34+,35-/m1/s1
Canonical SMILES:  O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@]13[C@@H]2[C@H](C)C[C@@H](O3)[C@H](O1)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
NPO39 Actaea asiatica Species Ranunculaceae Eukaryota roots, rhizomes PMID[17067171]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell Line MCF7 Homo sapiens IC50 = 19820 nM 17067171

  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 NPC476513 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
0.9314 High Similarity NPC54619
0.9223 High Similarity NPC49032
0.9223 High Similarity NPC51172
0.9223 High Similarity NPC125324
0.92 High Similarity NPC471112
0.9135 High Similarity NPC151134
0.9048 High Similarity NPC470867
0.9038 High Similarity NPC7213
0.901 High Similarity NPC31346
0.8962 High Similarity NPC13190
0.8932 High Similarity NPC475521
0.8911 High Similarity NPC91497
0.89 High Similarity NPC76486
0.8879 High Similarity NPC112274
0.8796 High Similarity NPC51154
0.8785 High Similarity NPC473021
0.8785 High Similarity NPC472987
0.8774 High Similarity NPC157530
0.8774 High Similarity NPC250089
0.8774 High Similarity NPC476835
0.8774 High Similarity NPC14630
0.8762 High Similarity NPC473469
0.8738 High Similarity NPC68630
0.8738 High Similarity NPC52585
0.8738 High Similarity NPC228049
0.8727 High Similarity NPC20979
0.8727 High Similarity NPC100048
0.8727 High Similarity NPC476690
0.8725 High Similarity NPC471247
0.8716 High Similarity NPC11548
0.8704 High Similarity NPC42171
0.8679 High Similarity NPC476538
0.8679 High Similarity NPC475634
0.8679 High Similarity NPC476541
0.8679 High Similarity NPC476540
0.8679 High Similarity NPC476539
0.8667 High Similarity NPC242748
0.8667 High Similarity NPC165405
0.8667 High Similarity NPC181845
0.8649 High Similarity NPC10366
0.8641 High Similarity NPC470168
0.8636 High Similarity NPC477030
0.8636 High Similarity NPC477029
0.8624 High Similarity NPC476693
0.8614 High Similarity NPC476510
0.8614 High Similarity NPC142264
0.8614 High Similarity NPC472989
0.8611 High Similarity NPC197231
0.8598 High Similarity NPC477026
0.8598 High Similarity NPC474573
0.8598 High Similarity NPC477027
0.8598 High Similarity NPC70204
0.8598 High Similarity NPC472901
0.8598 High Similarity NPC306131
0.8598 High Similarity NPC475670
0.8585 High Similarity NPC283829
0.8585 High Similarity NPC470432
0.8585 High Similarity NPC230507
0.8585 High Similarity NPC305423
0.8585 High Similarity NPC14704
0.8585 High Similarity NPC161676
0.8585 High Similarity NPC113044
0.8571 High Similarity NPC476361
0.8571 High Similarity NPC475365
0.8571 High Similarity NPC476360
0.8558 High Similarity NPC288694
0.8558 High Similarity NPC159036
0.8558 High Similarity NPC312553
0.8532 High Similarity NPC19888
0.8529 High Similarity NPC470028
0.8529 High Similarity NPC475207
0.8529 High Similarity NPC233649
0.8519 High Similarity NPC141433
0.8505 High Similarity NPC98696
0.8505 High Similarity NPC220427
0.85 High Similarity NPC473726
0.85 High Similarity NPC149400
0.85 High Similarity NPC88962
0.85 High Similarity NPC144790
0.8491 Intermediate Similarity NPC473923
0.8491 Intermediate Similarity NPC473476
0.8482 Intermediate Similarity NPC160888
0.8482 Intermediate Similarity NPC475403
0.8476 Intermediate Similarity NPC473020
0.8476 Intermediate Similarity NPC245280
0.8476 Intermediate Similarity NPC472252
