Natural Product: NPC38885

Natural Product ID:  NPC38885
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C35H52O4
Standard InCHIKey:  SXBJMKUNZKJXKD-FYTLJFFJSA-N
Standard InCHI:  InChI=1S/C35H52O4/c1-21(2)13-12-18-33(11)26(16-14-22(3)4)19-34-20-28(24(7)8)39-31(34)27(17-15-23(5)6)30(37)35(33,32(34)38)29(36)25(9)10/h13-15,24-26,28H,12,16-20H2,1-11H3/t26-,28-,33+,34-,35-/m0/s1
Canonical SMILES:  CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C(=O)[C@]1(C(=O)C(C)C)C(=O)C(=C3O[C@@H](C2)C(C)C)CC=C(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
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 20000 nM 22364815
NPT116 Cell Line HL-60 Homo sapiens IC50 > 20000 nM 9461654
NPT660 Cell Line SW480 Homo sapiens IC50 > 20000 nM DrugMatrix in vivo data: Pathology
NPT83 Cell Line MCF7 Homo sapiens IC50 > 20000 nM 23237974
NPT81 Cell Line A549 Homo sapiens IC50 > 20000 nM 23237974

  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 NPC38885 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
0.8901 High Similarity NPC99657
0.8901 High Similarity NPC472687
0.8901 High Similarity NPC471330
0.8901 High Similarity NPC203388
0.8901 High Similarity NPC471331
0.8791 High Similarity NPC472731
0.8791 High Similarity NPC27105
0.8791 High Similarity NPC472732
0.8681 High Similarity NPC472734
0.8681 High Similarity NPC472733
0.8659 High Similarity NPC478247
0.8659 High Similarity NPC478246
0.8602 High Similarity NPC472727
0.8602 High Similarity NPC472728
0.8571 High Similarity NPC44963
0.8571 High Similarity NPC472684
0.8495 Intermediate Similarity NPC472729
0.8495 Intermediate Similarity NPC153776
0.8495 Intermediate Similarity NPC177680
0.8495 Intermediate Similarity NPC472730
0.8478 Intermediate Similarity NPC21681
0.8478 Intermediate Similarity NPC472675
0.8351 Intermediate Similarity NPC471333
0.8351 Intermediate Similarity NPC471332
0.8242 Intermediate Similarity NPC471329
0.8242 Intermediate Similarity NPC296114
0.814 Intermediate Similarity NPC189237
0.814 Intermediate Similarity NPC475665
0.8132 Intermediate Similarity NPC213636
0.8132 Intermediate Similarity NPC253177
0.8132 Intermediate Similarity NPC280592
0.809 Intermediate Similarity NPC470345
0.8068 Intermediate Similarity NPC100391
0.8065 Intermediate Similarity NPC469819
0.8065 Intermediate Similarity NPC114162
0.7912 Intermediate Similarity NPC226863
0.7907 Intermediate Similarity NPC28319
0.7889 Intermediate Similarity NPC220478
0.7889 Intermediate Similarity NPC477478
0.7889 Intermediate Similarity NPC477479
0.7889 Intermediate Similarity NPC195640
0.7872 Intermediate Similarity NPC471078
0.7872 Intermediate Similarity NPC473280
0.7872 Intermediate Similarity NPC473435
0.7872 Intermediate Similarity NPC473431
0.7841 Intermediate Similarity NPC470813
0.7841 Intermediate Similarity NPC70479
0.7841 Intermediate Similarity NPC240302
0.7835 Intermediate Similarity NPC475392
0.7835 Intermediate Similarity NPC475385
0.7835 Intermediate Similarity NPC54705
0.7835 Intermediate Similarity NPC475202
