Natural Product: NPC59006

Natural Product ID:  NPC59006
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C23H34O4
Standard InCHIKey:  PIAIPQKSLMXABP-PRMJRJGLSA-N
Standard InCHI:  InChI=1S/C23H34O4/c1-12-22(26-12)17-11-18-23(27-19(22)25-18)16-5-4-13-10-14(24)6-8-20(13,2)15(16)7-9-21(17,23)3/h12-19,24H,4-11H2,1-3H3/t12-,13+,14-,15-,16+,17-,18+,19+,20-,21+,22-,23+/m0/s1
Canonical SMILES:  O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@H]1O[C@@H]3C[C@@H]2[C@@]21O[C@H]2C)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
NPO11981 Bufo gargarizans Species Bufonidae Eukaryota venom PMID[24050254]
NPO5177 Lecanora conizaeoides Species Lecanoraceae Eukaryota UNPD*
NPO11885 Dysoxylum lenticellatum Species Meliaceae Eukaryota UNPD*
NPO6011 Pleurotus citrinopileatus Species Pleurotaceae Eukaryota UNPD*
NPO18636 Hesperocyparis macrocarpa Species Cupressaceae Eukaryota UNPD*
NPO9398 Cortinarius rubellus Species Cortinariaceae Eukaryota UNPD*
NPO664 Potentilla multifida Species Rosaceae Eukaryota UNPD*
NPO7543 Haplopappus venetus Species Asteraceae Eukaryota UNPD*
NPO7884 Centaurea amara Species Asteraceae Eukaryota UNPD*
NPO223 Rhaponticum carthamoides Species Asteraceae Eukaryota UNPD*
NPO2917 Artemisia oranensis Species Asteraceae Eukaryota UNPD*
NPO10043 Phebalium ozothamnoides Species Rutaceae Eukaryota UNPD*
NPO6887 Lytanthus salicinus NA NA NA UNPD*
NPO12952 Cabucala madagascariensis Species Apocynaceae Eukaryota UNPD*
NPO12250 Strychnos fendleri Species Loganiaceae Eukaryota UNPD*
NPO10672 Vitex megapotamica Species Lamiaceae Eukaryota UNPD*
NPO12012 Saururus cernuus Species Saururaceae Eukaryota UNPD*
NPO9576 Bufo bufo Species Bufonidae Eukaryota UNPD*
NPO2498 Kochia trichophylla Species Chenopodiaceae Eukaryota UNPD*
NPO21463 Aruncus dioicus Species Rosaceae Eukaryota UNPD*
NPO3983 Piper futokadsura Species Piperaceae Eukaryota UNPD*
NPO4797 Gavia immer Species Gaviidae Eukaryota UNPD*
NPO12735 Halimeda macroloba Species Halimedaceae Eukaryota UNPD*
NPO26231 Vicia villosa Species Fabaceae Eukaryota UNPD*
NPO19205 Buxus sempervirens Species Buxaceae Eukaryota UNPD*
NPO11515 Streptomyces plumbeus Species Streptomycetaceae Bacteria UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 100000 nM 24050254
NPT81 Cell Line A549 Homo sapiens IC50 > 100000 nM 24050254
NPT65 Cell Line HepG2 Homo sapiens IC50 > 100000 nM 24050254