0.8476 Intermediate Similarity NPC16520
0.8476 Intermediate Similarity NPC213190
0.8476 Intermediate Similarity NPC211879
0.8476 Intermediate Similarity NPC31907
0.8476 Intermediate Similarity NPC120123
0.8476 Intermediate Similarity NPC8039
0.8476 Intermediate Similarity NPC473198
0.8476 Intermediate Similarity NPC157659
0.8476 Intermediate Similarity NPC286969
0.8476 Intermediate Similarity NPC16573
0.8476 Intermediate Similarity NPC114874
0.8476 Intermediate Similarity NPC155010
0.8476 Intermediate Similarity NPC131479
0.8476 Intermediate Similarity NPC189852
0.8468 Intermediate Similarity NPC148965
0.8455 Intermediate Similarity NPC144068
0.8447 Intermediate Similarity NPC234287
0.8447 Intermediate Similarity NPC280825
0.844 Intermediate Similarity NPC475247
0.844 Intermediate Similarity NPC114188
0.844 Intermediate Similarity NPC294129
0.844 Intermediate Similarity NPC476547
0.8426 Intermediate Similarity NPC300557
0.8426 Intermediate Similarity NPC473570
0.8426 Intermediate Similarity NPC477809
0.8426 Intermediate Similarity NPC84956
0.8426 Intermediate Similarity NPC102016
0.8426 Intermediate Similarity NPC244086
0.8426 Intermediate Similarity NPC128133
0.8426 Intermediate Similarity NPC22779
0.8426 Intermediate Similarity NPC73243
0.8426 Intermediate Similarity NPC249265
0.8426 Intermediate Similarity NPC224098
0.8426 Intermediate Similarity NPC309278
0.8426 Intermediate Similarity NPC150372
0.8426 Intermediate Similarity NPC232054
0.8426 Intermediate Similarity NPC208383
0.8426 Intermediate Similarity NPC248746
0.8426 Intermediate Similarity NPC6806
0.8426 Intermediate Similarity NPC95051
0.8426 Intermediate Similarity NPC42482
0.8426 Intermediate Similarity NPC171073
0.8426 Intermediate Similarity NPC475550
0.8426 Intermediate Similarity NPC46190
0.8426 Intermediate Similarity NPC475333
0.8426 Intermediate Similarity NPC40440
0.8426 Intermediate Similarity NPC194207
0.8426 Intermediate Similarity NPC218571
0.8426 Intermediate Similarity NPC470433
0.8421 Intermediate Similarity NPC231518
0.8421 Intermediate Similarity NPC475219
0.8416 Intermediate Similarity NPC473851
0.8416 Intermediate Similarity NPC253268
0.8416 Intermediate Similarity NPC473774
0.8416 Intermediate Similarity NPC24960
0.8416 Intermediate Similarity NPC475436
0.8416 Intermediate Similarity NPC179859
0.8416 Intermediate Similarity NPC312678
0.8416 Intermediate Similarity NPC175
0.8416 Intermediate Similarity NPC252253
0.8416 Intermediate Similarity NPC291547
0.8416 Intermediate Similarity NPC174024
0.8416 Intermediate Similarity NPC131693
0.8416 Intermediate Similarity NPC45959
0.8411 Intermediate Similarity NPC226642
0.8411 Intermediate Similarity NPC231340
0.8411 Intermediate Similarity NPC470166
0.8407 Intermediate Similarity NPC229962
0.8407 Intermediate Similarity NPC292467
0.8407 Intermediate Similarity NPC55532
0.8407 Intermediate Similarity NPC30483
0.8407 Intermediate Similarity NPC476085
0.8407 Intermediate Similarity NPC32177
0.8407 Intermediate Similarity NPC469756
0.8407 Intermediate Similarity NPC236973
0.8407 Intermediate Similarity NPC473633
0.8407 Intermediate Similarity NPC470897
0.8407 Intermediate Similarity NPC195560
0.8396 Intermediate Similarity NPC221562
0.8396 Intermediate Similarity NPC93352
0.8396 Intermediate Similarity NPC273879
0.8396 Intermediate Similarity NPC187400
0.8396 Intermediate Similarity NPC470885
