Natural Product: NPC16449

Natural Product ID:  NPC16449
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C27H46O3
Standard InCHIKey:  NFSVGWISRPLYOZ-POKZUXAFSA-N
Standard InCHI:  InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-24,28-29H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22+,23-,24-,25-,26-,27-/m1/s1
Canonical SMILES:  CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)[C@@H]2[C@]3([C@]1(C)CC[C@@H](C3)O)O2)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
NPO5270 Citrus natsudaidai Species Rutaceae Eukaryota UNPD*
NPO11588 Astragalus sevangensis Species Fabaceae Eukaryota UNPD*
NPO9636 Micromonospora coerulea Species Micromonosporaceae Bacteria UNPD*
NPO6821 Tricholoma muscarium Species Tricholomataceae Eukaryota UNPD*
NPO4070 Eupatorium sternbergianum Species Asteraceae Eukaryota UNPD*
NPO12496 Elsholtzia blanda Species Lamiaceae Eukaryota UNPD*
NPO27241 Prunus tomentosa Species Rosaceae Eukaryota UNPD*
NPO1260 Chlorosplenium aeruginosum NA NA NA UNPD*
NPO10954 Topsentia genitrix Species NA Eukaryota UNPD*
NPO5679 Topsentia roquensis Species NA Eukaryota UNPD*
NPO9839 Polanisia dodecandra Species Cleomaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1358 Cell Line LAMA-84 Homo sapiens IC50 = 7000 nM 19473028
NPT139 Cell Line HT-29 Homo sapiens IC50 = 8300 nM 19473028
NPT1160 Cell Line BJ Homo sapiens IC50 = 19500 nM 19473028

