Natural Product: NPC471329

Natural Product ID:  NPC471329
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C36H52O4
Standard InCHIKey:  POHAQGQGMQNIJP-DCKDSAPASA-N
Standard InCHI:  InChI=1S/C36H52O4/c1-12-26(8)29(37)36-30(38)28-18-20-33(9,10)40-31(28)35(32(36)39,21-17-25(6)7)22-27(16-15-24(4)5)34(36,11)19-13-14-23(2)3/h14-15,17-18,20,26-27H,12-13,16,19,21-22H2,1-11H3/t26?,27-,34+,35+,36-/m0/s1
Canonical SMILES:  CCC(C(=O)[C@]12C(=O)C3=C([C@@](C1=O)(CC=C(C)C)C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)OC(C=C3)(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
NPO33449 hypericum cohaerens Species Hypericaceae Eukaryota PMID[23957453]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 20000 nM 26295746
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 20000 nM 26295746
NPT660 Cell Line SW480 Homo sapiens IC50 > 20000 nM 10820113
NPT83 Cell Line MCF7 Homo sapiens IC50 > 20000 nM 23252848
NPT116 Cell Line HL-60 Homo sapiens IC50 > 20000 nM 22624550

  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 NPC471329 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
1.0 High Similarity NPC296114
0.9882 High Similarity NPC213636
0.9882 High Similarity NPC253177
0.9882 High Similarity NPC280592
0.8444 Intermediate Similarity NPC476079
0.8444 Intermediate Similarity NPC103743
0.8444 Intermediate Similarity NPC113370
0.8352 Intermediate Similarity NPC478261
0.8352 Intermediate Similarity NPC478260
0.8352 Intermediate Similarity NPC478259
0.8261 Intermediate Similarity NPC284561
0.8242 Intermediate Similarity NPC38885
0.8222 Intermediate Similarity NPC307112
0.8182 Intermediate Similarity NPC44963
0.8182 Intermediate Similarity NPC472684
0.8152 Intermediate Similarity NPC472302
0.8132 Intermediate Similarity NPC470345
0.8065 Intermediate Similarity NPC472688
0.8065 Intermediate Similarity NPC472676
0.8046 Intermediate Similarity NPC478246
0.8046 Intermediate Similarity NPC478247
0.8043 Intermediate Similarity NPC125925
0.8 Intermediate Similarity NPC475083
0.798 Intermediate Similarity NPC194028
0.798 Intermediate Similarity NPC168319
0.7957 Intermediate Similarity NPC143025
0.7879 Intermediate Similarity NPC54705
0.7872 Intermediate Similarity NPC173042
0.7849 Intermediate Similarity NPC75315
0.7849 Intermediate Similarity NPC477228
0.7849 Intermediate Similarity NPC163016
0.7835 Intermediate Similarity NPC171395
0.7802 Intermediate Similarity NPC288281
0.78 Intermediate Similarity NPC474899
0.78 Intermediate Similarity NPC474912
0.7789 Intermediate Similarity NPC220454
0.7789 Intermediate Similarity NPC212679
0.7789 Intermediate Similarity NPC469595
0.7778 Intermediate Similarity NPC189237
0.7766 Intermediate Similarity NPC72397
0.7755 Intermediate Similarity NPC472675
0.7755 Intermediate Similarity NPC21681
0.7745 Intermediate Similarity NPC476001
0.7745 Intermediate Similarity NPC474898
0.7742 Intermediate Similarity NPC220478
0.7742 Intermediate Similarity NPC477478
0.7742 Intermediate Similarity NPC477479
0.7732 Intermediate Similarity NPC38830
0.7708 Intermediate Similarity NPC478243
