Natural Product: NPC476955

Natural Product ID:  NPC476955
Common Name:   Daphnilongeridine
IUPAC Name:  
Synonyms:   Daphnilongeridine
Molecular Formula:   C32H51NO4
Standard InCHIKey:  VQBLZPKBXFEWGF-YXXCWOAOSA-N
Standard InCHI:  InChI=1S/C32H51NO4/c1-18(2)20-9-14-28(4)21-10-16-31-13-7-8-23(31)32(28,25(20)33-26(21)31)17-11-22-29(5)15-12-24(36-19(3)34)30(22,6)27(35)37-29/h18,20-27,33,35H,7-17H2,1-6H3/t20-,21?,22?,23-,24-,25-,26?,27-,28+,29-,30+,31-,32+/m1/s1
Canonical SMILES:  CC(=O)O[C@@H]1CC[C@@]2(C([C@]1(C)[C@H](O)O2)CC[C@@]12[C@@H]3NC4[C@@]5([C@H]1CCC5)CCC4[C@]2(C)CC[C@@H]3C(C)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
NPO19447 Daphniphyllum subverticillatum Species Daphniphyllaceae Eukaryota leaves PMID[19739650]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens IC50 = 9500 nM 19739650
NPT168 Cell Line P388 Mus musculus IC50 = 2400 nM 19739650
NPT181 Cell Line Bel-7402 Homo sapiens IC50 = 9700 nM 19739650
NPT1059 Cell Line HMEC Homo sapiens IC50 = 2700 nM 19739650