  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 NPC16449 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
0.9211 High Similarity NPC471769
0.9189 High Similarity NPC10476
0.9189 High Similarity NPC192501
0.9189 High Similarity NPC228994
0.9091 High Similarity NPC477282
0.9091 High Similarity NPC81074
0.9079 High Similarity NPC476233
0.9067 High Similarity NPC158208
0.9067 High Similarity NPC196136
0.9067 High Similarity NPC243027
0.8961 High Similarity NPC147993
0.8947 High Similarity NPC470145
0.8831 High Similarity NPC133596
0.8831 High Similarity NPC302578
0.8831 High Similarity NPC192046
0.8831 High Similarity NPC128951
0.8831 High Similarity NPC474574
0.8831 High Similarity NPC477227
0.8831 High Similarity NPC11907
0.8831 High Similarity NPC105208
0.8831 High Similarity NPC64081
0.8816 High Similarity NPC472950
0.8816 High Similarity NPC472952
0.8816 High Similarity NPC231680
0.8816 High Similarity NPC91387
0.8816 High Similarity NPC270306
0.8765 High Similarity NPC320824
0.875 High Similarity NPC475388
0.875 High Similarity NPC154043
0.875 High Similarity NPC202688
0.875 High Similarity NPC60018
0.8718 High Similarity NPC67657
0.8718 High Similarity NPC18857
0.8701 High Similarity NPC163597
0.8667 High Similarity NPC252182
0.8667 High Similarity NPC470071
0.8667 High Similarity NPC127283
0.8667 High Similarity NPC8004
0.8667 High Similarity NPC1340
0.8667 High Similarity NPC187471
0.8659 High Similarity NPC266651
0.8608 High Similarity NPC287452
0.859 High Similarity NPC185915
0.8571 High Similarity NPC317242
0.8571 High Similarity NPC473436
0.8554 High Similarity NPC215968
0.8554 High Similarity NPC155531
0.8553 High Similarity NPC473238
0.8553 High Similarity NPC472341
0.8537 High Similarity NPC86238
0.8442 Intermediate Similarity NPC304499
0.8442 Intermediate Similarity NPC470151
0.8434 Intermediate Similarity NPC290612
0.8421 Intermediate Similarity NPC195530
0.8421 Intermediate Similarity NPC157777
0.8421 Intermediate Similarity NPC131506
0.84 Intermediate Similarity NPC241085
0.84 Intermediate Similarity NPC299948
0.84 Intermediate Similarity NPC470830
0.84 Intermediate Similarity NPC470833
0.84 Intermediate Similarity NPC66407
0.84 Intermediate Similarity NPC107919
0.8375 Intermediate Similarity NPC269333
0.8353 Intermediate Similarity NPC128475
0.8333 Intermediate Similarity NPC477283
0.8333 Intermediate Similarity NPC471240
0.8312 Intermediate Similarity NPC153719
0.8312 Intermediate Similarity NPC470610
0.8289 Intermediate Similarity NPC231945
0.8289 Intermediate Similarity NPC282454
0.8276 Intermediate Similarity NPC293609
0.8272 Intermediate Similarity NPC472943
0.8272 Intermediate Similarity NPC186588
0.8272 Intermediate Similarity NPC472951
0.8235 Intermediate Similarity NPC210658
0.8235 Intermediate Similarity NPC5943
0.8235 Intermediate Similarity NPC140446
0.8235 Intermediate Similarity NPC43912
0.8235 Intermediate Similarity NPC161928
0.8235 Intermediate Similarity NPC202937
0.8222 Intermediate Similarity NPC476040
0.8222 Intermediate Similarity NPC476021
0.8222 Intermediate Similarity NPC474994
0.8205 Intermediate Similarity NPC48795
0.8205 Intermediate Similarity NPC475458
0.8193 Intermediate Similarity NPC470070
0.8193 Intermediate Similarity NPC85095
0.8193 Intermediate Similarity NPC211135
0.8193 Intermediate Similarity NPC111582
0.8193 Intermediate Similarity NPC216420
0.8193 Intermediate Similarity NPC478054
0.8193 Intermediate Similarity NPC477285
0.8182 Intermediate Similarity NPC277774
0.8182 Intermediate Similarity NPC473279
0.8182 Intermediate Similarity NPC157422
0.8182 Intermediate Similarity NPC127094
0.8182 Intermediate Similarity NPC109457
0.8182 Intermediate Similarity NPC100586
0.8171 Intermediate Similarity NPC473257
0.8161 Intermediate Similarity NPC279329
0.8158 Intermediate Similarity NPC254037
0.8158 Intermediate Similarity NPC129829
0.8158 Intermediate Similarity NPC477820
