Natural Product: NPC477867

Natural Product ID:  NPC477867
Common Name:   Saniculamoid A1
IUPAC Name:  
Synonyms:   Saniculamoid A1
Molecular Formula:   C15H24O3
Standard InCHIKey:  AXMBGSMQXLXOCB-YZDFOLFKSA-N
Standard InCHI:  InChI=1S/C15H24O3/c1-8(2)9-6-7-15(3)11-5-4-10(14(16)17)13(18-11)12(9)15/h8-13H,4-7H2,1-3H3,(H,16,17)/t9-,10+,11-,12+,13+,15-/m1/s1
Canonical SMILES:  CC([C@H]1CC[C@]2([C@@H]1[C@H]1O[C@@H]2CC[C@@H]1C(=O)O)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
NPO29956 Sanicula lamelligera Species Apiaceae Eukaryota Whole plants Mountain Emei, Sichuan Province, China 2008-OCT PMID[21561060]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT660 Cell Line SW480 Homo sapiens IC50 > 64400 nM 21561060
NPT83 Cell Line MCF7 Homo sapiens IC50 > 64400 nM 21561060
NPT81 Cell Line A549 Homo sapiens IC50 > 64400 nM 21561060
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 64400 nM 21561060
NPT116 Cell Line HL-60 Homo sapiens IC50 > 64400 nM 21561060
NPT113 Cell Line RAW264.7 Mus musculus IC50 > 64400 nM 21561060
NPT2 Others Unspecified Ratio CC50/EC50 = 1.2 21561060
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 = 162300 nM 21561060
NPT1452 Cell Line C8166 Homo sapiens CC50 = 194900 nM 21561060

