Natural Product: NPC472003

Natural Product ID:  NPC472003
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H26O9
Standard InCHIKey:  WTELTUSRXDOCFZ-UVBMKRHLSA-N
Standard InCHI:  InChI=1S/C20H26O9/c1-7-4-10(21)12(22)17(3)9(7)5-11-18-6-28-16(25)19(26,15(17)18)8(2)20(18,27)13(23)14(24)29-11/h8,10-13,15,21-23,26-27H,4-6H2,1-3H3/t8-,10-,11+,12+,13-,15?,17+,18+,19+,20-/m0/s1
Canonical SMILES:  O[C@H]1CC(=C2[C@@]([C@@H]1O)(C)C1[C@@]3(O)C(=O)OC[C@]41[C@@H](C2)OC(=O)[C@@H]([C@]4([C@H]3C)O)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
NPO9965 Eurycoma longifolia Species Simaroubaceae Eukaryota roots PMID[25066952]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT165 Cell Line HeLa Homo sapiens Activity = 103.2 % 8277313
NPT165 Cell Line HeLa Homo sapiens Activity = 105.4 % Open TG-GATES in vivo data: Hematology
NPT81 Cell Line A549 Homo sapiens Activity = 103 % 19124662
NPT81 Cell Line A549 Homo sapiens Activity = 103 % 20627740
NPT165 Cell Line HeLa Homo sapiens Activity = 105.5 % 9514009
NPT81 Cell Line A549 Homo sapiens Activity = 103 % 19738026

  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 NPC472003 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
0.8899 High Similarity NPC194100
0.8829 High Similarity NPC470171
0.8468 Intermediate Similarity NPC280782
0.8462 Intermediate Similarity NPC473255
0.8393 Intermediate Similarity NPC194273
0.8378 Intermediate Similarity NPC56025
0.8362 Intermediate Similarity NPC470921
0.8333 Intermediate Similarity NPC470854
0.8333 Intermediate Similarity NPC474654
0.8333 Intermediate Similarity NPC470775
0.8333 Intermediate Similarity NPC122033
0.8333 Intermediate Similarity NPC176513
0.8333 Intermediate Similarity NPC97908
0.8333 Intermediate Similarity NPC287343
0.8319 Intermediate Similarity NPC268238
0.8319 Intermediate Similarity NPC473265
0.8319 Intermediate Similarity NPC243354
0.8319 Intermediate Similarity NPC143268
0.8319 Intermediate Similarity NPC470882
0.8319 Intermediate Similarity NPC45218
0.8319 Intermediate Similarity NPC323821
0.8305 Intermediate Similarity NPC130229
0.8276 Intermediate Similarity NPC476849
0.8276 Intermediate Similarity NPC471406
0.8261 Intermediate Similarity NPC17772
0.8261 Intermediate Similarity NPC470776
0.8257 Intermediate Similarity NPC475494
0.8246 Intermediate Similarity NPC173686
0.8246 Intermediate Similarity NPC16081
0.8241 Intermediate Similarity NPC218513
0.8241 Intermediate Similarity NPC55954
0.8235 Intermediate Similarity NPC104427
0.823 Intermediate Similarity NPC320118
0.823 Intermediate Similarity NPC7921
0.823 Intermediate Similarity NPC208998
0.823 Intermediate Similarity NPC49451
0.8214 Intermediate Similarity NPC477073
0.8214 Intermediate Similarity NPC213320
0.8198 Intermediate Similarity NPC477069
0.8198 Intermediate Similarity NPC477070
0.8197 Intermediate Similarity NPC473519
0.8197 Intermediate Similarity NPC473805
0.819 Intermediate Similarity NPC470777
0.819 Intermediate Similarity NPC473203
0.8182 Intermediate Similarity NPC470880
0.8167 Intermediate Similarity NPC2757
0.8167 Intermediate Similarity NPC473253
0.8167 Intermediate Similarity NPC292290
0.8158 Intermediate Similarity NPC473898
0.8148 Intermediate Similarity NPC296879
0.8148 Intermediate Similarity NPC471119
0.8142 Intermediate Similarity NPC474927
0.8142 Intermediate Similarity NPC473397
0.8136 Intermediate Similarity NPC65858
0.8136 Intermediate Similarity NPC269642
0.813 Intermediate Similarity NPC102015
0.8125 Intermediate Similarity NPC90630
0.8125 Intermediate Similarity NPC475243
0.812 Intermediate Similarity NPC472004
0.8108 Intermediate Similarity NPC94529
0.8108 Intermediate Similarity NPC293850
0.8103 Intermediate Similarity NPC204552
0.8103 Intermediate Similarity NPC297179
0.8103 Intermediate Similarity NPC251310