0.7708 Intermediate Similarity NPC478244
0.7677 Intermediate Similarity NPC472731
0.7677 Intermediate Similarity NPC239895
0.7677 Intermediate Similarity NPC472732
0.767 Intermediate Similarity NPC478052
0.766 Intermediate Similarity NPC181327
0.7653 Intermediate Similarity NPC295347
0.7647 Intermediate Similarity NPC473283
0.7647 Intermediate Similarity NPC271059
0.7647 Intermediate Similarity NPC25666
0.7647 Intermediate Similarity NPC329345
0.7647 Intermediate Similarity NPC475526
0.764 Intermediate Similarity NPC275494
0.764 Intermediate Similarity NPC471409
0.7634 Intermediate Similarity NPC189311
0.7634 Intermediate Similarity NPC470048
0.7634 Intermediate Similarity NPC137493
0.7629 Intermediate Similarity NPC248193
0.7619 Intermediate Similarity NPC137911
0.7619 Intermediate Similarity NPC228477
0.7604 Intermediate Similarity NPC476369
0.7604 Intermediate Similarity NPC476437
0.7604 Intermediate Similarity NPC113393
0.7604 Intermediate Similarity NPC223093
0.7604 Intermediate Similarity NPC469372
0.76 Intermediate Similarity NPC472687
0.76 Intermediate Similarity NPC99657
0.76 Intermediate Similarity NPC471330
0.76 Intermediate Similarity NPC203388
0.76 Intermediate Similarity NPC471331
0.7576 Intermediate Similarity NPC472734
0.7576 Intermediate Similarity NPC472733
0.7551 Intermediate Similarity NPC476415
0.7526 Intermediate Similarity NPC166110
0.7526 Intermediate Similarity NPC190442
0.7525 Intermediate Similarity NPC472728
0.7525 Intermediate Similarity NPC472727
0.7524 Intermediate Similarity NPC220155
0.75 Intermediate Similarity NPC2049
0.75 Intermediate Similarity NPC110937
0.75 Intermediate Similarity NPC478233
0.75 Intermediate Similarity NPC280833
0.75 Intermediate Similarity NPC266570
0.75 Intermediate Similarity NPC118011
0.75 Intermediate Similarity NPC36668
0.75 Intermediate Similarity NPC53844
0.75 Intermediate Similarity NPC27105
0.75 Intermediate Similarity NPC321496
0.75 Intermediate Similarity NPC208094
0.7477 Intermediate Similarity NPC324683
0.7476 Intermediate Similarity NPC470954
0.7475 Intermediate Similarity NPC209355
0.7474 Intermediate Similarity NPC471728
0.7474 Intermediate Similarity NPC171722
0.7474 Intermediate Similarity NPC478145
0.7451 Intermediate Similarity NPC310981
0.7451 Intermediate Similarity NPC476888
0.7451 Intermediate Similarity NPC93744
0.7451 Intermediate Similarity NPC472637
0.7449 Intermediate Similarity NPC1108
0.7449 Intermediate Similarity NPC229976
0.7447 Intermediate Similarity NPC478245
0.7444 Intermediate Similarity NPC189485
0.7434 Intermediate Similarity NPC476225
0.7429 Intermediate Similarity NPC476958
0.7429 Intermediate Similarity NPC473169
0.7426 Intermediate Similarity NPC153776
0.7426 Intermediate Similarity NPC472730
0.7426 Intermediate Similarity NPC472729
0.7426 Intermediate Similarity NPC177680
0.7426 Intermediate Similarity NPC471582
0.7423 Intermediate Similarity NPC212369
0.7423 Intermediate Similarity NPC8062
0.7419 Intermediate Similarity NPC470047
0.7419 Intermediate Similarity NPC470046
0.7404 Intermediate Similarity NPC470297