0.7826 Intermediate Similarity NPC474570
0.7826 Intermediate Similarity NPC477943
0.7802 Intermediate Similarity NPC167877
0.7791 Intermediate Similarity NPC35574
0.7791 Intermediate Similarity NPC469996
0.7789 Intermediate Similarity NPC31021
0.7778 Intermediate Similarity NPC36321
0.7778 Intermediate Similarity NPC133652
0.7778 Intermediate Similarity NPC300985
0.7778 Intermediate Similarity NPC470223
0.7778 Intermediate Similarity NPC189311
0.7778 Intermediate Similarity NPC323765
0.7766 Intermediate Similarity NPC474807
0.7742 Intermediate Similarity NPC212679
0.7742 Intermediate Similarity NPC220454
0.7742 Intermediate Similarity NPC469595
0.7742 Intermediate Similarity NPC152467
0.7727 Intermediate Similarity NPC116797
0.7727 Intermediate Similarity NPC474085
0.7727 Intermediate Similarity NPC149237
0.7727 Intermediate Similarity NPC327002
0.7723 Intermediate Similarity NPC220974
0.7717 Intermediate Similarity NPC143025
0.7717 Intermediate Similarity NPC474845
0.7717 Intermediate Similarity NPC28227
0.7717 Intermediate Similarity NPC215831
0.7708 Intermediate Similarity NPC93271
0.7708 Intermediate Similarity NPC135576
0.7701 Intermediate Similarity NPC476177
0.7701 Intermediate Similarity NPC327674
0.7692 Intermediate Similarity NPC470051
0.7692 Intermediate Similarity NPC470050
0.7692 Intermediate Similarity NPC194417
0.7684 Intermediate Similarity NPC470697
0.7684 Intermediate Similarity NPC56525
0.7677 Intermediate Similarity NPC163249
0.7674 Intermediate Similarity NPC472300
0.7667 Intermediate Similarity NPC85774
0.7667 Intermediate Similarity NPC120158
0.7667 Intermediate Similarity NPC475193
0.7667 Intermediate Similarity NPC214043
0.7667 Intermediate Similarity NPC473246
0.766 Intermediate Similarity NPC218301
0.766 Intermediate Similarity NPC190442
0.7653 Intermediate Similarity NPC46761
0.7634 Intermediate Similarity NPC73995
0.7634 Intermediate Similarity NPC284561
0.7634 Intermediate Similarity NPC50070
0.7629 Intermediate Similarity NPC292133
0.7629 Intermediate Similarity NPC239895
0.7629 Intermediate Similarity NPC53844
0.7629 Intermediate Similarity NPC26413
0.7614 Intermediate Similarity NPC474956
0.7614 Intermediate Similarity NPC2482
0.7604 Intermediate Similarity NPC274417
0.7582 Intermediate Similarity NPC132228
0.7582 Intermediate Similarity NPC6185
0.7582 Intermediate Similarity NPC469948
0.7582 Intermediate Similarity NPC263997
0.7582 Intermediate Similarity NPC110405
0.7582 Intermediate Similarity NPC241512
0.7582 Intermediate Similarity NPC8518
0.7579 Intermediate Similarity NPC475657
0.7579 Intermediate Similarity NPC229976
0.7579 Intermediate Similarity NPC79117
0.7576 Intermediate Similarity NPC473514
0.7558 Intermediate Similarity NPC41017
0.7556 Intermediate Similarity NPC193198
0.7556 Intermediate Similarity NPC470046
0.7556 Intermediate Similarity NPC22611
0.7556 Intermediate Similarity NPC470047
0.7553 Intermediate Similarity NPC474842
0.7553 Intermediate Similarity NPC8062
0.7553 Intermediate Similarity NPC113393