  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 NPC59006 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
0.9545 High Similarity NPC30687
0.9438 High Similarity NPC473067
0.9438 High Similarity NPC473065
0.9438 High Similarity NPC473064
0.9326 High Similarity NPC175
0.931 High Similarity NPC228059
0.9231 High Similarity NPC233649
0.9231 High Similarity NPC470028
0.9213 High Similarity NPC167644
0.9213 High Similarity NPC311246
0.9205 High Similarity NPC473542
0.9121 High Similarity NPC142264
0.9121 High Similarity NPC476510
0.9111 High Similarity NPC45959
0.9111 High Similarity NPC3538
0.9111 High Similarity NPC113500
0.9111 High Similarity NPC252253
0.9111 High Similarity NPC477224
0.9101 High Similarity NPC5632
0.9101 High Similarity NPC36372
0.9101 High Similarity NPC149966
0.9091 High Similarity NPC82955
0.9091 High Similarity NPC102725
0.907 High Similarity NPC290612
0.9032 High Similarity NPC470030
0.9011 High Similarity NPC474399
0.9 High Similarity NPC277774
0.9 High Similarity NPC144790
0.9 High Similarity NPC88962
0.9 High Similarity NPC149400
0.8989 High Similarity NPC223143
0.8989 High Similarity NPC279329
0.8977 High Similarity NPC281004
0.8941 High Similarity NPC296734
0.8941 High Similarity NPC470611
0.8913 High Similarity NPC156377
0.8913 High Similarity NPC139271
0.8913 High Similarity NPC304011
0.8901 High Similarity NPC291547
0.8901 High Similarity NPC312678
0.8901 High Similarity NPC174024
0.8901 High Similarity NPC131693
0.8901 High Similarity NPC473851
0.8901 High Similarity NPC179859
0.8901 High Similarity NPC24960
0.8901 High Similarity NPC309866
0.8901 High Similarity NPC473774
0.8901 High Similarity NPC475436
0.8901 High Similarity NPC253268
0.8889 High Similarity NPC307167
0.8889 High Similarity NPC210759
0.8889 High Similarity NPC229801
0.8889 High Similarity NPC293609
0.8876 High Similarity NPC473472
0.8876 High Similarity NPC20822
0.8864 High Similarity NPC140446
0.8864 High Similarity NPC161928
0.8864 High Similarity NPC210658
0.8864 High Similarity NPC43912
0.8851 High Similarity NPC273290
0.8851 High Similarity NPC232044
0.8842 High Similarity NPC114700
0.8842 High Similarity NPC470029
0.8842 High Similarity NPC134967
0.8842 High Similarity NPC310138
0.8817 High Similarity NPC477222
0.8817 High Similarity NPC475207
0.8817 High Similarity NPC274200
0.8817 High Similarity NPC477223
0.8804 High Similarity NPC92196
0.8791 High Similarity NPC473726
0.8791 High Similarity NPC477451
0.8791 High Similarity NPC477547
0.8791 High Similarity NPC177834
0.8791 High Similarity NPC141769
0.8791 High Similarity NPC249204
0.8791 High Similarity NPC250393
0.8791 High Similarity NPC297348
0.8791 High Similarity NPC325828
0.8791 High Similarity NPC234352
0.8791 High Similarity NPC48339
0.8778 High Similarity NPC65550
0.8764 High Similarity NPC128475
0.875 High Similarity NPC97260
0.875 High Similarity NPC139181
0.875 High Similarity NPC476837
0.8737 High Similarity NPC472081
0.8737 High Similarity NPC476512
0.8737 High Similarity NPC108227
0.8736 High Similarity NPC227260
0.8736 High Similarity NPC474156
0.8723 High Similarity NPC473638
0.871 High Similarity NPC121453
0.871 High Similarity NPC473287
0.8706 High Similarity NPC248944
0.8706 High Similarity NPC7479
0.8706 High Similarity NPC257296
0.8696 High Similarity NPC222731
0.8696 High Similarity NPC305418
0.8696 High Similarity NPC294686
0.8696 High Similarity NPC473503
0.8696 High Similarity NPC291203
0.8696 High Similarity NPC471464