  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 NPC476955 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
0.7236 Intermediate Similarity NPC476502
0.7197 Intermediate Similarity NPC262050
0.7168 Intermediate Similarity NPC155985
0.7099 Intermediate Similarity NPC309249
0.7073 Intermediate Similarity NPC28224
0.7018 Intermediate Similarity NPC174117
0.7 Intermediate Similarity NPC267217
0.7 Intermediate Similarity NPC83047
0.7 Intermediate Similarity NPC8009
0.7 Intermediate Similarity NPC48127
0.6983 Remote Similarity NPC475249
0.6977 Remote Similarity NPC473477
0.6967 Remote Similarity NPC139778
0.6905 Remote Similarity NPC39485
0.6905 Remote Similarity NPC221196
0.6897 Remote Similarity NPC473537
0.6894 Remote Similarity NPC476497
0.6864 Remote Similarity NPC475518
0.6842 Remote Similarity NPC476967
0.6838 Remote Similarity NPC252564
0.6818 Remote Similarity NPC476501
0.6812 Remote Similarity NPC287885
0.681 Remote Similarity NPC237071
0.681 Remote Similarity NPC238796
0.681 Remote Similarity NPC203434
0.6794 Remote Similarity NPC296686
0.678 Remote Similarity NPC201712
0.6767 Remote Similarity NPC212106
0.6667 Remote Similarity NPC476503
0.6667 Remote Similarity NPC297058
0.6667 Remote Similarity NPC478137
0.664 Remote Similarity NPC34977
0.664 Remote Similarity NPC246399
0.664 Remote Similarity NPC474459
0.6618 Remote Similarity NPC15249
0.6618 Remote Similarity NPC25455
0.6613 Remote Similarity NPC473994
0.6589 Remote Similarity NPC475887
0.6587 Remote Similarity NPC474452
0.6585 Remote Similarity NPC317534
0.6583 Remote Similarity NPC475574
0.6583 Remote Similarity NPC476512
0.6583 Remote Similarity NPC108227
0.6583 Remote Similarity NPC472081
0.6581 Remote Similarity NPC94582
0.6581 Remote Similarity NPC57964
0.6579 Remote Similarity NPC323156
0.6569 Remote Similarity NPC122819
0.6565 Remote Similarity NPC476504
0.656 Remote Similarity NPC472313
0.6555 Remote Similarity NPC220111
0.6549 Remote Similarity NPC21035
0.6538 Remote Similarity NPC475340
0.6529 Remote Similarity NPC310138
0.6529 Remote Similarity NPC470029
0.6529 Remote Similarity NPC134967
0.6529 Remote Similarity NPC114700
0.6522 Remote Similarity NPC312637
0.6522 Remote Similarity NPC147753
0.6522 Remote Similarity NPC150057
0.6508 Remote Similarity NPC66862
0.6508 Remote Similarity NPC79238
0.65 Remote Similarity NPC470030
0.6496 Remote Similarity NPC151214
0.6496 Remote Similarity NPC191915
0.6493 Remote Similarity NPC48886
0.6493 Remote Similarity NPC265275
0.6493 Remote Similarity NPC94881
0.6489 Remote Similarity NPC96080
0.6489 Remote Similarity NPC208118
0.6489 Remote Similarity NPC99905
0.6475 Remote Similarity NPC476837
0.6475 Remote Similarity NPC97260
0.6475 Remote Similarity NPC139181
0.6466 Remote Similarity NPC307167
0.6466 Remote Similarity NPC229801
0.6466 Remote Similarity NPC210759
0.646 Remote Similarity NPC471410
0.646 Remote Similarity NPC471411
0.6457 Remote Similarity NPC476498
0.6441 Remote Similarity NPC21897
0.6435 Remote Similarity NPC82955
0.6429 Remote Similarity NPC72753
0.6423 Remote Similarity NPC478139
0.6417 Remote Similarity NPC292775
0.6396 Remote Similarity NPC2096
0.6396 Remote Similarity NPC208912
0.6387 Remote Similarity NPC296936
0.6387 Remote Similarity NPC156377
0.6387 Remote Similarity NPC252056
0.6364 Remote Similarity NPC470594
0.6364 Remote Similarity NPC470593
0.6357 Remote Similarity NPC476499
0.6356 Remote Similarity NPC45959
0.6356 Remote Similarity NPC305418
0.6356 Remote Similarity NPC252253
0.6349 Remote Similarity NPC95920
0.6349 Remote Similarity NPC253645
0.6349 Remote Similarity NPC85001
0.6349 Remote Similarity NPC147835
0.6339 Remote Similarity NPC474346
0.6339 Remote Similarity NPC474253
0.6339 Remote Similarity NPC477285
0.6339 Remote Similarity NPC213737
0.6339 Remote Similarity NPC475820
0.6339 Remote Similarity NPC474284
0.6339 Remote Similarity NPC111582
0.6333 Remote Similarity NPC470591
0.6333 Remote Similarity NPC474164
0.6328 Remote Similarity NPC124358
0.6316 Remote Similarity NPC155531
0.6316 Remote Similarity NPC215968
0.6311 Remote Similarity NPC476839
0.6311 Remote Similarity NPC476838
0.6308 Remote Similarity NPC304646
0.6308 Remote Similarity NPC28280
0.6306 Remote Similarity NPC109533
0.6306 Remote Similarity NPC73515
0.6293 Remote Similarity NPC131466
0.6283 Remote Similarity NPC18953
0.6281 Remote Similarity NPC471375
0.6281 Remote Similarity NPC471374
0.6281 Remote Similarity NPC209798
0.6273 Remote Similarity NPC220379
0.6271 Remote Similarity NPC256104
0.6271 Remote Similarity NPC311246
0.6271 Remote Similarity NPC122083
0.6271 Remote Similarity NPC88962
0.6271 Remote Similarity NPC167644
0.6271 Remote Similarity NPC144790
0.6271 Remote Similarity NPC211845
0.6271 Remote Similarity NPC149400
0.6271 Remote Similarity NPC182740
0.6261 Remote Similarity NPC110365
0.6261 Remote Similarity NPC43912
0.6261 Remote Similarity NPC140446
0.6261 Remote Similarity NPC213658
0.6261 Remote Similarity NPC45833
0.6261 Remote Similarity NPC62202
0.626 Remote Similarity NPC176012
0.625 Remote Similarity NPC476510
0.625 Remote Similarity NPC142264
0.625 Remote Similarity NPC289140
0.625 Remote Similarity NPC139271
0.625 Remote Similarity NPC304011
0.625 Remote Similarity NPC286719
0.625 Remote Similarity NPC477286
0.624 Remote Similarity NPC195841
0.624 Remote Similarity NPC233256
0.6239 Remote Similarity NPC473542
0.623 Remote Similarity NPC471426
0.623 Remote Similarity NPC471427
0.623 Remote Similarity NPC51579
0.623 Remote Similarity NPC471428
0.6228 Remote Similarity NPC290612
0.6228 Remote Similarity NPC235402
0.6218 Remote Similarity NPC473851
0.6218 Remote Similarity NPC113500
0.6218 Remote Similarity NPC3538
0.6218 Remote Similarity NPC174024
0.6218 Remote Similarity NPC473774
0.6218 Remote Similarity NPC131693
0.6218 Remote Similarity NPC475436
0.6218 Remote Similarity NPC291547
0.6218 Remote Similarity NPC24960
0.6218 Remote Similarity NPC477224
0.6218 Remote Similarity NPC253268
0.6218 Remote Similarity NPC312678
0.6218 Remote Similarity NPC179859
0.6218 Remote Similarity NPC175
0.621 Remote Similarity NPC97336
0.6198 Remote Similarity NPC477223
0.6198 Remote Similarity NPC233649
0.6198 Remote Similarity NPC477222
0.6198 Remote Similarity NPC210157
0.6198 Remote Similarity NPC470028
0.6186 Remote Similarity NPC5632
0.6186 Remote Similarity NPC59006
0.6186 Remote Similarity NPC149966
0.6183 Remote Similarity NPC165396
0.6174 Remote Similarity NPC477283
0.6167 Remote Similarity NPC477494
0.6167 Remote Similarity NPC474399
0.6167 Remote Similarity NPC473064
0.6167 Remote Similarity NPC473065
0.6167 Remote Similarity NPC473067
0.6165 Remote Similarity NPC35037
0.6161 Remote Similarity NPC190940
0.6148 Remote Similarity NPC478138
0.614 Remote Similarity NPC175419
0.6134 Remote Similarity NPC477547
0.6134 Remote Similarity NPC472232
0.6134 Remote Similarity NPC48339
0.6134 Remote Similarity NPC234352
0.6134 Remote Similarity NPC141769
0.6134 Remote Similarity NPC250393
0.6134 Remote Similarity NPC297348
0.6134 Remote Similarity NPC472231
0.6134 Remote Similarity NPC477451
0.6134 Remote Similarity NPC325828