0.814 Intermediate Similarity NPC476379
0.8133 Intermediate Similarity NPC475884
0.8133 Intermediate Similarity NPC473230
0.8118 Intermediate Similarity NPC131365
0.809 Intermediate Similarity NPC477224
0.809 Intermediate Similarity NPC3538
0.809 Intermediate Similarity NPC113500
0.809 Intermediate Similarity NPC30687
0.8072 Intermediate Similarity NPC470611
0.8072 Intermediate Similarity NPC477447
0.8072 Intermediate Similarity NPC477286
0.8072 Intermediate Similarity NPC470155
0.8072 Intermediate Similarity NPC477446
0.8072 Intermediate Similarity NPC286719
0.8068 Intermediate Similarity NPC114389
0.8068 Intermediate Similarity NPC219516
0.8068 Intermediate Similarity NPC473066
0.8068 Intermediate Similarity NPC59006
0.8068 Intermediate Similarity NPC36372
0.8052 Intermediate Similarity NPC232925
0.8052 Intermediate Similarity NPC192192
0.8052 Intermediate Similarity NPC251201
0.8052 Intermediate Similarity NPC63588
0.8049 Intermediate Similarity NPC66766
0.8049 Intermediate Similarity NPC117137
0.8046 Intermediate Similarity NPC82955
0.8046 Intermediate Similarity NPC20822
0.8046 Intermediate Similarity NPC131466
0.8046 Intermediate Similarity NPC228059
0.8046 Intermediate Similarity NPC473472
0.8026 Intermediate Similarity NPC472741
0.8026 Intermediate Similarity NPC474756
0.8 Intermediate Similarity NPC273290
0.8 Intermediate Similarity NPC477494
0.8 Intermediate Similarity NPC477602
0.8 Intermediate Similarity NPC473916
0.8 Intermediate Similarity NPC477601
0.8 Intermediate Similarity NPC17336
0.8 Intermediate Similarity NPC232044
0.8 Intermediate Similarity NPC92196
0.7978 Intermediate Similarity NPC137461
0.7978 Intermediate Similarity NPC311246
0.7978 Intermediate Similarity NPC256104
0.7978 Intermediate Similarity NPC182740
0.7978 Intermediate Similarity NPC211845
0.7978 Intermediate Similarity NPC122083
0.7978 Intermediate Similarity NPC167644
0.7976 Intermediate Similarity NPC477978
0.7976 Intermediate Similarity NPC241959
0.7955 Intermediate Similarity NPC223143
0.7955 Intermediate Similarity NPC10274
0.7952 Intermediate Similarity NPC470156
0.7952 Intermediate Similarity NPC190940
0.7952 Intermediate Similarity NPC470154
0.7952 Intermediate Similarity NPC73515
0.7931 Intermediate Similarity NPC281004
0.7927 Intermediate Similarity NPC476176
0.7912 Intermediate Similarity NPC473287
0.7912 Intermediate Similarity NPC252056
0.7907 Intermediate Similarity NPC121981
0.7907 Intermediate Similarity NPC472745
0.7895 Intermediate Similarity NPC63190
0.7895 Intermediate Similarity NPC48079
0.7889 Intermediate Similarity NPC151214
0.7889 Intermediate Similarity NPC191915
0.7889 Intermediate Similarity NPC309866
0.7889 Intermediate Similarity NPC175
0.7889 Intermediate Similarity NPC473503
0.7882 Intermediate Similarity NPC474156
0.7882 Intermediate Similarity NPC227260
0.7875 Intermediate Similarity NPC186851
0.7867 Intermediate Similarity NPC41577
0.7867 Intermediate Similarity NPC473276
0.7867 Intermediate Similarity NPC472946
0.7867 Intermediate Similarity NPC474380
0.7865 Intermediate Similarity NPC473830
0.7865 Intermediate Similarity NPC5632
0.7865 Intermediate Similarity NPC204881
0.7865 Intermediate Similarity NPC149966
0.7865 Intermediate Similarity NPC229801
0.7865 Intermediate Similarity NPC210759
0.7865 Intermediate Similarity NPC307167
0.7857 Intermediate Similarity NPC477284
0.7841 Intermediate Similarity NPC102725
0.7838 Intermediate Similarity NPC114891
0.7831 Intermediate Similarity NPC474714
0.7826 Intermediate Similarity NPC477223
0.7826 Intermediate Similarity NPC477222
0.7816 Intermediate Similarity NPC263802
0.7816 Intermediate Similarity NPC472396
0.7805 Intermediate Similarity NPC471045
0.7805 Intermediate Similarity NPC177343
0.7805 Intermediate Similarity NPC31828
0.7802 Intermediate Similarity NPC57964
0.7802 Intermediate Similarity NPC94582
0.7802 Intermediate Similarity NPC469710