  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 NPC477867 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
0.8592 High Similarity NPC98711
0.8333 Intermediate Similarity NPC475062
0.8267 Intermediate Similarity NPC179922
0.8133 Intermediate Similarity NPC215030
0.8125 Intermediate Similarity NPC157328
0.8052 Intermediate Similarity NPC83108
0.8052 Intermediate Similarity NPC214030
0.7976 Intermediate Similarity NPC200580
0.7927 Intermediate Similarity NPC473350
0.7867 Intermediate Similarity NPC470243
0.7821 Intermediate Similarity NPC169389
0.7778 Intermediate Similarity NPC157518
0.764 Intermediate Similarity NPC193785
0.7595 Intermediate Similarity NPC70996
0.759 Intermediate Similarity NPC477434
0.759 Intermediate Similarity NPC291310
0.7564 Intermediate Similarity NPC132064
0.7532 Intermediate Similarity NPC248567
0.7531 Intermediate Similarity NPC1882
0.7473 Intermediate Similarity NPC253995
0.7397 Intermediate Similarity NPC314103
0.7386 Intermediate Similarity NPC474065
0.7381 Intermediate Similarity NPC471044
0.7381 Intermediate Similarity NPC473336
0.7375 Intermediate Similarity NPC474003
0.7375 Intermediate Similarity NPC477918
0.7361 Intermediate Similarity NPC469923
0.7356 Intermediate Similarity NPC61688
0.7349 Intermediate Similarity NPC242771
0.7349 Intermediate Similarity NPC212340
0.7349 Intermediate Similarity NPC311642
0.7349 Intermediate Similarity NPC102156
0.7349 Intermediate Similarity NPC164289
0.7349 Intermediate Similarity NPC148740
0.7349 Intermediate Similarity NPC100366
0.7342 Intermediate Similarity NPC477934
0.7324 Intermediate Similarity NPC469924
0.7303 Intermediate Similarity NPC476189
0.7294 Intermediate Similarity NPC478111
0.7294 Intermediate Similarity NPC477205
0.7262 Intermediate Similarity NPC15091
0.725 Intermediate Similarity NPC474020
0.725 Intermediate Similarity NPC477932
0.725 Intermediate Similarity NPC477933
0.7241 Intermediate Similarity NPC470009
0.7237 Intermediate Similarity NPC319007
0.7222 Intermediate Similarity NPC469921
0.7215 Intermediate Similarity NPC125164
0.7209 Intermediate Similarity NPC470657
0.7209 Intermediate Similarity NPC302111
0.7179 Intermediate Similarity NPC96322
0.7176 Intermediate Similarity NPC51135
0.7176 Intermediate Similarity NPC82492
0.7176 Intermediate Similarity NPC101138
0.7176 Intermediate Similarity NPC25802
0.716 Intermediate Similarity NPC143250
0.7159 Intermediate Similarity NPC477443
0.7159 Intermediate Similarity NPC477440
0.7143 Intermediate Similarity NPC62407
0.7143 Intermediate Similarity NPC287354
0.7128 Intermediate Similarity NPC39683
0.7126 Intermediate Similarity NPC239938
0.7126 Intermediate Similarity NPC31349
0.7126 Intermediate Similarity NPC314364
0.7125 Intermediate Similarity NPC155441
0.7125 Intermediate Similarity NPC228411
0.7125 Intermediate Similarity NPC471491
0.7123 Intermediate Similarity NPC469922
0.7111 Intermediate Similarity NPC60386
0.7111 Intermediate Similarity NPC308656
0.7111 Intermediate Similarity NPC153590
0.7111 Intermediate Similarity NPC473234
0.7111 Intermediate Similarity NPC200237
0.7111 Intermediate Similarity NPC473263
0.7111 Intermediate Similarity NPC473273
0.7108 Intermediate Similarity NPC477851
0.7108 Intermediate Similarity NPC258965
0.7108 Intermediate Similarity NPC156658
0.7083 Intermediate Similarity NPC475821
0.7083 Intermediate Similarity NPC88469
0.7079 Intermediate Similarity NPC477433
0.7079 Intermediate Similarity NPC77756
0.7079 Intermediate Similarity NPC477444
0.7079 Intermediate Similarity NPC246173
0.7079 Intermediate Similarity NPC477442
0.7073 Intermediate Similarity NPC470014
0.7067 Intermediate Similarity NPC476330
0.7065 Intermediate Similarity NPC91771
0.7065 Intermediate Similarity NPC116683
0.7065 Intermediate Similarity NPC126156
0.7065 Intermediate Similarity NPC142529
0.7059 Intermediate Similarity NPC217559