0.8696 High Similarity NPC475325
0.8696 High Similarity NPC264101
0.8696 High Similarity NPC217205
0.8681 High Similarity NPC473637
0.8681 High Similarity NPC473830
0.8681 High Similarity NPC204881
0.8681 High Similarity NPC476668
0.8667 High Similarity NPC131466
0.8652 High Similarity NPC472396
0.8617 High Similarity NPC307534
0.8617 High Similarity NPC476112
0.8602 High Similarity NPC107962
0.8602 High Similarity NPC19400
0.8602 High Similarity NPC473727
0.8602 High Similarity NPC107188
0.8602 High Similarity NPC6295
0.8602 High Similarity NPC206003
0.8602 High Similarity NPC475351
0.8602 High Similarity NPC21897
0.8602 High Similarity NPC211354
0.8602 High Similarity NPC473610
0.8602 High Similarity NPC469710
0.8587 High Similarity NPC172838
0.8587 High Similarity NPC476669
0.8587 High Similarity NPC137004
0.8542 High Similarity NPC477225
0.8542 High Similarity NPC475574
0.8542 High Similarity NPC476839
0.8542 High Similarity NPC476838
0.8539 High Similarity NPC471240
0.8526 High Similarity NPC291548
0.8526 High Similarity NPC473518
0.8526 High Similarity NPC473616
0.8511 High Similarity NPC284104
0.8511 High Similarity NPC160426
0.8511 High Similarity NPC473601
0.8511 High Similarity NPC203434
0.8511 High Similarity NPC475625
0.8511 High Similarity NPC116756
0.8511 High Similarity NPC470866
0.8511 High Similarity NPC470864
0.8511 High Similarity NPC195297
0.8511 High Similarity NPC470865
0.8511 High Similarity NPC237071
0.8511 High Similarity NPC103616
0.8511 High Similarity NPC97700
0.8511 High Similarity NPC98018
0.8511 High Similarity NPC132080
0.8511 High Similarity NPC470863
0.8511 High Similarity NPC475643
0.8511 High Similarity NPC238796
0.8511 High Similarity NPC232037
0.8511 High Similarity NPC184617
0.8511 High Similarity NPC252056
0.8511 High Similarity NPC128572
0.8511 High Similarity NPC30856
0.8511 High Similarity NPC287483
0.8511 High Similarity NPC84111
0.8506 High Similarity NPC475388
0.8495 Intermediate Similarity NPC191915
0.8495 Intermediate Similarity NPC151214
0.8421 Intermediate Similarity NPC232611
0.8421 Intermediate Similarity NPC470861
0.8421 Intermediate Similarity NPC83137
0.8421 Intermediate Similarity NPC51520
0.8421 Intermediate Similarity NPC470862
0.8421 Intermediate Similarity NPC303069
0.8421 Intermediate Similarity NPC115165
0.8409 Intermediate Similarity NPC470070
0.8387 Intermediate Similarity NPC211845
0.8387 Intermediate Similarity NPC122083
0.8387 Intermediate Similarity NPC182740
0.8387 Intermediate Similarity NPC256104
0.8353 Intermediate Similarity NPC476233
0.8333 Intermediate Similarity NPC292775
0.8316 Intermediate Similarity NPC296936
0.828 Intermediate Similarity NPC473066
0.8256 Intermediate Similarity NPC177343
0.8247 Intermediate Similarity NPC41843
0.8229 Intermediate Similarity NPC470591
0.8229 Intermediate Similarity NPC210157
0.8211 Intermediate Similarity NPC57964
0.8211 Intermediate Similarity NPC477494
0.8211 Intermediate Similarity NPC94582
0.8163 Intermediate Similarity NPC477172
0.8163 Intermediate Similarity NPC31346
0.8161 Intermediate Similarity NPC477282
0.8161 Intermediate Similarity NPC81074
0.8152 Intermediate Similarity NPC470872
0.814 Intermediate Similarity NPC11907
0.814 Intermediate Similarity NPC133596
0.814 Intermediate Similarity NPC474574
0.814 Intermediate Similarity NPC64081
0.8132 Intermediate Similarity NPC471410
0.8132 Intermediate Similarity NPC471411
0.8125 Intermediate Similarity NPC472989
0.81 Intermediate Similarity NPC471111