0.8103 Intermediate Similarity NPC188667
0.8091 Intermediate Similarity NPC470587
0.8091 Intermediate Similarity NPC196528
0.8087 Intermediate Similarity NPC96312
0.8087 Intermediate Similarity NPC40632
0.8087 Intermediate Similarity NPC474734
0.8087 Intermediate Similarity NPC328374
0.8087 Intermediate Similarity NPC251236
0.8083 Intermediate Similarity NPC47113
0.8083 Intermediate Similarity NPC174367
0.8073 Intermediate Similarity NPC471253
0.8073 Intermediate Similarity NPC117185
0.8073 Intermediate Similarity NPC159442
0.807 Intermediate Similarity NPC132668
0.807 Intermediate Similarity NPC477074
0.8067 Intermediate Similarity NPC43252
0.8067 Intermediate Similarity NPC135038
0.8053 Intermediate Similarity NPC146945
0.8053 Intermediate Similarity NPC171888
0.8053 Intermediate Similarity NPC471243
0.8051 Intermediate Similarity NPC477046
0.8051 Intermediate Similarity NPC75417
0.8051 Intermediate Similarity NPC187950
0.8051 Intermediate Similarity NPC102822
0.8051 Intermediate Similarity NPC278163
0.8036 Intermediate Similarity NPC102741
0.8036 Intermediate Similarity NPC218853
0.8034 Intermediate Similarity NPC319570
0.8018 Intermediate Similarity NPC59530
0.8017 Intermediate Similarity NPC473590
0.8017 Intermediate Similarity NPC218970
0.8 Intermediate Similarity NPC471293
0.8 Intermediate Similarity NPC475036
0.8 Intermediate Similarity NPC178289
0.8 Intermediate Similarity NPC96268
0.8 Intermediate Similarity NPC469790
0.8 Intermediate Similarity NPC473798
0.8 Intermediate Similarity NPC116024
0.7983 Intermediate Similarity NPC222688
0.7983 Intermediate Similarity NPC156789
0.7983 Intermediate Similarity NPC131824
0.7983 Intermediate Similarity NPC107493
0.7982 Intermediate Similarity NPC289312
0.7982 Intermediate Similarity NPC473352
0.7982 Intermediate Similarity NPC475558
0.7982 Intermediate Similarity NPC233003
0.7982 Intermediate Similarity NPC470172
0.7982 Intermediate Similarity NPC473788
0.7982 Intermediate Similarity NPC11252
0.7982 Intermediate Similarity NPC126691
0.7982 Intermediate Similarity NPC302146
0.7982 Intermediate Similarity NPC40608
0.7967 Intermediate Similarity NPC173347
0.7966 Intermediate Similarity NPC112038
0.7966 Intermediate Similarity NPC476961
0.7966 Intermediate Similarity NPC251226
0.7965 Intermediate Similarity NPC137104
0.7965 Intermediate Similarity NPC320383
0.7965 Intermediate Similarity NPC85391
0.7965 Intermediate Similarity NPC474786
0.7965 Intermediate Similarity NPC250956
0.7965 Intermediate Similarity NPC471093
0.7951 Intermediate Similarity NPC311534
0.7949 Intermediate Similarity NPC475632
0.7949 Intermediate Similarity NPC86020
0.7946 Intermediate Similarity NPC89860
0.7946 Intermediate Similarity NPC471094
0.7946 Intermediate Similarity NPC473410
0.7946 Intermediate Similarity NPC189663
0.7946 Intermediate Similarity NPC469984
0.7934 Intermediate Similarity NPC273962
0.7931 Intermediate Similarity NPC152199
0.7931 Intermediate Similarity NPC259306
0.7931 Intermediate Similarity NPC207217
0.7931 Intermediate Similarity NPC88945
0.7931 Intermediate Similarity NPC134869
0.7931 Intermediate Similarity NPC474046
0.7931 Intermediate Similarity NPC470628
0.7931 Intermediate Similarity NPC235539
0.7928 Intermediate Similarity NPC231530
0.7928 Intermediate Similarity NPC181357
0.7928 Intermediate Similarity NPC278628
0.7928 Intermediate Similarity NPC472655
0.7917 Intermediate Similarity NPC67251
0.7917 Intermediate Similarity NPC267822
0.7917 Intermediate Similarity NPC228701
0.7917 Intermediate Similarity NPC160084
0.7913 Intermediate Similarity NPC250109
0.7913 Intermediate Similarity NPC52634
0.7913 Intermediate Similarity NPC471252
0.7913 Intermediate Similarity NPC202889
0.7913 Intermediate Similarity NPC962
0.7913 Intermediate Similarity NPC251309