0.74 Intermediate Similarity NPC112654
0.7396 Intermediate Similarity NPC24816
0.7396 Intermediate Similarity NPC307298
0.7391 Intermediate Similarity NPC474085
0.7391 Intermediate Similarity NPC225515
0.7391 Intermediate Similarity NPC474955
0.7391 Intermediate Similarity NPC282293
0.7383 Intermediate Similarity NPC16270
0.7379 Intermediate Similarity NPC40918
0.7379 Intermediate Similarity NPC476890
0.7379 Intermediate Similarity NPC320447
0.7374 Intermediate Similarity NPC84893
0.7374 Intermediate Similarity NPC477241
0.7374 Intermediate Similarity NPC473435
0.7374 Intermediate Similarity NPC477129
0.7374 Intermediate Similarity NPC473280
0.7374 Intermediate Similarity NPC473431
0.7374 Intermediate Similarity NPC470697
0.7374 Intermediate Similarity NPC471078
0.7374 Intermediate Similarity NPC477130
0.7368 Intermediate Similarity NPC470051
0.7368 Intermediate Similarity NPC470346
0.7368 Intermediate Similarity NPC470050
0.7363 Intermediate Similarity NPC28319
0.7358 Intermediate Similarity NPC473482
0.7358 Intermediate Similarity NPC475418
0.7358 Intermediate Similarity NPC318363
0.7353 Intermediate Similarity NPC476933
0.7347 Intermediate Similarity NPC473986
0.7347 Intermediate Similarity NPC32944
0.7347 Intermediate Similarity NPC204341
0.7347 Intermediate Similarity NPC474018
0.7347 Intermediate Similarity NPC472975
0.7347 Intermediate Similarity NPC193396
0.734 Intermediate Similarity NPC476412
0.7333 Intermediate Similarity NPC85529
0.7333 Intermediate Similarity NPC189863
0.7333 Intermediate Similarity NPC472300
0.7333 Intermediate Similarity NPC54996
0.7333 Intermediate Similarity NPC32006
0.7327 Intermediate Similarity NPC151488
0.7327 Intermediate Similarity NPC84335
0.7327 Intermediate Similarity NPC38530
0.732 Intermediate Similarity NPC5509
0.732 Intermediate Similarity NPC285982
0.732 Intermediate Similarity NPC474918
0.732 Intermediate Similarity NPC474844
0.732 Intermediate Similarity NPC95364
0.732 Intermediate Similarity NPC142159
0.7315 Intermediate Similarity NPC474315
0.7312 Intermediate Similarity NPC268122
0.7308 Intermediate Similarity NPC72151
0.7308 Intermediate Similarity NPC291154
0.7308 Intermediate Similarity NPC476889
0.7303 Intermediate Similarity NPC65650
0.7303 Intermediate Similarity NPC473171
0.73 Intermediate Similarity NPC31021
0.73 Intermediate Similarity NPC777
0.73 Intermediate Similarity NPC33473
0.7292 Intermediate Similarity NPC478144
0.7292 Intermediate Similarity NPC476409
0.7292 Intermediate Similarity NPC30421
0.729 Intermediate Similarity NPC475065
0.7283 Intermediate Similarity NPC476809
0.7282 Intermediate Similarity NPC469657
0.7282 Intermediate Similarity NPC473174
0.7282 Intermediate Similarity NPC323441
0.7282 Intermediate Similarity NPC244456
0.7273 Intermediate Similarity NPC476416
0.7273 Intermediate Similarity NPC271652
0.7273 Intermediate Similarity NPC169343
0.7273 Intermediate Similarity NPC474807
0.7264 Intermediate Similarity NPC475294
0.7264 Intermediate Similarity NPC91034
0.7263 Intermediate Similarity NPC241512

