Natural Product: NPC472946

Natural Product ID:  NPC472946
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C21H38O4
Standard InCHIKey:  YYLNWEORJBWPMV-CJFIKAFJSA-N
Standard InCHI:  InChI=1S/C21H38O4/c1-18(2)7-5-8-20(4)15(18)6-9-19(3)11-14(10-16(19)20)21(25,13-23)17(24)12-22/h14-17,22-25H,5-13H2,1-4H3/t14-,15+,16+,17?,19+,20+,21?/m1/s1
Canonical SMILES:  OCC(C([C@@H]1C[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)(CO)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
NPO33325 silphium laciniatum Species Asteraceae Eukaryota PMID[26287548]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT397 Cell Line NCI-H460 Homo sapiens IC50 > 10000 nM 19075050

  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 NPC472946 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
0.9077 High Similarity NPC107919
0.9077 High Similarity NPC99264
0.8824 High Similarity NPC472945
0.8824 High Similarity NPC472944
0.875 High Similarity NPC243469
0.875 High Similarity NPC190827
0.875 High Similarity NPC475943
0.8696 High Similarity NPC317242
0.8696 High Similarity NPC158208
0.8696 High Similarity NPC243027
0.8696 High Similarity NPC196136
0.8571 High Similarity NPC163597
0.8551 High Similarity NPC192501
0.8551 High Similarity NPC10476
0.8551 High Similarity NPC228994
0.8529 High Similarity NPC131506
0.8529 High Similarity NPC157777
0.8507 High Similarity NPC299948
0.8507 High Similarity NPC241085
0.8507 High Similarity NPC66407
0.8507 High Similarity NPC470830
0.8485 Intermediate Similarity NPC63190
0.8451 Intermediate Similarity NPC105208
0.8451 Intermediate Similarity NPC185915
0.8451 Intermediate Similarity NPC192046
0.8451 Intermediate Similarity NPC128951
0.8451 Intermediate Similarity NPC477227
0.8451 Intermediate Similarity NPC302578
0.8438 Intermediate Similarity NPC114891
0.8406 Intermediate Similarity NPC153719
0.8406 Intermediate Similarity NPC470610
0.8387 Intermediate Similarity NPC476735
0.8382 Intermediate Similarity NPC231945
0.8358 Intermediate Similarity NPC472741
0.8333 Intermediate Similarity NPC147993
0.8333 Intermediate Similarity NPC67657
0.8333 Intermediate Similarity NPC18857
0.8286 Intermediate Similarity NPC304499
0.8286 Intermediate Similarity NPC48795
0.8281 Intermediate Similarity NPC148174
0.8281 Intermediate Similarity NPC218585
0.8281 Intermediate Similarity NPC71460
0.8261 Intermediate Similarity NPC1340
0.8261 Intermediate Similarity NPC187471
0.8261 Intermediate Similarity NPC157422
0.8261 Intermediate Similarity NPC127094
0.8261 Intermediate Similarity NPC109457
0.8261 Intermediate Similarity NPC470071
0.8261 Intermediate Similarity NPC252182
0.8261 Intermediate Similarity NPC100586
0.8235 Intermediate Similarity NPC470833
0.8219 Intermediate Similarity NPC269333
0.8219 Intermediate Similarity NPC287452
0.8219 Intermediate Similarity NPC81074
0.8219 Intermediate Similarity NPC477282
0.8209 Intermediate Similarity NPC48079
0.8209 Intermediate Similarity NPC473230
0.8209 Intermediate Similarity NPC475884
0.8194 Intermediate Similarity NPC64081
0.8194 Intermediate Similarity NPC133596
0.8194 Intermediate Similarity NPC264602
0.8194 Intermediate Similarity NPC474574
0.8194 Intermediate Similarity NPC11907
0.8169 Intermediate Similarity NPC131584
0.8169 Intermediate Similarity NPC139765