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476955 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
0.7 Intermediate Similarity NPD7646 Clinical (unspecified phase)
0.6897 Remote Similarity NPD7919 Phase 3
0.6897 Remote Similarity NPD7920 Phase 3
0.6838 Remote Similarity NPD8088 Phase 1
0.675 Remote Similarity NPD7987 Approved
0.675 Remote Similarity NPD7912 Approved
0.675 Remote Similarity NPD7986 Approved
0.675 Remote Similarity NPD7911 Approved
0.6693 Remote Similarity NPD6940 Discontinued
0.6693 Remote Similarity NPD7755 Approved
0.6693 Remote Similarity NPD7754 Approved
0.6639 Remote Similarity NPD8040 Discontinued
0.6639 Remote Similarity NPD6920 Discontinued
0.6585 Remote Similarity NPD7989 Approved
0.6585 Remote Similarity NPD7990 Approved
0.6581 Remote Similarity NPD7991 Discontinued
0.6569 Remote Similarity NPD8449 Approved
0.6522 Remote Similarity NPD8450 Suspended
0.646 Remote Similarity NPD8308 Discontinued
0.6364 Remote Similarity NPD8418 Phase 2
0.6328 Remote Similarity NPD8078 Approved
0.6328 Remote Similarity NPD8077 Approved
0.627 Remote Similarity NPD6415 Discontinued
0.6154 Remote Similarity NPD8298 Phase 2
0.6134 Remote Similarity NPD8171 Discontinued
0.6016 Remote Similarity NPD8174 Phase 2
0.5954 Remote Similarity NPD7336 Phase 2
0.5954 Remote Similarity NPD7335 Phase 2
0.5954 Remote Similarity NPD7337 Clinical (unspecified phase)
0.5929 Remote Similarity NPD6928 Phase 2
0.5906 Remote Similarity NPD8170 Clinical (unspecified phase)
0.5882 Remote Similarity NPD8346 Approved
0.5882 Remote Similarity NPD8347 Approved
0.5882 Remote Similarity NPD8345 Approved
0.5804 Remote Similarity NPD6116 Phase 1
0.5802 Remote Similarity NPD8087 Discontinued
0.5714 Remote Similarity NPD6117 Approved
0.5693 Remote Similarity NPD7519 Approved
0.5693 Remote Similarity NPD7517 Approved
0.5693 Remote Similarity NPD7518 Approved
0.5664 Remote Similarity NPD8143 Approved
0.5664 Remote Similarity NPD8144 Approved
0.5652 Remote Similarity NPD8294 Approved
0.5652 Remote Similarity NPD8377 Approved
0.5643 Remote Similarity NPD7122 Discontinued
0.5625 Remote Similarity NPD7751 Phase 1
0.562 Remote Similarity NPD7328 Approved
0.562 Remote Similarity NPD7327 Approved
0.5614 Remote Similarity NPD6115 Approved
0.5614 Remote Similarity NPD6697 Approved
0.5614 Remote Similarity NPD6114 Approved
0.5614 Remote Similarity NPD6118 Approved
0.5612 Remote Similarity NPD8380 Approved
0.5612 Remote Similarity NPD8296 Approved
0.5612 Remote Similarity NPD8378 Approved
0.5612 Remote Similarity NPD8379 Approved
0.5612 Remote Similarity NPD8033 Approved
0.5612 Remote Similarity NPD8335 Approved
0.5603 Remote Similarity NPD577 Phase 3
0.5603 Remote Similarity NPD591 Approved

Structure

External Identifiers

PubChem CID   46882262
ChEMBL   CHEMBL1078304
ZINC  

Physicochemical Properties

Molecular Weight:  513.38
ALogP:  -0.4285
MLogP:  4.43
XLogP:  7.097
# Rotatable Bonds:  13
Polar Surface Area:  67.79
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  37

Download Data

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