Natural Product: NPC472868

Natural Product ID:  NPC472868
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C31H44O5
Standard InCHIKey:  WTJIREHJYGENBE-LXXTYRMRSA-N
Standard InCHI:  InChI=1S/C31H44O5/c1-19(9-8-10-20(2)27(34)35)21-11-15-30(6)23(22(21)18-32)17-25-29(5)14-13-26(33)28(3,4)24(29)12-16-31(25,30)36-7/h10,17-19,21,24H,8-9,11-16H2,1-7H3,(H,34,35)/b20-10-/t19-,21-,24+,29+,30-,31+/m1/s1
Canonical SMILES:  O=CC1=C2C=C3[C@@]([C@@]2(CC[C@@H]1[C@@H](CC/C=C(C(=O)O)/C)C)C)(OC)CC[C@@H]1[C@]3(C)CCC(=O)C1(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
NPO912 Kadsura coccinea Species Schisandraceae Eukaryota PMID[26214125]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1452 Cell Line C8166 Homo sapiens CC50 > 200000 nM 15568767
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 = 116200 nM 17452482
NPT2 Others Unspecified Ratio CC50/EC50 > 1.7 19091557

  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 NPC472868 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
0.8763 High Similarity NPC472871
0.86 High Similarity NPC253826
0.8542 High Similarity NPC472870
0.8529 High Similarity NPC99411
0.8515 High Similarity NPC166745
0.8515 High Similarity NPC57079
0.8515 High Similarity NPC108368
0.8515 High Similarity NPC235464
0.8505 High Similarity NPC474315
0.85 High Similarity NPC190713
0.8454 Intermediate Similarity NPC36668
0.8454 Intermediate Similarity NPC118011
0.84 Intermediate Similarity NPC171395
0.8396 Intermediate Similarity NPC220155
0.8381 Intermediate Similarity NPC189863
0.835 Intermediate Similarity NPC118174
0.8349 Intermediate Similarity NPC73050
0.8333 Intermediate Similarity NPC471717
0.8333 Intermediate Similarity NPC218107
0.8333 Intermediate Similarity NPC472869
0.8317 Intermediate Similarity NPC301534
0.8317 Intermediate Similarity NPC250757
0.8302 Intermediate Similarity NPC475294
0.8283 Intermediate Similarity NPC473986
0.8283 Intermediate Similarity NPC204341
0.8283 Intermediate Similarity NPC474018
0.8269 Intermediate Similarity NPC155332
0.8269 Intermediate Similarity NPC114540
0.8269 Intermediate Similarity NPC32577
0.8265 Intermediate Similarity NPC262043
0.8257 Intermediate Similarity NPC69291
0.8252 Intermediate Similarity NPC266955
0.8247 Intermediate Similarity NPC136948
0.8241 Intermediate Similarity NPC16270
0.8235 Intermediate Similarity NPC126815
0.8235 Intermediate Similarity NPC170131
0.8235 Intermediate Similarity NPC476253
0.8224 Intermediate Similarity NPC472825
0.8224 Intermediate Similarity NPC177064
0.8218 Intermediate Similarity NPC139459
0.8208 Intermediate Similarity NPC266570
0.819 Intermediate Similarity NPC72151
0.819 Intermediate Similarity NPC180204
0.819 Intermediate Similarity NPC329345
0.819 Intermediate Similarity NPC112009
0.819 Intermediate Similarity NPC176883
0.819 Intermediate Similarity NPC475526
0.819 Intermediate Similarity NPC473283
0.8182 Intermediate Similarity NPC476437
0.8182 Intermediate Similarity NPC472866
0.8182 Intermediate Similarity NPC122056
0.8182 Intermediate Similarity NPC476369
0.8173 Intermediate Similarity NPC115899
0.8173 Intermediate Similarity NPC282524
0.8173 Intermediate Similarity NPC310981
0.8163 Intermediate Similarity NPC48107
0.8155 Intermediate Similarity NPC478056
0.8155 Intermediate Similarity NPC92275
0.8155 Intermediate Similarity NPC194196
0.8155 Intermediate Similarity NPC98868
0.8155 Intermediate Similarity NPC197386
0.8137 Intermediate Similarity NPC235053
0.8137 Intermediate Similarity NPC78473
0.8131 Intermediate Similarity NPC329048
0.8131 Intermediate Similarity NPC330011
0.8125 Intermediate Similarity NPC472864
0.8125 Intermediate Similarity NPC312824
0.8125 Intermediate Similarity NPC470493
0.8125 Intermediate Similarity NPC19849
0.8125 Intermediate Similarity NPC472865