0.8396 Intermediate Similarity NPC165033
0.8396 Intermediate Similarity NPC471111
0.8381 Intermediate Similarity NPC177701
0.8381 Intermediate Similarity NPC136816
0.8378 Intermediate Similarity NPC477810
0.8365 Intermediate Similarity NPC473200
0.8365 Intermediate Similarity NPC7341
0.8365 Intermediate Similarity NPC282669
0.8364 Intermediate Similarity NPC263359
0.8364 Intermediate Similarity NPC244431
0.8364 Intermediate Similarity NPC210569
0.8364 Intermediate Similarity NPC32361
0.8364 Intermediate Similarity NPC31896
0.8349 Intermediate Similarity NPC191439
0.8349 Intermediate Similarity NPC87998
0.8349 Intermediate Similarity NPC247037
0.8349 Intermediate Similarity NPC224314
0.8349 Intermediate Similarity NPC170974
0.8349 Intermediate Similarity NPC222202
0.8349 Intermediate Similarity NPC269297
0.8349 Intermediate Similarity NPC477811
0.8349 Intermediate Similarity NPC103627
0.8349 Intermediate Similarity NPC23808
0.8348 Intermediate Similarity NPC193893
0.8333 Intermediate Similarity NPC475629
0.8333 Intermediate Similarity NPC473517
0.8333 Intermediate Similarity NPC72260
0.8333 Intermediate Similarity NPC50689
0.8333 Intermediate Similarity NPC30477
0.8333 Intermediate Similarity NPC108072
0.8333 Intermediate Similarity NPC473064

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476513 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
0.8421 Intermediate Similarity NPD8033 Approved
0.8333 Intermediate Similarity NPD8377 Approved
0.8333 Intermediate Similarity NPD8294 Approved
0.8317 Intermediate Similarity NPD8171 Discontinued
0.8261 Intermediate Similarity NPD8380 Approved
0.8261 Intermediate Similarity NPD8379 Approved
0.8261 Intermediate Similarity NPD8296 Approved
0.8261 Intermediate Similarity NPD8378 Approved
0.8261 Intermediate Similarity NPD8335 Approved
0.8125 Intermediate Similarity NPD8133 Approved
0.8 Intermediate Similarity NPD7327 Approved
0.8 Intermediate Similarity NPD7328 Approved
0.7931 Intermediate Similarity NPD7516 Approved
0.7568 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7541 Intermediate Similarity NPD7507 Approved
0.75 Intermediate Similarity NPD7503 Approved
0.7475 Intermediate Similarity NPD6928 Phase 2
0.736 Intermediate Similarity NPD7319 Approved
0.7281 Intermediate Similarity NPD6412 Phase 2
0.7054 Intermediate Similarity NPD8449 Approved
0.7008 Intermediate Similarity NPD7736 Approved
0.7 Intermediate Similarity NPD8450 Suspended
0.6885 Remote Similarity NPD8295 Clinical (unspecified phase)
0.688 Remote Similarity NPD6370 Approved
0.6864 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6814 Remote Similarity NPD7638 Approved
0.6797 Remote Similarity NPD8293 Discontinued
0.678 Remote Similarity NPD6686 Approved
0.6754 Remote Similarity NPD7640 Approved
0.6754 Remote Similarity NPD7639 Approved
0.672 Remote Similarity NPD6054 Approved
0.672 Remote Similarity NPD6059 Approved
0.6696 Remote Similarity NPD7991 Discontinued
0.6693 Remote Similarity NPD8328 Phase 3
0.6643 Remote Similarity NPD7625 Phase 1
0.6635 Remote Similarity NPD7525 Registered
0.6577 Remote Similarity NPD8034 Phase 2
0.6577 Remote Similarity NPD8035 Phase 2
0.6562 Remote Similarity NPD6067 Discontinued
0.6535 Remote Similarity NPD6015 Approved
0.6535 Remote Similarity NPD8516 Approved
0.6535 Remote Similarity NPD8517 Approved
0.6535 Remote Similarity NPD8515 Approved