0.7553 Intermediate Similarity NPC475965
0.7553 Intermediate Similarity NPC223093
0.7551 Intermediate Similarity NPC147954
0.7551 Intermediate Similarity NPC176845
0.7551 Intermediate Similarity NPC471582
0.7528 Intermediate Similarity NPC476988
0.7528 Intermediate Similarity NPC282293
0.7528 Intermediate Similarity NPC474955
0.7527 Intermediate Similarity NPC478261
0.7527 Intermediate Similarity NPC477128
0.7527 Intermediate Similarity NPC478260
0.7527 Intermediate Similarity NPC478259
0.7527 Intermediate Similarity NPC472302
0.7527 Intermediate Similarity NPC80335
0.7526 Intermediate Similarity NPC471775
0.7526 Intermediate Similarity NPC106425
0.7526 Intermediate Similarity NPC111684
0.7526 Intermediate Similarity NPC151725
0.7526 Intermediate Similarity NPC58052
0.7526 Intermediate Similarity NPC122324
0.75 Intermediate Similarity NPC74751
0.75 Intermediate Similarity NPC477129
0.75 Intermediate Similarity NPC84893
0.75 Intermediate Similarity NPC148463
0.75 Intermediate Similarity NPC229717
0.75 Intermediate Similarity NPC474778
0.75 Intermediate Similarity NPC264127
0.75 Intermediate Similarity NPC269729
0.75 Intermediate Similarity NPC124207
0.75 Intermediate Similarity NPC159410
0.75 Intermediate Similarity NPC470346
0.75 Intermediate Similarity NPC477130
0.75 Intermediate Similarity NPC31564
0.75 Intermediate Similarity NPC145879
0.75 Intermediate Similarity NPC474733
0.75 Intermediate Similarity NPC327115
0.75 Intermediate Similarity NPC474732
0.7475 Intermediate Similarity NPC476933
0.7475 Intermediate Similarity NPC476274
0.7474 Intermediate Similarity NPC19114
0.7473 Intermediate Similarity NPC329043
0.7473 Intermediate Similarity NPC312660
0.7473 Intermediate Similarity NPC469569
0.7473 Intermediate Similarity NPC58841
0.7473 Intermediate Similarity NPC469407
0.7473 Intermediate Similarity NPC161423
0.7473 Intermediate Similarity NPC321187
0.7473 Intermediate Similarity NPC227064
0.7471 Intermediate Similarity NPC197659
0.7451 Intermediate Similarity NPC478052
0.7449 Intermediate Similarity NPC89225
0.7449 Intermediate Similarity NPC273269
0.7449 Intermediate Similarity NPC477267
0.7449 Intermediate Similarity NPC472689
0.7449 Intermediate Similarity NPC472690
0.7449 Intermediate Similarity NPC477268
0.7449 Intermediate Similarity NPC226986
0.7449 Intermediate Similarity NPC23680
0.7447 Intermediate Similarity NPC31985
0.7447 Intermediate Similarity NPC280833
0.7447 Intermediate Similarity NPC275740
0.7447 Intermediate Similarity NPC474700
0.7447 Intermediate Similarity NPC1015
0.7447 Intermediate Similarity NPC5509
0.7447 Intermediate Similarity NPC472676
0.7447 Intermediate Similarity NPC469546
0.7447 Intermediate Similarity NPC86319
0.7447 Intermediate Similarity NPC186688
0.7447 Intermediate Similarity NPC472688
0.7444 Intermediate Similarity NPC327969
0.7444 Intermediate Similarity NPC328351
0.7444 Intermediate Similarity NPC103486
0.7444 Intermediate Similarity NPC321289
0.7444 Intermediate Similarity NPC212083