0.8125 Intermediate Similarity NPC183580
0.8119 Intermediate Similarity NPC299100
0.8119 Intermediate Similarity NPC476415
0.8119 Intermediate Similarity NPC53685
0.8119 Intermediate Similarity NPC49670
0.8119 Intermediate Similarity NPC8993
0.8119 Intermediate Similarity NPC469406
0.8113 Intermediate Similarity NPC473175
0.8113 Intermediate Similarity NPC189616
0.8108 Intermediate Similarity NPC67259
0.8108 Intermediate Similarity NPC147912
0.81 Intermediate Similarity NPC475806
0.81 Intermediate Similarity NPC476187
0.81 Intermediate Similarity NPC473998
0.8095 Intermediate Similarity NPC136289
0.8095 Intermediate Similarity NPC320447
0.8091 Intermediate Similarity NPC475524
0.8091 Intermediate Similarity NPC100267
0.8081 Intermediate Similarity NPC473999
0.8081 Intermediate Similarity NPC5509
0.8081 Intermediate Similarity NPC309603
0.8077 Intermediate Similarity NPC35751
0.8077 Intermediate Similarity NPC470074
0.8077 Intermediate Similarity NPC476274
0.8077 Intermediate Similarity NPC201406
0.8073 Intermediate Similarity NPC29133
0.8061 Intermediate Similarity NPC181327
0.8061 Intermediate Similarity NPC477228
0.8061 Intermediate Similarity NPC128644
0.8058 Intermediate Similarity NPC141401
0.8058 Intermediate Similarity NPC202705
0.8058 Intermediate Similarity NPC320306
0.8058 Intermediate Similarity NPC108078
0.8058 Intermediate Similarity NPC99726
0.8058 Intermediate Similarity NPC208094
0.8058 Intermediate Similarity NPC474343
0.8058 Intermediate Similarity NPC107243
0.8058 Intermediate Similarity NPC110937
0.8058 Intermediate Similarity NPC291634
0.8056 Intermediate Similarity NPC473482
0.8056 Intermediate Similarity NPC475418
0.8056 Intermediate Similarity NPC318363
0.8039 Intermediate Similarity NPC209355
0.8039 Intermediate Similarity NPC180950
0.8039 Intermediate Similarity NPC476174
0.8039 Intermediate Similarity NPC293052
0.8039 Intermediate Similarity NPC295347
0.8036 Intermediate Similarity NPC148458
0.802 Intermediate Similarity NPC107674
0.802 Intermediate Similarity NPC472303
0.802 Intermediate Similarity NPC170220
0.802 Intermediate Similarity NPC250575
0.802 Intermediate Similarity NPC476416
0.802 Intermediate Similarity NPC214697
0.802 Intermediate Similarity NPC151722
0.802 Intermediate Similarity NPC474185
0.802 Intermediate Similarity NPC141497
0.802 Intermediate Similarity NPC38232
0.8019 Intermediate Similarity NPC476237
0.8019 Intermediate Similarity NPC475050
0.8019 Intermediate Similarity NPC120321
0.8 Intermediate Similarity NPC48010
0.8 Intermediate Similarity NPC194028
0.8 Intermediate Similarity NPC303559
0.8 Intermediate Similarity NPC224720
0.8 Intermediate Similarity NPC81530
0.8 Intermediate Similarity NPC476223
0.8 Intermediate Similarity NPC470961
0.8 Intermediate Similarity NPC168319
0.8 Intermediate Similarity NPC476240
0.7982 Intermediate Similarity NPC475065
0.7982 Intermediate Similarity NPC264954
0.7982 Intermediate Similarity NPC228477
0.7982 Intermediate Similarity NPC137911
0.7981 Intermediate Similarity NPC186810
0.7981 Intermediate Similarity NPC103051
0.7981 Intermediate Similarity NPC48647
0.7981 Intermediate Similarity NPC316598
0.798 Intermediate Similarity NPC117122
0.798 Intermediate Similarity NPC72397
0.7965 Intermediate Similarity NPC167606
0.7965 Intermediate Similarity NPC140055
0.7965 Intermediate Similarity NPC286528
0.7965 Intermediate Similarity NPC20302
0.7963 Intermediate Similarity NPC91034
0.7963 Intermediate Similarity NPC473284
0.7963 Intermediate Similarity NPC179380
0.7961 Intermediate Similarity NPC29152
0.7961 Intermediate Similarity NPC155676
0.7961 Intermediate Similarity NPC471039
0.7961 Intermediate Similarity NPC117133
0.7961 Intermediate Similarity NPC328371
0.7961 Intermediate Similarity NPC456