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471329 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
0.7347 Intermediate Similarity NPD5694 Approved
0.7347 Intermediate Similarity NPD6050 Approved
0.7347 Intermediate Similarity NPD5693 Phase 1
0.7292 Intermediate Similarity NPD3573 Approved
0.7245 Intermediate Similarity NPD5692 Phase 3
0.7245 Intermediate Similarity NPD5207 Approved
0.7188 Intermediate Similarity NPD4623 Approved
0.7188 Intermediate Similarity NPD4519 Discontinued
0.7143 Intermediate Similarity NPD6904 Approved
0.7143 Intermediate Similarity NPD6080 Approved
0.7143 Intermediate Similarity NPD6673 Approved
0.7128 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD8039 Approved
0.7097 Intermediate Similarity NPD4695 Discontinued
0.7041 Intermediate Similarity NPD6672 Approved
0.7041 Intermediate Similarity NPD5737 Approved
0.701 Intermediate Similarity NPD6684 Approved
0.701 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.701 Intermediate Similarity NPD7521 Approved
0.701 Intermediate Similarity NPD6409 Approved
0.701 Intermediate Similarity NPD5280 Approved
0.701 Intermediate Similarity NPD4694 Approved
0.701 Intermediate Similarity NPD7146 Approved
0.701 Intermediate Similarity NPD7334 Approved
0.701 Intermediate Similarity NPD5330 Approved
0.7 Intermediate Similarity NPD4687 Approved
0.7 Intermediate Similarity NPD5733 Approved
0.7 Intermediate Similarity NPD4058 Approved
0.7 Intermediate Similarity NPD5284 Approved
0.7 Intermediate Similarity NPD5281 Approved
0.697 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6947 Remote Similarity NPD4223 Phase 3
0.6947 Remote Similarity NPD4221 Approved
0.6907 Remote Similarity NPD5329 Approved
0.6907 Remote Similarity NPD1694 Approved
0.6869 Remote Similarity NPD5208 Approved
0.6869 Remote Similarity NPD6903 Approved
0.6869 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6863 Remote Similarity NPD7748 Approved
0.6863 Remote Similarity NPD7900 Approved
0.6863 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6842 Remote Similarity NPD7115 Discovery
0.6837 Remote Similarity NPD5690 Phase 2
0.6837 Remote Similarity NPD6098 Approved
0.6832 Remote Similarity NPD6411 Approved
0.6804 Remote Similarity NPD4197 Approved
0.6796 Remote Similarity NPD5654 Approved
0.6796 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6778 Remote Similarity NPD5276 Approved
0.6742 Remote Similarity NPD4137 Phase 3
0.6702 Remote Similarity NPD3617 Approved
0.6667 Remote Similarity NPD4690 Approved
0.6667 Remote Similarity NPD6083 Phase 2
0.6667 Remote Similarity NPD5279 Phase 3
0.6667 Remote Similarity NPD4688 Approved
0.6667 Remote Similarity NPD5959 Approved
0.6667 Remote Similarity NPD6084 Phase 2
0.6667 Remote Similarity NPD7902 Approved
0.6667 Remote Similarity NPD4138 Approved
0.6667 Remote Similarity NPD5205 Approved
0.6667 Remote Similarity NPD4689 Approved
0.6667 Remote Similarity NPD4747 Approved
0.6667 Remote Similarity NPD4691 Approved
0.6667 Remote Similarity NPD4693 Phase 3
0.6667 Remote Similarity NPD6079 Approved
0.6635 Remote Similarity NPD5695 Phase 3
0.6634 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6634 Remote Similarity NPD6101 Approved
0.6634 Remote Similarity NPD4753 Phase 2
0.6634 Remote Similarity NPD5328 Approved
0.6633 Remote Similarity NPD3665 Phase 1
0.6633 Remote Similarity NPD3133 Approved
0.6633 Remote Similarity NPD3666 Approved
0.6602 Remote Similarity NPD5778 Approved
0.6602 Remote Similarity NPD5779 Approved
0.6598 Remote Similarity NPD5209 Approved
0.6571 Remote Similarity NPD7732 Phase 3
0.6569 Remote Similarity NPD4096 Approved
0.6538 Remote Similarity NPD6001 Approved
0.6535 Remote Similarity NPD4518 Approved
0.6505 Remote Similarity NPD7515 Phase 2
0.65 Remote Similarity NPD3618 Phase 1
0.6491 Remote Similarity NPD6053 Discontinued
0.6476 Remote Similarity NPD5210 Approved
0.6476 Remote Similarity NPD4629 Approved
0.6471 Remote Similarity NPD6051 Approved
0.6465 Remote Similarity NPD3668 Phase 3
0.6465 Remote Similarity NPD4786 Approved
0.6458 Remote Similarity NPD4195 Approved
0.6449 Remote Similarity NPD5696 Approved
0.6449 Remote Similarity NPD7638 Approved
0.6442 Remote Similarity NPD5133 Approved
0.6442 Remote Similarity NPD6399 Phase 3
0.6429 Remote Similarity NPD6881 Approved
0.6429 Remote Similarity NPD3667 Approved
0.6429 Remote Similarity NPD6899 Approved
0.6422 Remote Similarity NPD5211 Phase 2
0.6415 Remote Similarity NPD5222 Approved
0.6415 Remote Similarity NPD5221 Approved
0.6415 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6404 Remote Similarity NPD7331 Phase 2
0.6404 Remote Similarity NPD8130 Phase 1
0.6396 Remote Similarity NPD6402 Approved