0.7802 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 NPC16449 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
0.84 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7733 Intermediate Similarity NPD371 Approved
0.7619 Intermediate Similarity NPD6928 Phase 2
0.7391 Intermediate Similarity NPD8171 Discontinued
0.7375 Intermediate Similarity NPD4787 Phase 1
0.7176 Intermediate Similarity NPD6118 Approved
0.7176 Intermediate Similarity NPD6115 Approved
0.7176 Intermediate Similarity NPD6114 Approved
0.7176 Intermediate Similarity NPD6697 Approved
0.7073 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD6116 Phase 1
0.7024 Intermediate Similarity NPD3703 Phase 2
0.7011 Intermediate Similarity NPD7525 Registered
0.6941 Remote Similarity NPD6117 Approved
0.6905 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6848 Remote Similarity NPD7524 Approved
0.6829 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6829 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6747 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6707 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6707 Remote Similarity NPD5360 Phase 3
0.67 Remote Similarity NPD4159 Approved
0.6667 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6571 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6548 Remote Similarity NPD4244 Approved
0.6548 Remote Similarity NPD4245 Approved
0.6548 Remote Similarity NPD4789 Approved
0.6535 Remote Similarity NPD1700 Approved
0.6522 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6512 Remote Similarity NPD1810 Approved
0.6512 Remote Similarity NPD1811 Approved
0.6486 Remote Similarity NPD7516 Approved
0.6429 Remote Similarity NPD3698 Phase 2
0.6413 Remote Similarity NPD6695 Phase 3
0.6396 Remote Similarity NPD7328 Approved
0.6396 Remote Similarity NPD7327 Approved
0.6383 Remote Similarity NPD8308 Discontinued
0.6364 Remote Similarity NPD7991 Discontinued
0.6341 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6333 Remote Similarity NPD7645 Phase 2
0.6321 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6289 Remote Similarity NPD6700 Approved
0.6289 Remote Similarity NPD6701 Clinical (unspecified phase)
0.6279 Remote Similarity NPD4758 Discontinued
0.6277 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6264 Remote Similarity NPD6930 Phase 2
0.6264 Remote Similarity NPD6931 Approved
0.625 Remote Similarity NPD7339 Approved
0.625 Remote Similarity NPD3702 Approved
0.625 Remote Similarity NPD6942 Approved
0.6228 Remote Similarity NPD8378 Approved
0.6228 Remote Similarity NPD8296 Approved
0.6228 Remote Similarity NPD8380 Approved
0.6228 Remote Similarity NPD8335 Approved
0.6228 Remote Similarity NPD8379 Approved
0.6224 Remote Similarity NPD8035 Phase 2
0.6224 Remote Similarity NPD8034 Phase 2
0.6224 Remote Similarity NPD6703 Approved
0.6224 Remote Similarity NPD6702 Approved
0.6222 Remote Similarity NPD3671 Phase 1
0.6204 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6182 Remote Similarity NPD8133 Approved
0.618 Remote Similarity NPD6933 Approved
0.6176 Remote Similarity NPD7638 Approved
0.6163 Remote Similarity NPD2254 Approved
0.6163 Remote Similarity NPD2686 Approved
0.6163 Remote Similarity NPD2687 Approved
0.6154 Remote Similarity NPD6929 Approved
0.6146 Remote Similarity NPD7750 Discontinued
0.614 Remote Similarity NPD8294 Approved
0.614 Remote Similarity NPD8377 Approved
0.6118 Remote Similarity NPD6705 Phase 1
0.6117 Remote Similarity NPD7639 Approved
0.6117 Remote Similarity NPD7640 Approved
0.6111 Remote Similarity NPD6932 Approved
0.6092 Remote Similarity NPD5777 Approved
0.6087 Remote Similarity NPD4748 Discontinued
0.6087 Remote Similarity NPD8033 Approved
0.6071 Remote Similarity NPD6940 Discontinued
0.6044 Remote Similarity NPD5364 Discontinued
0.6019 Remote Similarity NPD8174 Phase 2
0.6 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6 Remote Similarity NPD7632 Discontinued