0.8143 Intermediate Similarity NPC473238
0.8143 Intermediate Similarity NPC472341
0.8116 Intermediate Similarity NPC251201
0.8116 Intermediate Similarity NPC63588
0.8116 Intermediate Similarity NPC232925
0.8116 Intermediate Similarity NPC192192
0.8116 Intermediate Similarity NPC282454
0.8088 Intermediate Similarity NPC474756
0.806 Intermediate Similarity NPC142712
0.806 Intermediate Similarity NPC44122
0.8056 Intermediate Similarity NPC470145
0.803 Intermediate Similarity NPC167995
0.803 Intermediate Similarity NPC281540
0.803 Intermediate Similarity NPC159654
0.803 Intermediate Similarity NPC69149
0.803 Intermediate Similarity NPC118937
0.8028 Intermediate Similarity NPC475458
0.8 Intermediate Similarity NPC8004
0.8 Intermediate Similarity NPC95804
0.8 Intermediate Similarity NPC127283
0.8 Intermediate Similarity NPC185547
0.8 Intermediate Similarity NPC478103
0.7971 Intermediate Similarity NPC254037
0.7971 Intermediate Similarity NPC477820
0.7971 Intermediate Similarity NPC129829
0.7937 Intermediate Similarity NPC236588
0.7937 Intermediate Similarity NPC135438
0.7917 Intermediate Similarity NPC472952
0.7917 Intermediate Similarity NPC91387
0.7917 Intermediate Similarity NPC231680
0.7917 Intermediate Similarity NPC472950
0.7917 Intermediate Similarity NPC270306
0.791 Intermediate Similarity NPC260116
0.791 Intermediate Similarity NPC41577
0.791 Intermediate Similarity NPC474380
0.791 Intermediate Similarity NPC473276
0.7895 Intermediate Similarity NPC154043
0.7895 Intermediate Similarity NPC475388
0.7895 Intermediate Similarity NPC60018
0.7895 Intermediate Similarity NPC202688
0.7879 Intermediate Similarity NPC236099
0.7879 Intermediate Similarity NPC209686
0.7879 Intermediate Similarity NPC249078
0.7867 Intermediate Similarity NPC16449
0.7812 Intermediate Similarity NPC162685
0.7812 Intermediate Similarity NPC47663
0.7808 Intermediate Similarity NPC91573
0.7808 Intermediate Similarity NPC477601
0.7808 Intermediate Similarity NPC473916
0.7808 Intermediate Similarity NPC477602
0.7792 Intermediate Similarity NPC85095
0.7792 Intermediate Similarity NPC216420
0.7792 Intermediate Similarity NPC472744
0.7792 Intermediate Similarity NPC211135
0.7792 Intermediate Similarity NPC478054
0.7778 Intermediate Similarity NPC478130
0.7778 Intermediate Similarity NPC472854
0.7746 Intermediate Similarity NPC195530
0.7746 Intermediate Similarity NPC473279
0.7703 Intermediate Similarity NPC476233
0.7703 Intermediate Similarity NPC477919
0.7703 Intermediate Similarity NPC171658
0.7703 Intermediate Similarity NPC180199
0.7692 Intermediate Similarity NPC320824
0.7692 Intermediate Similarity NPC95958
0.7671 Intermediate Similarity NPC3403
0.7671 Intermediate Similarity NPC24014
0.7671 Intermediate Similarity NPC27349
0.7662 Intermediate Similarity NPC317066
0.7662 Intermediate Similarity NPC30166
0.7632 Intermediate Similarity NPC117137
0.7632 Intermediate Similarity NPC66766
0.76 Intermediate Similarity NPC471045
0.76 Intermediate Similarity NPC199965
0.76 Intermediate Similarity NPC476732
0.76 Intermediate Similarity NPC301707
0.76 Intermediate Similarity NPC471769
0.7595 Intermediate Similarity NPC290612
0.7595 Intermediate Similarity NPC266651
0.7571 Intermediate Similarity NPC475893
0.7564 Intermediate Similarity NPC207013
0.7564 Intermediate Similarity NPC470070