0.6396 Remote Similarity NPD5739 Approved
0.6396 Remote Similarity NPD6675 Approved
0.6396 Remote Similarity NPD7128 Approved
0.6389 Remote Similarity NPD5286 Approved
0.6389 Remote Similarity NPD7639 Approved
0.6389 Remote Similarity NPD7640 Approved
0.6389 Remote Similarity NPD4696 Approved
0.6389 Remote Similarity NPD5285 Approved
0.6381 Remote Similarity NPD5282 Discontinued
0.6364 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6052 Approved
0.6355 Remote Similarity NPD5173 Approved
0.6355 Remote Similarity NPD4755 Approved
0.6348 Remote Similarity NPD8297 Approved
0.6339 Remote Similarity NPD6614 Approved
0.6339 Remote Similarity NPD5697 Approved
0.633 Remote Similarity NPD5223 Approved
0.6316 Remote Similarity NPD7102 Approved
0.6316 Remote Similarity NPD7290 Approved
0.6316 Remote Similarity NPD6883 Approved
0.6306 Remote Similarity NPD5141 Approved
0.6292 Remote Similarity NPD7341 Phase 2
0.6286 Remote Similarity NPD4202 Approved
0.6283 Remote Similarity NPD7320 Approved
0.6283 Remote Similarity NPD6011 Approved
0.6281 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6273 Remote Similarity NPD5225 Approved
0.6273 Remote Similarity NPD4633 Approved
0.6273 Remote Similarity NPD5224 Approved
0.6273 Remote Similarity NPD5226 Approved
0.6264 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6263 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6262 Remote Similarity NPD4697 Phase 3
0.6262 Remote Similarity NPD7614 Phase 1
0.6261 Remote Similarity NPD6650 Approved
0.6261 Remote Similarity NPD6847 Approved
0.6261 Remote Similarity NPD6649 Approved
0.6261 Remote Similarity NPD6869 Approved
0.6261 Remote Similarity NPD6617 Approved
0.625 Remote Similarity NPD5785 Approved
0.625 Remote Similarity NPD6008 Approved
0.6239 Remote Similarity NPD6404 Discontinued
0.6239 Remote Similarity NPD4700 Approved
0.6228 Remote Similarity NPD6372 Approved
0.6228 Remote Similarity NPD6013 Approved
0.6228 Remote Similarity NPD6014 Approved
0.6228 Remote Similarity NPD6012 Approved
0.6228 Remote Similarity NPD6373 Approved
0.6224 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6216 Remote Similarity NPD5175 Approved
0.6216 Remote Similarity NPD5174 Approved
0.6207 Remote Similarity NPD6882 Approved
0.6207 Remote Similarity NPD1609 Clinical (unspecified phase)
0.62 Remote Similarity NPD4788 Approved
0.6195 Remote Similarity NPD5701 Approved
0.6174 Remote Similarity NPD4634 Approved
0.6168 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6162 Remote Similarity NPD4139 Approved
0.6162 Remote Similarity NPD8028 Phase 2
0.6162 Remote Similarity NPD4692 Approved
0.6161 Remote Similarity NPD5909 Discontinued
0.6147 Remote Similarity NPD4225 Approved
0.614 Remote Similarity NPD6686 Approved
0.6126 Remote Similarity NPD5091 Approved
0.6121 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6116 Remote Similarity NPD6054 Approved
0.6098 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6078 Remote Similarity NPD1696 Phase 3
0.6071 Remote Similarity NPD4754 Approved
0.6066 Remote Similarity NPD7503 Approved
0.6053 Remote Similarity NPD6412 Phase 2
0.6053 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6044 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6038 Remote Similarity NPD7637 Suspended
0.6017 Remote Similarity NPD6858 Approved
0.6017 Remote Similarity NPD7094 Approved
0.6016 Remote Similarity NPD7260 Phase 2
0.6016 Remote Similarity NPD6370 Approved
0.6 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6 Remote Similarity NPD4729 Approved
0.6 Remote Similarity NPD4730 Approved
0.6 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5984 Remote Similarity NPD6319 Approved
0.5984 Remote Similarity NPD6059 Approved
0.5977 Remote Similarity NPD287 Approved
0.5965 Remote Similarity NPD4767 Approved
0.5965 Remote Similarity NPD4768 Approved
0.595 Remote Similarity NPD6335 Approved
0.5948 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5938 Remote Similarity NPD4784 Approved
0.5938 Remote Similarity NPD4785 Approved
0.5935 Remote Similarity NPD8513 Phase 3
0.5935 Remote Similarity NPD6015 Approved
0.5935 Remote Similarity NPD6016 Approved
0.592 Remote Similarity NPD7492 Approved
0.5918 Remote Similarity NPD4756 Discovery
0.5917 Remote Similarity NPD6868 Approved

Structure

External Identifiers

PubChem CID   73350739
ChEMBL   CHEMBL2419280
ZINC  

Physicochemical Properties

Molecular Weight:  548.39
ALogP:  4.9178
MLogP:  4.98
XLogP:  9.132
# Rotatable Bonds:  21
Polar Surface Area:  60.44
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  40

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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