0.7961 Intermediate Similarity NPC472941
0.7941 Intermediate Similarity NPC474690
0.7941 Intermediate Similarity NPC279410
0.7941 Intermediate Similarity NPC38830
0.7941 Intermediate Similarity NPC159410
0.7941 Intermediate Similarity NPC292793
0.7941 Intermediate Similarity NPC471040
0.7941 Intermediate Similarity NPC119562
0.7938 Intermediate Similarity NPC164577
0.7938 Intermediate Similarity NPC248758
0.7928 Intermediate Similarity NPC191620
0.7928 Intermediate Similarity NPC470063
0.7925 Intermediate Similarity NPC469606
0.7925 Intermediate Similarity NPC473424
0.7925 Intermediate Similarity NPC273005
0.7925 Intermediate Similarity NPC31058
0.7925 Intermediate Similarity NPC308726
0.7925 Intermediate Similarity NPC119601
0.7925 Intermediate Similarity NPC22388
0.7925 Intermediate Similarity NPC293753
0.7925 Intermediate Similarity NPC475320
0.7921 Intermediate Similarity NPC86266
0.7921 Intermediate Similarity NPC110657
0.7921 Intermediate Similarity NPC212948
0.7921 Intermediate Similarity NPC472975
0.7921 Intermediate Similarity NPC289479
0.7921 Intermediate Similarity NPC470113
0.7921 Intermediate Similarity NPC212301
0.7917 Intermediate Similarity NPC472867
0.7913 Intermediate Similarity NPC476962
0.7913 Intermediate Similarity NPC474370
0.7913 Intermediate Similarity NPC184555
0.7909 Intermediate Similarity NPC37116
0.7905 Intermediate Similarity NPC471413
0.7905 Intermediate Similarity NPC154072
0.7905 Intermediate Similarity NPC474012
0.7905 Intermediate Similarity NPC476299

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472868 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
0.7965 Intermediate Similarity NPD7115 Discovery
0.7885 Intermediate Similarity NPD6084 Phase 2
0.7885 Intermediate Similarity NPD6083 Phase 2
0.7843 Intermediate Similarity NPD6399 Phase 3
0.7745 Intermediate Similarity NPD5281 Approved
0.7745 Intermediate Similarity NPD5693 Phase 1
0.7745 Intermediate Similarity NPD5284 Approved
0.7736 Intermediate Similarity NPD7639 Approved
0.7736 Intermediate Similarity NPD7640 Approved
0.7727 Intermediate Similarity NPD6881 Approved
0.7727 Intermediate Similarity NPD6899 Approved
0.7706 Intermediate Similarity NPD6402 Approved
0.7706 Intermediate Similarity NPD5739 Approved
0.7706 Intermediate Similarity NPD7128 Approved
0.7706 Intermediate Similarity NPD6675 Approved
0.7692 Intermediate Similarity NPD5695 Phase 3
0.7642 Intermediate Similarity NPD5696 Approved
0.7642 Intermediate Similarity NPD7638 Approved
0.7636 Intermediate Similarity NPD5697 Approved
0.7624 Intermediate Similarity NPD5737 Approved
0.7624 Intermediate Similarity NPD6672 Approved
0.76 Intermediate Similarity NPD6684 Approved
0.76 Intermediate Similarity NPD7334 Approved
0.76 Intermediate Similarity NPD7146 Approved
0.76 Intermediate Similarity NPD7521 Approved
0.76 Intermediate Similarity NPD6409 Approved
0.76 Intermediate Similarity NPD5330 Approved
0.7596 Intermediate Similarity NPD7748 Approved
0.7593 Intermediate Similarity NPD5211 Phase 2
0.7589 Intermediate Similarity NPD6883 Approved
0.7589 Intermediate Similarity NPD7290 Approved
0.7589 Intermediate Similarity NPD7102 Approved
0.7576 Intermediate Similarity NPD4786 Approved
0.7573 Intermediate Similarity NPD6079 Approved
0.7573 Intermediate Similarity NPD7515 Phase 2
0.7573 Intermediate Similarity NPD6050 Approved
0.7568 Intermediate Similarity NPD6011 Approved
0.7568 Intermediate Similarity NPD7320 Approved
0.7551 Intermediate Similarity NPD4223 Phase 3
0.7551 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7551 Intermediate Similarity NPD4221 Approved
0.7549 Intermediate Similarity NPD6904 Approved
0.7549 Intermediate Similarity NPD5328 Approved
0.7549 Intermediate Similarity NPD6080 Approved
0.7549 Intermediate Similarity NPD4753 Phase 2