0.7909 Intermediate Similarity NPC473406
0.7909 Intermediate Similarity NPC191892
0.7903 Intermediate Similarity NPC471855
0.7899 Intermediate Similarity NPC471999
0.7899 Intermediate Similarity NPC475182
0.7899 Intermediate Similarity NPC241310
0.7899 Intermediate Similarity NPC258789
0.7899 Intermediate Similarity NPC194310
0.7899 Intermediate Similarity NPC159456
0.7899 Intermediate Similarity NPC46570
0.7899 Intermediate Similarity NPC47567
0.7899 Intermediate Similarity NPC131841
0.7899 Intermediate Similarity NPC412
0.7899 Intermediate Similarity NPC472000
0.7899 Intermediate Similarity NPC258815
0.7899 Intermediate Similarity NPC169727
0.7899 Intermediate Similarity NPC4021
0.7895 Intermediate Similarity NPC201992
0.7895 Intermediate Similarity NPC29505
0.789 Intermediate Similarity NPC298266
0.789 Intermediate Similarity NPC259654
0.7886 Intermediate Similarity NPC231529
0.7881 Intermediate Similarity NPC214484
0.7881 Intermediate Similarity NPC475171
0.7881 Intermediate Similarity NPC469488
0.7881 Intermediate Similarity NPC258592
0.7881 Intermediate Similarity NPC208381
0.7881 Intermediate Similarity NPC309780
0.7881 Intermediate Similarity NPC39211
0.7881 Intermediate Similarity NPC180550
0.7881 Intermediate Similarity NPC35405
0.7881 Intermediate Similarity NPC473884
0.7881 Intermediate Similarity NPC61520
0.7881 Intermediate Similarity NPC469945
0.7881 Intermediate Similarity NPC11551
0.7881 Intermediate Similarity NPC472949
0.7881 Intermediate Similarity NPC114441
0.7881 Intermediate Similarity NPC5292
0.7881 Intermediate Similarity NPC157868
0.7881 Intermediate Similarity NPC178548
0.7881 Intermediate Similarity NPC6377
0.7881 Intermediate Similarity NPC475041
0.7876 Intermediate Similarity NPC470615

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472003 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
0.8276 Intermediate Similarity NPD6319 Approved
0.8174 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7913 Intermediate Similarity NPD4632 Approved
0.7876 Intermediate Similarity NPD6373 Approved
0.7876 Intermediate Similarity NPD6372 Approved
0.7826 Intermediate Similarity NPD8297 Approved
0.7768 Intermediate Similarity NPD5739 Approved
0.7768 Intermediate Similarity NPD6675 Approved
0.7768 Intermediate Similarity NPD6402 Approved
0.7768 Intermediate Similarity NPD7128 Approved
0.7739 Intermediate Similarity NPD6649 Approved
0.7739 Intermediate Similarity NPD6650 Approved
0.7705 Intermediate Similarity NPD7492 Approved
0.7699 Intermediate Similarity NPD5697 Approved
0.7699 Intermediate Similarity NPD5701 Approved
0.7667 Intermediate Similarity NPD6054 Approved
0.7667 Intermediate Similarity NPD6059 Approved
0.7661 Intermediate Similarity NPD7736 Approved
0.7652 Intermediate Similarity NPD4634 Approved
0.7642 Intermediate Similarity NPD6616 Approved
0.7632 Intermediate Similarity NPD6881 Approved
0.7632 Intermediate Similarity NPD6899 Approved
0.7632 Intermediate Similarity NPD7320 Approved
0.7623 Intermediate Similarity NPD8328 Phase 3
0.7603 Intermediate Similarity NPD6015 Approved
0.7603 Intermediate Similarity NPD6016 Approved
0.76 Intermediate Similarity NPD7319 Approved
0.7581 Intermediate Similarity NPD7078 Approved
0.7581 Intermediate Similarity NPD8293 Discontinued
0.7565 Intermediate Similarity NPD6013 Approved
0.7565 Intermediate Similarity NPD6012 Approved
0.7565 Intermediate Similarity NPD6014 Approved
0.7563 Intermediate Similarity NPD6009 Approved
0.7541 Intermediate Similarity NPD5988 Approved
0.7541 Intermediate Similarity NPD6370 Approved
0.7521 Intermediate Similarity NPD6882 Approved
0.75 Intermediate Similarity NPD7290 Approved
0.75 Intermediate Similarity NPD6883 Approved
0.75 Intermediate Similarity NPD7102 Approved
0.75 Intermediate Similarity NPD7507 Approved