0.7564 Intermediate Similarity NPC477285
0.7564 Intermediate Similarity NPC111582
0.7534 Intermediate Similarity NPC470151
0.7534 Intermediate Similarity NPC477508
0.7532 Intermediate Similarity NPC12933
0.75 Intermediate Similarity NPC151018
0.75 Intermediate Similarity NPC472745
0.75 Intermediate Similarity NPC328714
0.75 Intermediate Similarity NPC121981
0.75 Intermediate Similarity NPC155531
0.75 Intermediate Similarity NPC215968
0.75 Intermediate Similarity NPC320549
0.75 Intermediate Similarity NPC156277
0.75 Intermediate Similarity NPC3025
0.75 Intermediate Similarity NPC94897
0.75 Intermediate Similarity NPC58057
0.7468 Intermediate Similarity NPC474156
0.7468 Intermediate Similarity NPC255882
0.7467 Intermediate Similarity NPC207010
0.7467 Intermediate Similarity NPC475031
0.7467 Intermediate Similarity NPC317913
0.7436 Intermediate Similarity NPC477286
0.7436 Intermediate Similarity NPC164289
0.7436 Intermediate Similarity NPC286719
0.7436 Intermediate Similarity NPC121121
0.7436 Intermediate Similarity NPC242771
0.7436 Intermediate Similarity NPC311642
0.7436 Intermediate Similarity NPC477935
0.7436 Intermediate Similarity NPC100366
0.7429 Intermediate Similarity NPC476928
0.7429 Intermediate Similarity NPC204233
0.7429 Intermediate Similarity NPC475172
0.7407 Intermediate Similarity NPC140446
0.7407 Intermediate Similarity NPC202937
0.7407 Intermediate Similarity NPC5943
0.7407 Intermediate Similarity NPC263802
0.7407 Intermediate Similarity NPC43912
0.7407 Intermediate Similarity NPC210658
0.7407 Intermediate Similarity NPC161928
0.7403 Intermediate Similarity NPC22403
0.7403 Intermediate Similarity NPC236237
0.7403 Intermediate Similarity NPC322313
0.7403 Intermediate Similarity NPC470609
0.7403 Intermediate Similarity NPC102253
0.7403 Intermediate Similarity NPC472943
0.7403 Intermediate Similarity NPC472951
0.7403 Intermediate Similarity NPC474714
0.7403 Intermediate Similarity NPC13554
0.7397 Intermediate Similarity NPC232112
0.7397 Intermediate Similarity NPC474140
0.7397 Intermediate Similarity NPC253805
0.7397 Intermediate Similarity NPC310766
0.7391 Intermediate Similarity NPC80463

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472946 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
0.9077 High Similarity NPD4267 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD4787 Phase 1
0.7647 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7467 Intermediate Similarity NPD6116 Phase 1
0.7403 Intermediate Similarity NPD7525 Registered
0.7361 Intermediate Similarity NPD4244 Approved
0.7361 Intermediate Similarity NPD4245 Approved
0.7361 Intermediate Similarity NPD4789 Approved
0.7333 Intermediate Similarity NPD6933 Approved
0.7333 Intermediate Similarity NPD6117 Approved
0.7324 Intermediate Similarity NPD6705 Phase 1
0.7297 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD3698 Phase 2
0.7222 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6115 Approved
0.7143 Intermediate Similarity NPD6118 Approved
0.7143 Intermediate Similarity NPD6114 Approved
0.7143 Intermediate Similarity NPD6697 Approved
0.7083 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD5360 Phase 3
0.7067 Intermediate Similarity NPD6924 Approved
0.7067 Intermediate Similarity NPD6926 Approved