0.7549 Intermediate Similarity NPD6673 Approved
0.7524 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7522 Intermediate Similarity NPD8130 Phase 1
0.7522 Intermediate Similarity NPD6617 Approved
0.7522 Intermediate Similarity NPD6869 Approved
0.7522 Intermediate Similarity NPD6650 Approved
0.7522 Intermediate Similarity NPD6649 Approved
0.7522 Intermediate Similarity NPD6847 Approved
0.75 Intermediate Similarity NPD6013 Approved
0.75 Intermediate Similarity NPD6373 Approved
0.75 Intermediate Similarity NPD5329 Approved
0.75 Intermediate Similarity NPD6012 Approved
0.75 Intermediate Similarity NPD4202 Approved
0.75 Intermediate Similarity NPD6372 Approved
0.75 Intermediate Similarity NPD6014 Approved
0.7477 Intermediate Similarity NPD5701 Approved
0.7476 Intermediate Similarity NPD5692 Phase 3
0.7456 Intermediate Similarity NPD8297 Approved
0.7456 Intermediate Similarity NPD6882 Approved
0.7455 Intermediate Similarity NPD5141 Approved
0.7453 Intermediate Similarity NPD4697 Phase 3
0.7451 Intermediate Similarity NPD6903 Approved
0.7451 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7426 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7426 Intermediate Similarity NPD5280 Approved
0.7426 Intermediate Similarity NPD4623 Approved
0.7426 Intermediate Similarity NPD3618 Phase 1
0.7426 Intermediate Similarity NPD4519 Discontinued
0.7426 Intermediate Similarity NPD4694 Approved
0.7407 Intermediate Similarity NPD5286 Approved
0.7407 Intermediate Similarity NPD4696 Approved
0.7407 Intermediate Similarity NPD5285 Approved
0.7404 Intermediate Similarity NPD5694 Approved
0.74 Intermediate Similarity NPD4197 Approved
0.74 Intermediate Similarity NPD3665 Phase 1
0.74 Intermediate Similarity NPD3133 Approved
0.74 Intermediate Similarity NPD3666 Approved
0.7383 Intermediate Similarity NPD4755 Approved
0.7383 Intermediate Similarity NPD7902 Approved
0.7379 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD3667 Approved
0.7368 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7358 Intermediate Similarity NPD4629 Approved
0.7358 Intermediate Similarity NPD5210 Approved
0.7339 Intermediate Similarity NPD5223 Approved
0.7315 Intermediate Similarity NPD4225 Approved
0.7308 Intermediate Similarity NPD5785 Approved
0.7308 Intermediate Similarity NPD5207 Approved
0.729 Intermediate Similarity NPD5222 Approved
0.729 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.729 Intermediate Similarity NPD5221 Approved
0.7282 Intermediate Similarity NPD5208 Approved
0.7273 Intermediate Similarity NPD4633 Approved
0.7273 Intermediate Similarity NPD5225 Approved
0.7273 Intermediate Similarity NPD5226 Approved
0.7273 Intermediate Similarity NPD5224 Approved
0.7255 Intermediate Similarity NPD4688 Approved
0.7255 Intermediate Similarity NPD5690 Phase 2
0.7255 Intermediate Similarity NPD5205 Approved
0.7255 Intermediate Similarity NPD4689 Approved
0.7255 Intermediate Similarity NPD4138 Approved
0.7255 Intermediate Similarity NPD6098 Approved
0.7255 Intermediate Similarity NPD4693 Phase 3
0.7255 Intermediate Similarity NPD5279 Phase 3
0.7255 Intermediate Similarity NPD4690 Approved
0.7248 Intermediate Similarity NPD4700 Approved
0.7248 Intermediate Similarity NPD6404 Discontinued
0.7241 Intermediate Similarity NPD4632 Approved
0.7232 Intermediate Similarity NPD6008 Approved
0.7222 Intermediate Similarity NPD5173 Approved
0.7212 Intermediate Similarity NPD6051 Approved
0.7207 Intermediate Similarity NPD5174 Approved
0.7207 Intermediate Similarity NPD5175 Approved
0.7184 Intermediate Similarity NPD3573 Approved
0.7172 Intermediate Similarity NPD4695 Discontinued
0.7157 Intermediate Similarity NPD1694 Approved
0.7157 Intermediate Similarity NPD1696 Phase 3
0.7154 Intermediate Similarity NPD7507 Approved