0.6535 Remote Similarity NPD8513 Phase 3
0.6535 Remote Similarity NPD6016 Approved
0.6514 Remote Similarity NPD7524 Approved
0.6512 Remote Similarity NPD7492 Approved
0.6484 Remote Similarity NPD5988 Approved
0.6462 Remote Similarity NPD6616 Approved
0.6412 Remote Similarity NPD7078 Approved
0.641 Remote Similarity NPD4159 Approved
0.6389 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6381 Remote Similarity NPD7645 Phase 2
0.6356 Remote Similarity NPD7632 Discontinued
0.6349 Remote Similarity NPD7115 Discovery
0.633 Remote Similarity NPD7520 Clinical (unspecified phase)
0.63 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6695 Phase 3
0.625 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6241 Remote Similarity NPD6033 Approved
0.6239 Remote Similarity NPD4225 Approved
0.623 Remote Similarity NPD5345 Clinical (unspecified phase)
0.622 Remote Similarity NPD6009 Approved
0.6216 Remote Similarity NPD7750 Discontinued
0.6216 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6214 Remote Similarity NPD1810 Approved
0.6214 Remote Similarity NPD1811 Approved
0.621 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6198 Remote Similarity NPD6008 Approved
0.6179 Remote Similarity NPD4061 Clinical (unspecified phase)
0.616 Remote Similarity NPD6882 Approved
0.616 Remote Similarity NPD8297 Approved
0.6154 Remote Similarity NPD7339 Approved
0.6154 Remote Similarity NPD6942 Approved
0.6111 Remote Similarity NPD4632 Approved
0.6098 Remote Similarity NPD7320 Approved
0.6077 Remote Similarity NPD6319 Approved
0.6075 Remote Similarity NPD6929 Approved
0.6066 Remote Similarity NPD7128 Approved
0.6066 Remote Similarity NPD5739 Approved
0.6066 Remote Similarity NPD6675 Approved
0.6066 Remote Similarity NPD6402 Approved
0.6061 Remote Similarity NPD7604 Phase 2
0.6019 Remote Similarity NPD6931 Approved
0.6019 Remote Similarity NPD6930 Phase 2
0.6016 Remote Similarity NPD6940 Discontinued
0.6 Remote Similarity NPD5344 Discontinued
0.5968 Remote Similarity NPD6899 Approved
0.5968 Remote Similarity NPD6881 Approved
0.5965 Remote Similarity NPD6051 Approved
0.5963 Remote Similarity NPD6902 Approved
0.5952 Remote Similarity NPD8130 Phase 1
0.5948 Remote Similarity NPD6399 Phase 3
0.5943 Remote Similarity NPD6933 Approved
0.5922 Remote Similarity NPD2687 Approved
0.5922 Remote Similarity NPD2686 Approved
0.5922 Remote Similarity NPD2254 Approved
0.592 Remote Similarity NPD6373 Approved
0.592 Remote Similarity NPD6372 Approved
0.5906 Remote Similarity NPD6053 Discontinued
0.5897 Remote Similarity NPD7748 Approved
0.5888 Remote Similarity NPD5776 Phase 2
0.5888 Remote Similarity NPD6925 Approved
0.5887 Remote Similarity NPD5701 Approved
0.5887 Remote Similarity NPD5697 Approved
0.5882 Remote Similarity NPD7902 Approved
0.5882 Remote Similarity NPD4755 Approved
0.5873 Remote Similarity NPD4634 Approved
0.5873 Remote Similarity NPD6883 Approved
0.5873 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5873 Remote Similarity NPD7290 Approved
0.5873 Remote Similarity NPD7102 Approved
0.5872 Remote Similarity NPD4748 Discontinued
0.5862 Remote Similarity NPD7087 Discontinued
0.5856 Remote Similarity NPD4788 Approved
0.5847 Remote Similarity NPD6356 Clinical (unspecified phase)
0.584 Remote Similarity NPD8174 Phase 2
0.5833 Remote Similarity NPD6115 Approved
0.5833 Remote Similarity NPD7145 Approved
0.5833 Remote Similarity NPD6118 Approved