0.6974 Remote Similarity NPD6942 Approved
0.6974 Remote Similarity NPD7339 Approved
0.6962 Remote Similarity NPD6928 Phase 2
0.6829 Remote Similarity NPD7338 Clinical (unspecified phase)
0.68 Remote Similarity NPD6081 Approved
0.6786 Remote Similarity NPD7524 Approved
0.6782 Remote Similarity NPD8171 Discontinued
0.6761 Remote Similarity NPD371 Approved
0.6753 Remote Similarity NPD3703 Phase 2
0.6753 Remote Similarity NPD3702 Approved
0.675 Remote Similarity NPD6931 Approved
0.675 Remote Similarity NPD6930 Phase 2
0.6707 Remote Similarity NPD6695 Phase 3
0.6667 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6625 Remote Similarity NPD6929 Approved
0.6613 Remote Similarity NPD385 Approved
0.6613 Remote Similarity NPD384 Approved
0.6582 Remote Similarity NPD6932 Approved
0.6579 Remote Similarity NPD4243 Approved
0.6579 Remote Similarity NPD4758 Discontinued
0.6575 Remote Similarity NPD4224 Phase 2
0.6543 Remote Similarity NPD7509 Discontinued
0.6543 Remote Similarity NPD4748 Discontinued
0.6533 Remote Similarity NPD6923 Approved
0.6533 Remote Similarity NPD6922 Approved
0.6506 Remote Similarity NPD4788 Approved
0.65 Remote Similarity NPD3671 Phase 1
0.65 Remote Similarity NPD5364 Discontinued
0.6447 Remote Similarity NPD7143 Approved
0.6447 Remote Similarity NPD7144 Approved
0.6429 Remote Similarity NPD4786 Approved
0.642 Remote Similarity NPD6683 Phase 2
0.641 Remote Similarity NPD4784 Approved
0.641 Remote Similarity NPD4785 Approved
0.6395 Remote Similarity NPD7750 Discontinued
0.6375 Remote Similarity NPD6925 Approved
0.6375 Remote Similarity NPD5776 Phase 2
0.6364 Remote Similarity NPD7150 Approved
0.6364 Remote Similarity NPD7151 Approved
0.6364 Remote Similarity NPD5777 Approved
0.6364 Remote Similarity NPD7152 Approved
0.6353 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6353 Remote Similarity NPD6893 Approved
0.6341 Remote Similarity NPD7514 Phase 3
0.6296 Remote Similarity NPD7145 Approved
0.625 Remote Similarity NPD4753 Phase 2
0.622 Remote Similarity NPD7645 Phase 2
0.6207 Remote Similarity NPD4751 Clinical (unspecified phase)
0.619 Remote Similarity NPD3667 Approved
0.619 Remote Similarity NPD388 Approved
0.619 Remote Similarity NPD386 Approved
0.618 Remote Similarity NPD6701 Clinical (unspecified phase)
0.618 Remote Similarity NPD6700 Approved
0.6145 Remote Similarity NPD7332 Phase 2
0.6129 Remote Similarity NPD4755 Approved
0.6125 Remote Similarity NPD4190 Phase 3
0.6125 Remote Similarity NPD5275 Approved
0.6111 Remote Similarity NPD6703 Approved
0.6111 Remote Similarity NPD7087 Discontinued
0.6111 Remote Similarity NPD8035 Phase 2
0.6111 Remote Similarity NPD6702 Approved
0.6111 Remote Similarity NPD8034 Phase 2
0.6098 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6082 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6071 Remote Similarity NPD6902 Approved
0.6071 Remote Similarity NPD6898 Phase 1
0.6067 Remote Similarity NPD5328 Approved
0.6047 Remote Similarity NPD3665 Phase 1
0.6047 Remote Similarity NPD3133 Approved
0.6047 Remote Similarity NPD3666 Approved
0.6044 Remote Similarity NPD4202 Approved
0.6044 Remote Similarity NPD6399 Phase 3
0.6024 Remote Similarity NPD4195 Approved
0.6 Remote Similarity NPD5286 Approved
0.6 Remote Similarity NPD1811 Approved
0.6 Remote Similarity NPD4696 Approved