0.5979 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5978 Remote Similarity NPD6683 Phase 2
0.5963 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5955 Remote Similarity NPD6926 Approved
0.5955 Remote Similarity NPD6924 Approved
0.5938 Remote Similarity NPD6893 Approved
0.5934 Remote Similarity NPD5776 Phase 2
0.5934 Remote Similarity NPD6925 Approved
0.5926 Remote Similarity NPD6412 Phase 2
0.5926 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5914 Remote Similarity NPD7514 Phase 3
0.5909 Remote Similarity NPD6081 Approved
0.5905 Remote Similarity NPD5344 Discontinued
0.59 Remote Similarity NPD7087 Discontinued
0.5895 Remote Similarity NPD3669 Approved
0.5895 Remote Similarity NPD4788 Approved
0.5895 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5893 Remote Similarity NPD4632 Approved
0.5882 Remote Similarity NPD7507 Approved
0.5882 Remote Similarity NPD4224 Phase 2
0.5877 Remote Similarity NPD7115 Discovery
0.587 Remote Similarity NPD7145 Approved
0.5868 Remote Similarity NPD7319 Approved
0.5862 Remote Similarity NPD6319 Approved
0.5862 Remote Similarity NPD6059 Approved
0.5862 Remote Similarity NPD6054 Approved
0.5859 Remote Similarity NPD5328 Approved
0.5851 Remote Similarity NPD6902 Approved
0.5842 Remote Similarity NPD4202 Approved
0.5833 Remote Similarity NPD6675 Approved
0.5833 Remote Similarity NPD7128 Approved
0.5833 Remote Similarity NPD4786 Approved
0.5833 Remote Similarity NPD6402 Approved
0.5833 Remote Similarity NPD5739 Approved
0.5812 Remote Similarity NPD7503 Approved
0.5811 Remote Similarity NPD385 Approved
0.5811 Remote Similarity NPD384 Approved
0.581 Remote Similarity NPD8418 Phase 2
0.5804 Remote Similarity NPD8297 Approved
0.58 Remote Similarity NPD3168 Discontinued
0.5769 Remote Similarity NPD4755 Approved
0.5766 Remote Similarity NPD4634 Approved
0.5763 Remote Similarity NPD6370 Approved
0.5745 Remote Similarity NPD7509 Discontinued
0.5745 Remote Similarity NPD7332 Phase 2
0.5743 Remote Similarity NPD6079 Approved
0.573 Remote Similarity NPD4243 Approved
0.5727 Remote Similarity NPD6899 Approved
0.5727 Remote Similarity NPD6881 Approved
0.5727 Remote Similarity NPD7320 Approved
0.5714 Remote Similarity NPD3618 Phase 1
0.5714 Remote Similarity NPD7604 Phase 2
0.5688 Remote Similarity NPD6008 Approved
0.5686 Remote Similarity NPD6399 Phase 3
0.5684 Remote Similarity NPD6898 Phase 1
0.5678 Remote Similarity NPD6921 Approved
0.5678 Remote Similarity NPD6015 Approved
0.5678 Remote Similarity NPD6016 Approved
0.5676 Remote Similarity NPD388 Approved
0.5676 Remote Similarity NPD6373 Approved
0.5676 Remote Similarity NPD6372 Approved
0.5676 Remote Similarity NPD386 Approved
0.5667 Remote Similarity NPD7492 Approved
0.566 Remote Similarity NPD5285 Approved
0.566 Remote Similarity NPD4696 Approved
0.566 Remote Similarity NPD4700 Approved
0.566 Remote Similarity NPD5286 Approved
0.5656 Remote Similarity NPD7736 Approved
0.5636 Remote Similarity NPD5697 Approved
0.5636 Remote Similarity NPD5701 Approved
0.563 Remote Similarity NPD5988 Approved
0.5625 Remote Similarity NPD6883 Approved
0.5625 Remote Similarity NPD7290 Approved
0.5625 Remote Similarity NPD7102 Approved
0.5625 Remote Similarity NPD3667 Approved
0.562 Remote Similarity NPD6616 Approved
0.5619 Remote Similarity NPD7920 Phase 3
0.5619 Remote Similarity NPD7919 Phase 3
0.5604 Remote Similarity NPD4784 Approved
0.5604 Remote Similarity NPD4785 Approved
0.5603 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5603 Remote Similarity NPD6009 Approved

Structure

External Identifiers

PubChem CID   44583439
ChEMBL   CHEMBL497816
ZINC  

Physicochemical Properties

Molecular Weight:  418.34
ALogP:  0.4133
MLogP:  4.1
XLogP:  8.354
# Rotatable Bonds:  12
Polar Surface Area:  52.99
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  30

Download Data

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