0.7059 Intermediate Similarity NPC472847
0.7059 Intermediate Similarity NPC111409
0.7059 Intermediate Similarity NPC292458
0.7059 Intermediate Similarity NPC268578
0.7053 Intermediate Similarity NPC124544
0.7045 Intermediate Similarity NPC471221
0.7045 Intermediate Similarity NPC226491
0.7045 Intermediate Similarity NPC477614
0.7045 Intermediate Similarity NPC476435
0.7033 Intermediate Similarity NPC470424
0.7027 Intermediate Similarity NPC474552
0.7024 Intermediate Similarity NPC58631
0.7024 Intermediate Similarity NPC475743
0.7021 Intermediate Similarity NPC267921
0.7011 Intermediate Similarity NPC476717
0.7011 Intermediate Similarity NPC83242
0.7 Intermediate Similarity NPC477930
0.6989 Remote Similarity NPC328180
0.6989 Remote Similarity NPC253586
0.6989 Remote Similarity NPC278028
0.6988 Remote Similarity NPC80891
0.6988 Remote Similarity NPC245029
0.6988 Remote Similarity NPC31302
0.6988 Remote Similarity NPC201276
0.6977 Remote Similarity NPC319909
0.6977 Remote Similarity NPC219535
0.6977 Remote Similarity NPC237938
0.6966 Remote Similarity NPC24705
0.6966 Remote Similarity NPC56962
0.6966 Remote Similarity NPC67653
0.6966 Remote Similarity NPC471459
0.6966 Remote Similarity NPC12872
0.6966 Remote Similarity NPC168679
0.6962 Remote Similarity NPC469940
0.6957 Remote Similarity NPC470191
0.6951 Remote Similarity NPC471151
0.6951 Remote Similarity NPC474404
0.6947 Remote Similarity NPC259654
0.6947 Remote Similarity NPC178853
0.6947 Remote Similarity NPC298266
0.6941 Remote Similarity NPC477935
0.6941 Remote Similarity NPC477936
0.6941 Remote Similarity NPC13494
0.6939 Remote Similarity NPC290247
0.6939 Remote Similarity NPC469788
0.6939 Remote Similarity NPC469787
0.6939 Remote Similarity NPC176756
0.6923 Remote Similarity NPC472238
0.6923 Remote Similarity NPC472237
0.6923 Remote Similarity NPC161035
0.6915 Remote Similarity NPC474793
0.6915 Remote Similarity NPC472028
0.6907 Remote Similarity NPC473701
0.6907 Remote Similarity NPC473526
0.6905 Remote Similarity NPC134227
0.6905 Remote Similarity NPC125366
0.6905 Remote Similarity NPC51507
0.6883 Remote Similarity NPC286842
0.6875 Remote Similarity NPC474755
0.6875 Remote Similarity NPC471254
0.6875 Remote Similarity NPC474100
0.6875 Remote Similarity NPC475232
0.6875 Remote Similarity NPC473775
0.6875 Remote Similarity NPC473699
0.6875 Remote Similarity NPC51249
0.6875 Remote Similarity NPC475260
0.6875 Remote Similarity NPC470172
0.6869 Remote Similarity NPC167044
0.6867 Remote Similarity NPC171426
0.6867 Remote Similarity NPC34046
0.6867 Remote Similarity NPC324700
0.6867 Remote Similarity NPC224802
0.6867 Remote Similarity NPC185465
0.6867 Remote Similarity NPC80089
0.686 Remote Similarity NPC128246
0.686 Remote Similarity NPC474266
0.6854 Remote Similarity NPC254572
0.6854 Remote Similarity NPC229407
0.6854 Remote Similarity NPC48824
0.6854 Remote Similarity NPC178875
0.6854 Remote Similarity NPC250687
0.6848 Remote Similarity NPC473331
0.6848 Remote Similarity NPC475118
0.6842 Remote Similarity NPC94906
0.6842 Remote Similarity NPC215987
0.6842 Remote Similarity NPC306805
0.6842 Remote Similarity NPC108371
0.6837 Remote Similarity NPC285927
0.6835 Remote Similarity NPC477929
0.6824 Remote Similarity NPC254123
0.6824 Remote Similarity NPC126248
0.6818 Remote Similarity NPC56593
0.6818 Remote Similarity NPC477441
0.6818 Remote Similarity NPC92139
0.6818 Remote Similarity NPC103782
0.6818 Remote Similarity NPC80700
0.6818 Remote Similarity NPC114378
0.6813 Remote Similarity NPC286341
0.6813 Remote Similarity NPC191339
0.6813 Remote Similarity NPC474699
0.6813 Remote Similarity NPC52756
0.6813 Remote Similarity NPC475878
0.6809 Remote Similarity NPC469810
0.6809 Remote Similarity NPC472273
0.6809 Remote Similarity NPC213947
0.6809 Remote Similarity NPC170143
0.6809 Remote Similarity NPC108475
0.6809 Remote Similarity NPC471241