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC38885 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
0.7889 Intermediate Similarity NPD6409 Approved
0.7889 Intermediate Similarity NPD6684 Approved
0.7889 Intermediate Similarity NPD7521 Approved
0.7889 Intermediate Similarity NPD7334 Approved
0.7889 Intermediate Similarity NPD7146 Approved
0.7889 Intermediate Similarity NPD5330 Approved
0.7717 Intermediate Similarity NPD6672 Approved
0.7717 Intermediate Similarity NPD6903 Approved
0.7717 Intermediate Similarity NPD5737 Approved
0.7717 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7684 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7684 Intermediate Similarity NPD7900 Approved
0.75 Intermediate Similarity NPD7748 Approved
0.75 Intermediate Similarity NPD3618 Phase 1
0.7473 Intermediate Similarity NPD3665 Phase 1
0.7473 Intermediate Similarity NPD3666 Approved
0.7473 Intermediate Similarity NPD3133 Approved
0.7449 Intermediate Similarity NPD7902 Approved
0.7447 Intermediate Similarity NPD5328 Approved
0.7423 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7396 Intermediate Similarity NPD6399 Phase 3
0.7391 Intermediate Similarity NPD1694 Approved
0.732 Intermediate Similarity NPD5282 Discontinued
0.7312 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7292 Intermediate Similarity NPD6079 Approved
0.7283 Intermediate Similarity NPD4786 Approved
0.7283 Intermediate Similarity NPD3668 Phase 3
0.7263 Intermediate Similarity NPD6080 Approved
0.7263 Intermediate Similarity NPD6673 Approved
0.7263 Intermediate Similarity NPD6904 Approved
0.7253 Intermediate Similarity NPD3667 Approved
0.7253 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD4695 Discontinued
0.7188 Intermediate Similarity NPD5207 Approved
0.7172 Intermediate Similarity NPD4697 Phase 3
0.7128 Intermediate Similarity NPD5279 Phase 3
0.7115 Intermediate Similarity NPD6008 Approved
0.7113 Intermediate Similarity NPD6050 Approved
0.7113 Intermediate Similarity NPD7515 Phase 2
0.71 Intermediate Similarity NPD6083 Phase 2
0.71 Intermediate Similarity NPD6084 Phase 2
0.7083 Intermediate Similarity NPD4753 Phase 2
0.7071 Intermediate Similarity NPD5695 Phase 3
0.7065 Intermediate Similarity NPD4223 Phase 3
0.7065 Intermediate Similarity NPD4221 Approved
0.7059 Intermediate Similarity NPD4137 Phase 3
0.7053 Intermediate Similarity NPD3573 Approved
0.703 Intermediate Similarity NPD5696 Approved
0.7021 Intermediate Similarity NPD5329 Approved
0.701 Intermediate Similarity NPD5692 Phase 3
0.7 Intermediate Similarity NPD5222 Approved
0.7 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD3617 Approved
0.7 Intermediate Similarity NPD5221 Approved
0.6979 Remote Similarity NPD5208 Approved
0.6977 Remote Similarity NPD4747 Approved
0.6977 Remote Similarity NPD4691 Approved
0.697 Remote Similarity NPD6001 Approved
0.6952 Remote Similarity NPD6402 Approved
0.6952 Remote Similarity NPD5739 Approved
0.6952 Remote Similarity NPD6675 Approved
0.6952 Remote Similarity NPD7128 Approved
0.6947 Remote Similarity NPD6098 Approved
0.6939 Remote Similarity NPD5693 Phase 1
0.6939 Remote Similarity NPD5694 Approved
0.6939 Remote Similarity NPD6411 Approved
0.6932 Remote Similarity NPD5733 Approved
0.6931 Remote Similarity NPD4755 Approved
0.6931 Remote Similarity NPD5173 Approved
0.6916 Remote Similarity NPD6373 Approved
0.6916 Remote Similarity NPD6372 Approved
0.6915 Remote Similarity NPD4197 Approved
0.69 Remote Similarity NPD4629 Approved
0.69 Remote Similarity NPD5210 Approved
0.6869 Remote Similarity NPD4202 Approved
0.6832 Remote Similarity NPD7732 Phase 3
0.6822 Remote Similarity NPD6899 Approved
0.6822 Remote Similarity NPD6881 Approved
0.6822 Remote Similarity NPD7320 Approved
0.6796 Remote Similarity NPD4700 Approved
0.6796 Remote Similarity NPD4696 Approved
0.6796 Remote Similarity NPD5285 Approved
0.6796 Remote Similarity NPD5286 Approved
0.6789 Remote Similarity NPD6650 Approved
0.6789 Remote Similarity NPD8130 Phase 1
0.6789 Remote Similarity NPD6649 Approved
0.6771 Remote Similarity NPD4693 Phase 3
0.6771 Remote Similarity NPD5280 Approved
0.6771 Remote Similarity NPD4623 Approved
0.6771 Remote Similarity NPD4138 Approved
0.6771 Remote Similarity NPD4690 Approved
0.6771 Remote Similarity NPD4689 Approved
0.6771 Remote Similarity NPD4694 Approved
0.6771 Remote Similarity NPD5205 Approved
0.6771 Remote Similarity NPD5690 Phase 2
0.6771 Remote Similarity NPD4688 Approved
0.6771 Remote Similarity NPD4519 Discontinued
0.6768 Remote Similarity NPD5281 Approved
0.6768 Remote Similarity NPD5284 Approved
0.6762 Remote Similarity NPD6052 Approved
0.6742 Remote Similarity NPD4058 Approved
0.6742 Remote Similarity NPD4687 Approved