0.6 Remote Similarity NPD4700 Approved
0.6 Remote Similarity NPD5285 Approved
0.6 Remote Similarity NPD1810 Approved
0.5972 Remote Similarity NPD3198 Approved
0.5957 Remote Similarity NPD6084 Phase 2
0.5957 Remote Similarity NPD6083 Phase 2
0.5934 Remote Similarity NPD6079 Approved
0.5914 Remote Similarity NPD5210 Approved
0.5914 Remote Similarity NPD4629 Approved
0.5914 Remote Similarity NPD7991 Discontinued
0.5909 Remote Similarity NPD3618 Phase 1
0.5876 Remote Similarity NPD5225 Approved
0.5876 Remote Similarity NPD4633 Approved
0.5876 Remote Similarity NPD5224 Approved
0.5876 Remote Similarity NPD5211 Phase 2
0.5876 Remote Similarity NPD5226 Approved
0.5859 Remote Similarity NPD5739 Approved
0.5859 Remote Similarity NPD6402 Approved
0.5859 Remote Similarity NPD7128 Approved
0.5859 Remote Similarity NPD6675 Approved
0.5823 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5816 Remote Similarity NPD5174 Approved
0.5816 Remote Similarity NPD5175 Approved
0.5814 Remote Similarity NPD4221 Approved
0.5814 Remote Similarity NPD4223 Phase 3
0.58 Remote Similarity NPD6412 Phase 2
0.5795 Remote Similarity NPD5329 Approved
0.5789 Remote Similarity NPD7919 Phase 3
0.5789 Remote Similarity NPD7920 Phase 3
0.5784 Remote Similarity NPD4634 Approved
0.5773 Remote Similarity NPD5223 Approved
0.5773 Remote Similarity NPD4159 Approved
0.5758 Remote Similarity NPD5141 Approved
0.575 Remote Similarity NPD3187 Discontinued
0.5743 Remote Similarity NPD8174 Phase 2
0.5743 Remote Similarity NPD7320 Approved
0.5743 Remote Similarity NPD6899 Approved
0.5743 Remote Similarity NPD6881 Approved
0.573 Remote Similarity NPD5279 Phase 3
0.5729 Remote Similarity NPD8088 Phase 1
0.5714 Remote Similarity NPD6051 Approved
0.5714 Remote Similarity NPD3617 Approved
0.5714 Remote Similarity NPD3729 Clinical (unspecified phase)
0.57 Remote Similarity NPD4768 Approved
0.57 Remote Similarity NPD4767 Approved
0.5698 Remote Similarity NPD4139 Approved
0.5698 Remote Similarity NPD4692 Approved
0.5686 Remote Similarity NPD6373 Approved
0.5686 Remote Similarity NPD6372 Approved
0.5684 Remote Similarity NPD4697 Phase 3
0.5684 Remote Similarity NPD5221 Approved
0.5684 Remote Similarity NPD5222 Approved
0.5684 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5682 Remote Similarity NPD4197 Approved
0.5682 Remote Similarity NPD3668 Phase 3
0.5673 Remote Similarity NPD8297 Approved
0.567 Remote Similarity NPD8418 Phase 2
0.5658 Remote Similarity NPD7909 Approved
0.5657 Remote Similarity NPD4754 Approved
0.5644 Remote Similarity NPD5697 Approved
0.5644 Remote Similarity NPD5701 Approved
0.5631 Remote Similarity NPD7102 Approved
0.5631 Remote Similarity NPD6883 Approved
0.5631 Remote Similarity NPD7290 Approved
0.5625 Remote Similarity NPD2687 Approved
0.5625 Remote Similarity NPD5173 Approved
0.5625 Remote Similarity NPD2254 Approved
0.5625 Remote Similarity NPD2686 Approved
0.5619 Remote Similarity NPD8133 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3594166
ZINC  

Physicochemical Properties

Molecular Weight:  354.28
ALogP:  -0.7242
MLogP:  3.33
XLogP:  5.272
# Rotatable Bonds:  12
Polar Surface Area:  80.92
# H-Bond Aceptor:  4
# H-Bond Donor:  4
# Rings:  3
# Heavy Atoms:  25

Download Data

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