0.7478 Intermediate Similarity NPD6011 Approved
0.7478 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7459 Intermediate Similarity NPD5983 Phase 2
0.7456 Intermediate Similarity NPD6008 Approved
0.7455 Intermediate Similarity NPD4755 Approved
0.7436 Intermediate Similarity NPD6617 Approved
0.7436 Intermediate Similarity NPD6869 Approved
0.7436 Intermediate Similarity NPD6847 Approved
0.7436 Intermediate Similarity NPD8130 Phase 1
0.7414 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7339 Intermediate Similarity NPD7604 Phase 2
0.7321 Intermediate Similarity NPD5285 Approved
0.7321 Intermediate Similarity NPD5286 Approved
0.7321 Intermediate Similarity NPD4700 Approved
0.7321 Intermediate Similarity NPD4696 Approved
0.7288 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD7115 Discovery
0.7257 Intermediate Similarity NPD1700 Approved
0.7241 Intermediate Similarity NPD6412 Phase 2
0.7222 Intermediate Similarity NPD6336 Discontinued
0.7193 Intermediate Similarity NPD4633 Approved
0.7193 Intermediate Similarity NPD5224 Approved
0.7193 Intermediate Similarity NPD5225 Approved
0.7193 Intermediate Similarity NPD5226 Approved
0.7193 Intermediate Similarity NPD5211 Phase 2
0.719 Intermediate Similarity NPD6274 Approved
0.7177 Intermediate Similarity NPD8033 Approved
0.7167 Intermediate Similarity NPD8133 Approved
0.7155 Intermediate Similarity NPD4767 Approved
0.7155 Intermediate Similarity NPD4768 Approved
0.7143 Intermediate Similarity NPD6083 Phase 2
0.7143 Intermediate Similarity NPD6084 Phase 2
0.713 Intermediate Similarity NPD5174 Approved
0.713 Intermediate Similarity NPD5175 Approved
0.7119 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD5695 Phase 3
0.7109 Intermediate Similarity NPD6033 Approved
0.7105 Intermediate Similarity NPD5223 Approved
0.7091 Intermediate Similarity NPD6399 Phase 3
0.708 Intermediate Similarity NPD5696 Approved
0.7069 Intermediate Similarity NPD5141 Approved
0.7059 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.704 Intermediate Similarity NPD8516 Approved
0.704 Intermediate Similarity NPD8513 Phase 3
0.704 Intermediate Similarity NPD8515 Approved
0.704 Intermediate Similarity NPD8517 Approved
0.7034 Intermediate Similarity NPD4729 Approved
0.7034 Intermediate Similarity NPD4730 Approved
0.7016 Intermediate Similarity NPD7101 Approved
0.7016 Intermediate Similarity NPD7100 Approved
0.7 Intermediate Similarity NPD6411 Approved
0.6992 Remote Similarity NPD6317 Approved
0.6983 Remote Similarity NPD4754 Approved
0.696 Remote Similarity NPD8377 Approved
0.696 Remote Similarity NPD8294 Approved
0.6942 Remote Similarity NPD6053 Discontinued
0.6935 Remote Similarity NPD6313 Approved
0.6935 Remote Similarity NPD7327 Approved
0.6935 Remote Similarity NPD6314 Approved
0.6935 Remote Similarity NPD6335 Approved
0.6935 Remote Similarity NPD7328 Approved
0.6923 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6917 Remote Similarity NPD5247 Approved
0.6917 Remote Similarity NPD5251 Approved
0.6917 Remote Similarity NPD5248 Approved
0.6917 Remote Similarity NPD5249 Phase 3
0.6917 Remote Similarity NPD5250 Approved
0.6905 Remote Similarity NPD6908 Approved
0.6905 Remote Similarity NPD6909 Approved
0.6905 Remote Similarity NPD8378 Approved
0.6905 Remote Similarity NPD8335 Approved
0.6905 Remote Similarity NPD8380 Approved
0.6905 Remote Similarity NPD6921 Approved
0.6905 Remote Similarity NPD8379 Approved
0.6905 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6905 Remote Similarity NPD8296 Approved
0.6903 Remote Similarity NPD4697 Phase 3
0.6891 Remote Similarity NPD5128 Approved
0.688 Remote Similarity NPD7516 Approved
0.6847 Remote Similarity NPD8035 Phase 2
0.6847 Remote Similarity NPD8034 Phase 2
0.6818 Remote Similarity NPD4753 Phase 2
0.6818 Remote Similarity NPD6101 Approved