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC59006 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
0.8791 High Similarity NPD8171 Discontinued
0.8706 High Similarity NPD6928 Phase 2
0.7921 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7475 Intermediate Similarity NPD7991 Discontinued
0.7326 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7232 Intermediate Similarity NPD7327 Approved
0.7232 Intermediate Similarity NPD7328 Approved
0.7191 Intermediate Similarity NPD1811 Approved
0.7191 Intermediate Similarity NPD1810 Approved
0.7168 Intermediate Similarity NPD7516 Approved
0.7105 Intermediate Similarity NPD8377 Approved
0.7105 Intermediate Similarity NPD8294 Approved
0.7043 Intermediate Similarity NPD8033 Approved
0.7043 Intermediate Similarity NPD8296 Approved
0.7043 Intermediate Similarity NPD8380 Approved
0.7043 Intermediate Similarity NPD8378 Approved
0.7043 Intermediate Similarity NPD8335 Approved
0.7043 Intermediate Similarity NPD8379 Approved
0.6875 Remote Similarity NPD8133 Approved
0.6854 Remote Similarity NPD2687 Approved
0.6854 Remote Similarity NPD4787 Phase 1
0.6854 Remote Similarity NPD2254 Approved
0.6854 Remote Similarity NPD2686 Approved
0.6838 Remote Similarity NPD6370 Approved
0.6833 Remote Similarity NPD7736 Approved
0.6807 Remote Similarity NPD7507 Approved
0.6789 Remote Similarity NPD6412 Phase 2
0.6702 Remote Similarity NPD6115 Approved
0.6702 Remote Similarity NPD6118 Approved
0.6702 Remote Similarity NPD6114 Approved
0.6702 Remote Similarity NPD6697 Approved
0.6667 Remote Similarity NPD6059 Approved
0.6667 Remote Similarity NPD6054 Approved
0.6639 Remote Similarity NPD7319 Approved
0.6612 Remote Similarity NPD8293 Discontinued
0.661 Remote Similarity NPD7503 Approved
0.6609 Remote Similarity NPD6940 Discontinued
0.6596 Remote Similarity NPD6116 Phase 1
0.6531 Remote Similarity NPD3669 Approved
0.6531 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6489 Remote Similarity NPD6117 Approved
0.6481 Remote Similarity NPD1700 Approved
0.6471 Remote Similarity NPD6016 Approved
0.6471 Remote Similarity NPD6015 Approved
0.6446 Remote Similarity NPD7492 Approved
0.6417 Remote Similarity NPD5988 Approved
0.6393 Remote Similarity NPD6616 Approved
0.6392 Remote Similarity NPD7525 Registered
0.6372 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6364 Remote Similarity NPD371 Approved
0.6364 Remote Similarity NPD6067 Discontinued
0.6341 Remote Similarity NPD7078 Approved
0.6304 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6283 Remote Similarity NPD8174 Phase 2
0.6277 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6237 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6237 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6211 Remote Similarity NPD3703 Phase 2
0.6211 Remote Similarity NPD3702 Approved
0.616 Remote Similarity NPD6033 Approved
0.6134 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6129 Remote Similarity NPD4245 Approved
0.6129 Remote Similarity NPD4244 Approved
0.6094 Remote Similarity NPD8449 Approved
0.6047 Remote Similarity NPD8450 Suspended
0.6038 Remote Similarity NPD8035 Phase 2
0.6038 Remote Similarity NPD8034 Phase 2
0.6022 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6022 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6022 Remote Similarity NPD3698 Phase 2
0.6018 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6018 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6 Remote Similarity NPD1779 Approved
0.6 Remote Similarity NPD7638 Approved
0.6 Remote Similarity NPD6009 Approved
0.6 Remote Similarity NPD1780 Approved
0.5965 Remote Similarity NPD6008 Approved
0.5946 Remote Similarity NPD7639 Approved
0.5946 Remote Similarity NPD7640 Approved
0.5932 Remote Similarity NPD6882 Approved
0.5922 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5914 Remote Similarity NPD5360 Phase 3
0.5914 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5895 Remote Similarity NPD5777 Approved
0.5893 Remote Similarity NPD4159 Approved
0.5862 Remote Similarity NPD7320 Approved
0.5862 Remote Similarity NPD6686 Approved
0.5854 Remote Similarity NPD6319 Approved
0.5841 Remote Similarity NPD7632 Discontinued
0.584 Remote Similarity NPD8328 Phase 3
0.5826 Remote Similarity NPD5739 Approved
0.5826 Remote Similarity NPD7128 Approved
0.5826 Remote Similarity NPD6402 Approved
0.5826 Remote Similarity NPD6675 Approved
0.5825 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5812 Remote Similarity NPD4061 Clinical (unspecified phase)
0.581 Remote Similarity NPD7524 Approved
0.58 Remote Similarity NPD7645 Phase 2
0.5798 Remote Similarity NPD8297 Approved
0.5794 Remote Similarity NPD6700 Approved
0.5794 Remote Similarity NPD6701 Clinical (unspecified phase)
0.5789 Remote Similarity NPD4789 Approved
0.5755 Remote Similarity NPD7625 Phase 1
0.575 Remote Similarity NPD4632 Approved
0.5747 Remote Similarity NPD2267 Suspended
0.5743 Remote Similarity NPD4748 Discontinued
0.5741 Remote Similarity NPD6702 Approved
0.5741 Remote Similarity NPD6703 Approved
0.5728 Remote Similarity NPD6695 Phase 3
0.5726 Remote Similarity NPD6899 Approved
0.5726 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5726 Remote Similarity NPD6881 Approved
0.5714 Remote Similarity NPD7604 Phase 2
0.5714 Remote Similarity NPD8308 Discontinued
0.5692 Remote Similarity NPD5956 Approved
0.5678 Remote Similarity NPD6373 Approved
0.5678 Remote Similarity NPD6372 Approved
0.566 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5657 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5641 Remote Similarity NPD5697 Approved
0.5641 Remote Similarity NPD5701 Approved
0.563 Remote Similarity NPD4634 Approved
0.563 Remote Similarity NPD6883 Approved
0.563 Remote Similarity NPD7102 Approved
0.563 Remote Similarity NPD5955 Clinical (unspecified phase)
0.563 Remote Similarity NPD7290 Approved
0.5625 Remote Similarity NPD4755 Approved
0.561 Remote Similarity NPD7115 Discovery

Structure

External Identifiers

PubChem CID   72701755
ChEMBL   CHEMBL2429881
ZINC  

Physicochemical Properties

Molecular Weight:  374.25
ALogP:  -0.4817
MLogP:  3.55
XLogP:  4.121
# Rotatable Bonds:  4
Polar Surface Area:  51.22
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  6
# Heavy Atoms:  27

Download Data

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