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477867 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
0.7342 Intermediate Similarity NPD3702 Approved
0.7284 Intermediate Similarity NPD4802 Phase 2
0.7284 Intermediate Similarity NPD4238 Approved
0.7128 Intermediate Similarity NPD1700 Approved
0.6867 Remote Similarity NPD6118 Approved
0.6867 Remote Similarity NPD6115 Approved
0.6867 Remote Similarity NPD6114 Approved
0.6867 Remote Similarity NPD6697 Approved
0.6849 Remote Similarity NPD3198 Approved
0.6795 Remote Similarity NPD229 Approved
0.679 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6735 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6735 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6707 Remote Similarity NPD3703 Phase 2
0.6627 Remote Similarity NPD6117 Approved
0.6623 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6548 Remote Similarity NPD6116 Phase 1
0.6543 Remote Similarity NPD5777 Approved
0.6538 Remote Similarity NPD4224 Phase 2
0.641 Remote Similarity NPD9496 Clinical (unspecified phase)
0.64 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6389 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6341 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6341 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6341 Remote Similarity NPD6081 Approved
0.6316 Remote Similarity NPD5282 Discontinued
0.6296 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6296 Remote Similarity NPD3698 Phase 2
0.6296 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6282 Remote Similarity NPD7909 Approved
0.6277 Remote Similarity NPD6411 Approved
0.625 Remote Similarity NPD1698 Clinical (unspecified phase)
0.622 Remote Similarity NPD4244 Approved
0.622 Remote Similarity NPD4245 Approved
0.622 Remote Similarity NPD4789 Approved
0.618 Remote Similarity NPD6435 Approved
0.618 Remote Similarity NPD7345 Approved
0.6176 Remote Similarity NPD634 Phase 3
0.6164 Remote Similarity NPD615 Clinical (unspecified phase)
0.6136 Remote Similarity NPD6928 Phase 2
0.6129 Remote Similarity NPD4264 Clinical (unspecified phase)
0.6125 Remote Similarity NPD375 Phase 2
0.6064 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6064 Remote Similarity NPD6101 Approved
0.6042 Remote Similarity NPD5778 Approved
0.6042 Remote Similarity NPD5779 Approved
0.6 Remote Similarity NPD2266 Phase 2
0.5978 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5976 Remote Similarity NPD5360 Phase 3
0.5976 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5972 Remote Similarity NPD9638 Phase 2
0.5955 Remote Similarity NPD5368 Approved
0.5938 Remote Similarity NPD8034 Phase 2
0.5938 Remote Similarity NPD7637 Suspended
0.5938 Remote Similarity NPD8035 Phase 2
0.5914 Remote Similarity NPD5786 Approved
0.5914 Remote Similarity NPD4249 Approved
0.5909 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5905 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5895 Remote Similarity NPD1695 Approved
0.5889 Remote Similarity NPD5369 Approved
0.5876 Remote Similarity NPD6399 Phase 3
0.5865 Remote Similarity NPD6008 Approved
0.5851 Remote Similarity NPD4251 Approved
0.5851 Remote Similarity NPD4250 Approved
0.5826 Remote Similarity NPD7492 Approved
0.5776 Remote Similarity NPD6616 Approved
0.5773 Remote Similarity NPD7983 Approved
0.5765 Remote Similarity NPD4758 Discontinued
0.5761 Remote Similarity NPD5362 Discontinued
0.5758 Remote Similarity NPD5695 Phase 3
0.5755 Remote Similarity NPD7320 Approved
0.5752 Remote Similarity NPD6054 Approved
0.5752 Remote Similarity NPD6319 Approved
0.5752 Remote Similarity NPD6059 Approved
0.5735 Remote Similarity NPD387 Clinical (unspecified phase)
0.5733 Remote Similarity NPD3728 Approved
0.5733 Remote Similarity NPD3730 Approved
0.573 Remote Similarity NPD3671 Phase 1
0.5728 Remote Similarity NPD8085 Approved
0.5728 Remote Similarity NPD8083 Approved
0.5728 Remote Similarity NPD8138 Approved
0.5728 Remote Similarity NPD8086 Approved
0.5728 Remote Similarity NPD8139 Approved
0.5728 Remote Similarity NPD8084 Approved
0.5728 Remote Similarity NPD8082 Approved
0.5726 Remote Similarity NPD8293 Discontinued
0.5726 Remote Similarity NPD7078 Approved
0.5714 Remote Similarity NPD7128 Approved
0.5714 Remote Similarity NPD6675 Approved
0.5714 Remote Similarity NPD8959 Approved
0.5714 Remote Similarity NPD5739 Approved
0.5714 Remote Similarity NPD1448 Clinical (unspecified phase)
0.5714 Remote Similarity NPD1780 Approved
0.5714 Remote Similarity NPD6402 Approved
0.5714 Remote Similarity NPD1779 Approved
0.5702 Remote Similarity NPD6016 Approved
0.5702 Remote Similarity NPD6015 Approved
0.57 Remote Similarity NPD7839 Suspended
0.5688 Remote Similarity NPD6053 Discontinued
0.5678 Remote Similarity NPD7736 Approved
0.5676 Remote Similarity NPD3186 Phase 1
0.5673 Remote Similarity NPD8275 Approved
0.5673 Remote Similarity NPD8276 Approved
0.567 Remote Similarity NPD5785 Approved
0.5663 Remote Similarity NPD897 Approved
0.5663 Remote Similarity NPD898 Approved
0.5663 Remote Similarity NPD896 Approved
0.566 Remote Similarity NPD5697 Approved
0.566 Remote Similarity NPD5701 Approved
0.566 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5652 Remote Similarity NPD6370 Approved
0.5652 Remote Similarity NPD4269 Approved
0.5652 Remote Similarity NPD5988 Approved
0.5652 Remote Similarity NPD4270 Approved
0.5644 Remote Similarity NPD6083 Phase 2
0.5644 Remote Similarity NPD6084 Phase 2
0.5638 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5634 Remote Similarity NPD345 Approved
0.5634 Remote Similarity NPD344 Approved
0.5634 Remote Similarity NPD343 Approved
0.563 Remote Similarity NPD7319 Approved
0.5625 Remote Similarity NPD6903 Approved
0.5619 Remote Similarity NPD8081 Approved
0.5607 Remote Similarity NPD6881 Approved
0.5607 Remote Similarity NPD6899 Approved

Structure

External Identifiers

PubChem CID   56658252
ChEMBL   CHEMBL1814423
ZINC  

Physicochemical Properties

Molecular Weight:  252.17
ALogP:  0.1509
MLogP:  2.78
XLogP:  3.319
# Rotatable Bonds:  6
Polar Surface Area:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  18

Download Data

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