0.6818 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6807 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6807 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6786 Remote Similarity NPD4202 Approved
0.6783 Remote Similarity NPD4225 Approved
0.6783 Remote Similarity NPD7638 Approved
0.6772 Remote Similarity NPD7503 Approved
0.6754 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6754 Remote Similarity NPD5222 Approved
0.6754 Remote Similarity NPD5221 Approved
0.675 Remote Similarity NPD6686 Approved
0.6724 Remote Similarity NPD7640 Approved
0.6724 Remote Similarity NPD7639 Approved
0.6721 Remote Similarity NPD5215 Approved
0.6721 Remote Similarity NPD5217 Approved
0.6721 Remote Similarity NPD5216 Approved
0.6721 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6696 Remote Similarity NPD5173 Approved
0.6667 Remote Similarity NPD4629 Approved
0.6667 Remote Similarity NPD5328 Approved
0.6667 Remote Similarity NPD5210 Approved
0.6641 Remote Similarity NPD8074 Phase 3
0.6639 Remote Similarity NPD5135 Approved
0.6639 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6639 Remote Similarity NPD5169 Approved
0.6639 Remote Similarity NPD6371 Approved
0.6639 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6639 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6637 Remote Similarity NPD5779 Approved
0.6637 Remote Similarity NPD5778 Approved
0.661 Remote Similarity NPD7632 Discontinued
0.6606 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6585 Remote Similarity NPD5127 Approved
0.6579 Remote Similarity NPD5282 Discontinued
0.6552 Remote Similarity NPD7902 Approved
0.6549 Remote Similarity NPD7983 Approved
0.6549 Remote Similarity NPD5284 Approved
0.6549 Remote Similarity NPD6079 Approved
0.6549 Remote Similarity NPD5281 Approved
0.6545 Remote Similarity NPD6098 Approved
0.6545 Remote Similarity NPD3618 Phase 1
0.6545 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6522 Remote Similarity NPD6333 Approved
0.6522 Remote Similarity NPD6334 Approved
0.6522 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6518 Remote Similarity NPD6080 Approved
0.6518 Remote Similarity NPD6904 Approved
0.6518 Remote Similarity NPD6673 Approved
0.6514 Remote Similarity NPD4786 Approved
0.6508 Remote Similarity NPD6868 Approved
0.6493 Remote Similarity NPD5956 Approved
0.6484 Remote Similarity NPD4522 Approved
0.6481 Remote Similarity NPD3667 Approved
0.6481 Remote Similarity NPD6435 Approved
0.646 Remote Similarity NPD5692 Phase 3
0.6444 Remote Similarity NPD7260 Phase 2
0.6442 Remote Similarity NPD3702 Approved
0.6435 Remote Similarity NPD7748 Approved
0.6429 Remote Similarity NPD5737 Approved
0.6429 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6429 Remote Similarity NPD5167 Approved
0.6429 Remote Similarity NPD6672 Approved
0.6415 Remote Similarity NPD6114 Approved
0.6415 Remote Similarity NPD6697 Approved
0.6415 Remote Similarity NPD6115 Approved
0.6415 Remote Similarity NPD6118 Approved
0.6404 Remote Similarity NPD7637 Suspended
0.6404 Remote Similarity NPD5693 Phase 1
0.6404 Remote Similarity NPD7515 Phase 2
0.6404 Remote Similarity NPD5694 Approved
0.6404 Remote Similarity NPD6050 Approved
0.6397 Remote Similarity NPD6845 Suspended
0.6396 Remote Similarity NPD6409 Approved
0.6396 Remote Similarity NPD7334 Approved
0.6396 Remote Similarity NPD6684 Approved
0.6396 Remote Similarity NPD5330 Approved
0.6396 Remote Similarity NPD5279 Phase 3

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3317742
ZINC  

Physicochemical Properties

Molecular Weight:  410.16
ALogP:  -2.4725
MLogP:  2.67
XLogP:  -1.407
# Rotatable Bonds:  8
Polar Surface Area:  153.75
# H-Bond Aceptor:  9
# H-Bond Donor:  5
# Rings:  5
# Heavy Atoms:  29

Download Data

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