0.7143 Intermediate Similarity NPD6335 Approved
0.7129 Intermediate Similarity NPD4788 Approved
0.7119 Intermediate Similarity NPD6274 Approved
0.7117 Intermediate Similarity NPD7632 Discontinued
0.7103 Intermediate Similarity NPD7900 Approved
0.7103 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD6001 Approved
0.7083 Intermediate Similarity NPD7101 Approved
0.7083 Intermediate Similarity NPD7100 Approved
0.7071 Intermediate Similarity NPD4195 Approved
0.7059 Intermediate Similarity NPD3668 Phase 3
0.7059 Intermediate Similarity NPD6317 Approved
0.7059 Intermediate Similarity NPD6009 Approved
0.7054 Intermediate Similarity NPD4754 Approved
0.7037 Intermediate Similarity NPD5654 Approved
0.7009 Intermediate Similarity NPD6053 Discontinued
0.7 Intermediate Similarity NPD6314 Approved
0.7 Intermediate Similarity NPD6313 Approved
0.699 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6984 Remote Similarity NPD7319 Approved
0.6981 Remote Similarity NPD4096 Approved
0.6975 Remote Similarity NPD6868 Approved
0.6961 Remote Similarity NPD5362 Discontinued
0.6957 Remote Similarity NPD5128 Approved
0.6957 Remote Similarity NPD4729 Approved
0.6957 Remote Similarity NPD6686 Approved
0.6957 Remote Similarity NPD4730 Approved
0.6952 Remote Similarity NPD4518 Approved
0.693 Remote Similarity NPD4767 Approved
0.693 Remote Similarity NPD4768 Approved
0.6916 Remote Similarity NPD7637 Suspended
0.6916 Remote Similarity NPD6411 Approved
0.6916 Remote Similarity NPD8034 Phase 2
0.6916 Remote Similarity NPD8035 Phase 2
0.6909 Remote Similarity NPD5959 Approved
0.6897 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6885 Remote Similarity NPD6319 Approved
0.6855 Remote Similarity NPD7604 Phase 2
0.6852 Remote Similarity NPD5778 Approved
0.6852 Remote Similarity NPD5779 Approved
0.6852 Remote Similarity NPD5133 Approved
0.6838 Remote Similarity NPD5250 Approved
0.6838 Remote Similarity NPD5249 Phase 3
0.6838 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6838 Remote Similarity NPD6371 Approved
0.6838 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6838 Remote Similarity NPD5251 Approved
0.6838 Remote Similarity NPD5169 Approved
0.6838 Remote Similarity NPD4634 Approved
0.6838 Remote Similarity NPD5247 Approved
0.6838 Remote Similarity NPD5135 Approved
0.6838 Remote Similarity NPD5248 Approved
0.6829 Remote Similarity NPD7503 Approved
0.6829 Remote Similarity NPD6909 Approved
0.6829 Remote Similarity NPD5983 Phase 2
0.6829 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6829 Remote Similarity NPD6908 Approved
0.6827 Remote Similarity NPD5363 Approved
0.68 Remote Similarity NPD7492 Approved
0.68 Remote Similarity NPD3617 Approved
0.68 Remote Similarity NPD5784 Clinical (unspecified phase)
0.678 Remote Similarity NPD5215 Approved
0.678 Remote Similarity NPD5216 Approved
0.678 Remote Similarity NPD5217 Approved
0.678 Remote Similarity NPD5127 Approved
0.6754 Remote Similarity NPD6052 Approved
0.6748 Remote Similarity NPD6054 Approved
0.6746 Remote Similarity NPD6336 Discontinued
0.6746 Remote Similarity NPD6616 Approved
0.6735 Remote Similarity NPD4058 Approved
0.6735 Remote Similarity NPD5733 Approved
0.6729 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6729 Remote Similarity NPD6101 Approved
0.6724 Remote Similarity NPD6614 Approved
0.6724 Remote Similarity NPD6412 Phase 2
0.6699 Remote Similarity NPD5209 Approved
0.6698 Remote Similarity NPD4751 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3593374
ZINC  

Physicochemical Properties

Molecular Weight:  496.32
ALogP:  3.0947
MLogP:  4.32
XLogP:  3.781
# Rotatable Bonds:  15
Polar Surface Area:  80.67
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  36

Download Data

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