0.5833 Remote Similarity NPD6697 Approved
0.5833 Remote Similarity NPD6114 Approved
0.5827 Remote Similarity NPD6650 Approved
0.5827 Remote Similarity NPD6847 Approved
0.5827 Remote Similarity NPD6649 Approved
0.5827 Remote Similarity NPD6617 Approved
0.5827 Remote Similarity NPD6869 Approved
0.582 Remote Similarity NPD5211 Phase 2
0.5812 Remote Similarity NPD4202 Approved
0.5809 Remote Similarity NPD8074 Phase 3
0.5804 Remote Similarity NPD4786 Approved
0.5797 Remote Similarity NPD5956 Approved
0.5794 Remote Similarity NPD6013 Approved
0.5794 Remote Similarity NPD6014 Approved
0.5794 Remote Similarity NPD6012 Approved
0.5789 Remote Similarity NPD5983 Phase 2
0.5785 Remote Similarity NPD5285 Approved
0.5785 Remote Similarity NPD4700 Approved
0.5785 Remote Similarity NPD5286 Approved
0.5785 Remote Similarity NPD4696 Approved
0.5776 Remote Similarity NPD3168 Discontinued
0.5769 Remote Similarity NPD4787 Phase 1
0.5755 Remote Similarity NPD4785 Approved
0.5755 Remote Similarity NPD6924 Approved
0.5755 Remote Similarity NPD6926 Approved
0.5755 Remote Similarity NPD4784 Approved
0.5752 Remote Similarity NPD6893 Approved
0.575 Remote Similarity NPD6084 Phase 2
0.575 Remote Similarity NPD6083 Phase 2
0.5748 Remote Similarity NPD6371 Approved
0.5746 Remote Similarity NPD5125 Phase 3
0.5746 Remote Similarity NPD5126 Approved
0.5741 Remote Similarity NPD6932 Approved
0.5741 Remote Similarity NPD6116 Phase 1
0.5735 Remote Similarity NPD6336 Discontinued
0.5727 Remote Similarity NPD7514 Phase 3
0.5726 Remote Similarity NPD7515 Phase 2
0.5726 Remote Similarity NPD7637 Suspended
0.5726 Remote Similarity NPD5141 Approved
0.5714 Remote Similarity NPD4243 Approved
0.5714 Remote Similarity NPD3669 Approved
0.5714 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6011 Approved
0.5706 Remote Similarity NPD7799 Discontinued
0.5703 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5702 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5691 Remote Similarity NPD5226 Approved
0.5691 Remote Similarity NPD4633 Approved
0.5691 Remote Similarity NPD5224 Approved
0.5691 Remote Similarity NPD5225 Approved
0.569 Remote Similarity NPD5328 Approved
0.568 Remote Similarity NPD6640 Phase 3
0.5672 Remote Similarity NPD6921 Approved
0.5656 Remote Similarity NPD6648 Approved
0.5648 Remote Similarity NPD6117 Approved
0.5645 Remote Similarity NPD5175 Approved
0.5645 Remote Similarity NPD5174 Approved
0.5641 Remote Similarity NPD6698 Approved
0.5641 Remote Similarity NPD46 Approved
0.5641 Remote Similarity NPD7838 Discovery
0.5636 Remote Similarity NPD6683 Phase 2
0.5635 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5635 Remote Similarity NPD7899 Clinical (unspecified phase)
0.563 Remote Similarity NPD7901 Clinical (unspecified phase)
0.563 Remote Similarity NPD7900 Approved
0.5625 Remote Similarity NPD3667 Approved
0.5619 Remote Similarity NPD7532 Clinical (unspecified phase)
0.561 Remote Similarity NPD5223 Approved
0.5603 Remote Similarity NPD7513 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44559106
ChEMBL   CHEMBL504017
ZINC  

Physicochemical Properties

Molecular Weight:  586.39
ALogP:  0.7589
MLogP:  4.54
XLogP:  7.203
# Rotatable Bonds:  12
Polar Surface Area:  97.61
# H-Bond Aceptor:  7
# H-Bond Donor:  3
# Rings:  8
# Heavy Atoms:  42

Download Data

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