0.6735 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6735 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6735 Remote Similarity NPD6101 Approved
0.6733 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6731 Remote Similarity NPD5223 Approved
0.6729 Remote Similarity NPD5697 Approved
0.6729 Remote Similarity NPD5701 Approved
0.6729 Remote Similarity NPD6412 Phase 2
0.6727 Remote Similarity NPD8297 Approved
0.6705 Remote Similarity NPD5276 Approved
0.6699 Remote Similarity NPD4225 Approved
0.6697 Remote Similarity NPD6883 Approved
0.6697 Remote Similarity NPD7290 Approved
0.6697 Remote Similarity NPD7102 Approved
0.6667 Remote Similarity NPD5225 Approved
0.6667 Remote Similarity NPD4633 Approved
0.6667 Remote Similarity NPD6011 Approved
0.6667 Remote Similarity NPD5226 Approved
0.6667 Remote Similarity NPD5224 Approved
0.6667 Remote Similarity NPD5211 Phase 2
0.6637 Remote Similarity NPD7115 Discovery
0.6636 Remote Similarity NPD6617 Approved
0.6636 Remote Similarity NPD6869 Approved
0.6636 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6636 Remote Similarity NPD6847 Approved
0.6632 Remote Similarity NPD4788 Approved
0.6609 Remote Similarity NPD6059 Approved
0.6609 Remote Similarity NPD6054 Approved
0.6606 Remote Similarity NPD6014 Approved
0.6606 Remote Similarity NPD6013 Approved
0.6606 Remote Similarity NPD6012 Approved
0.6604 Remote Similarity NPD5174 Approved
0.6604 Remote Similarity NPD5175 Approved
0.6604 Remote Similarity NPD4754 Approved
0.66 Remote Similarity NPD8034 Phase 2
0.66 Remote Similarity NPD8035 Phase 2
0.6577 Remote Similarity NPD6882 Approved
0.6569 Remote Similarity NPD5654 Approved
0.6552 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6545 Remote Similarity NPD4634 Approved
0.6542 Remote Similarity NPD5141 Approved
0.6538 Remote Similarity NPD7638 Approved
0.6535 Remote Similarity NPD5778 Approved
0.6535 Remote Similarity NPD5779 Approved
0.6512 Remote Similarity NPD7331 Phase 2
0.65 Remote Similarity NPD5785 Approved
0.6496 Remote Similarity NPD6370 Approved
0.6489 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6484 Remote Similarity NPD8039 Approved
0.6481 Remote Similarity NPD4768 Approved
0.6481 Remote Similarity NPD4767 Approved
0.6476 Remote Similarity NPD7639 Approved
0.6476 Remote Similarity NPD7640 Approved
0.6442 Remote Similarity NPD5959 Approved
0.6441 Remote Similarity NPD8328 Phase 3
0.6422 Remote Similarity NPD6614 Approved
0.6421 Remote Similarity NPD5369 Approved
0.6417 Remote Similarity NPD8293 Discontinued
0.641 Remote Similarity NPD6015 Approved
0.641 Remote Similarity NPD6016 Approved
0.6404 Remote Similarity NPD6868 Approved
0.64 Remote Similarity NPD6051 Approved
0.6395 Remote Similarity NPD7341 Phase 2
0.6387 Remote Similarity NPD7492 Approved
0.6383 Remote Similarity NPD4195 Approved
0.6364 Remote Similarity NPD7736 Approved
0.6364 Remote Similarity NPD5168 Approved
0.6364 Remote Similarity NPD4730 Approved
0.6364 Remote Similarity NPD4729 Approved
0.6364 Remote Similarity NPD5128 Approved
0.6356 Remote Similarity NPD5988 Approved
0.6354 Remote Similarity NPD5209 Approved
0.6354 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6346 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6346 Remote Similarity NPD7614 Phase 1
0.6337 Remote Similarity NPD4096 Approved
0.6333 Remote Similarity NPD6616 Approved
0.6327 Remote Similarity NPD5363 Approved
0.6325 Remote Similarity NPD6319 Approved
0.6322 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6304 Remote Similarity NPD7339 Approved
0.6304 Remote Similarity NPD6942 Approved
0.6293 Remote Similarity NPD6335 Approved
0.6283 Remote Similarity NPD6053 Discontinued
0.6281 Remote Similarity NPD7078 Approved
0.6271 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6265 Remote Similarity NPD287 Approved
0.6263 Remote Similarity NPD5786 Approved
0.6261 Remote Similarity NPD6274 Approved
0.625 Remote Similarity NPD5169 Approved
0.625 Remote Similarity NPD4139 Approved
0.625 Remote Similarity NPD5250 Approved
0.625 Remote Similarity NPD8028 Phase 2
0.625 Remote Similarity NPD4692 Approved
0.625 Remote Similarity NPD5248 Approved
0.625 Remote Similarity NPD5251 Approved
0.625 Remote Similarity NPD5249 Phase 3
0.625 Remote Similarity NPD5135 Approved

Structure

External Identifiers

PubChem CID   73355234
ChEMBL   CHEMBL2419281
ZINC  

Physicochemical Properties

Molecular Weight:  536.39
ALogP:  5.117
MLogP:  4.87
XLogP:  8.824
# Rotatable Bonds:  21
Polar Surface Area:  60.44
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  39

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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