Natural Product: NPC472686

Natural Product ID:  NPC472686
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C36H54O5
Standard InCHIKey:  QKPKQCWTPSIKTJ-KWPZVDDNSA-N
Standard InCHI:  InChI=1S/C36H54O5/c1-12-27(10)30(37)29-31(38)36(21-18-26(8)9)32(39)35(33(40)41-36,20-17-25(6)7)22-28(16-15-24(4)5)34(29,11)19-13-14-23(2)3/h14-15,17-18,27-29H,12-13,16,19-22H2,1-11H3/t27?,28-,29+,34+,35+,36-/m0/s1
Canonical SMILES:  CCC(C(=O)[C@@H]1C(=O)[C@]2(CC=C(C)C)OC(=O)[C@@](C2=O)(C[C@@H]([C@@]1(C)CCC=C(C)C)CC=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
NPO19915 Hypericum henryi Species Hypericaceae Eukaryota Aerial parts Yunnan, China PMID[25871261]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM Open TG-GATES in vivo data: Organ Weight
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 40000 nM 21376582
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 10425143
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000 nM Open TG-GATES in vivo data: Hematology
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000 nM 23734721

  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 NPC472686 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 NPC290329
0.8876 High Similarity NPC472674
0.8876 High Similarity NPC121036
0.8293 Intermediate Similarity NPC266124
0.7882 Intermediate Similarity NPC28319
0.7766 Intermediate Similarity NPC31021
0.7732 Intermediate Similarity NPC472685
0.7732 Intermediate Similarity NPC472702
0.7667 Intermediate Similarity NPC279859
0.7667 Intermediate Similarity NPC38576
0.7629 Intermediate Similarity NPC474802
0.7582 Intermediate Similarity NPC471739
0.7526 Intermediate Similarity NPC54843
0.75 Intermediate Similarity NPC286229
0.75 Intermediate Similarity NPC269492
0.7471 Intermediate Similarity NPC622
0.7471 Intermediate Similarity NPC276647
0.7471 Intermediate Similarity NPC471740
0.7396 Intermediate Similarity NPC474490
0.7381 Intermediate Similarity NPC470237
0.734 Intermediate Similarity NPC471818
0.734 Intermediate Similarity NPC329857
0.734 Intermediate Similarity NPC469718
0.7327 Intermediate Similarity NPC472756
0.7326 Intermediate Similarity NPC474527
0.7326 Intermediate Similarity NPC471726
0.732 Intermediate Similarity NPC476275
0.7263 Intermediate Similarity NPC20713
0.7253 Intermediate Similarity NPC475796
0.7248 Intermediate Similarity NPC94425
0.7241 Intermediate Similarity NPC476264
0.7241 Intermediate Similarity NPC476325
0.7241 Intermediate Similarity NPC122264
0.7228 Intermediate Similarity NPC271059
0.7228 Intermediate Similarity NPC25666
0.7209 Intermediate Similarity NPC324762
0.7204 Intermediate Similarity NPC38885
0.72 Intermediate Similarity NPC323441
0.7195 Intermediate Similarity NPC469868
0.7191 Intermediate Similarity NPC304795
0.7188 Intermediate Similarity NPC475302
0.7188 Intermediate Similarity NPC202824
0.7188 Intermediate Similarity NPC477361
0.7172 Intermediate Similarity NPC470188
0.7143 Intermediate Similarity NPC475622
0.7143 Intermediate Similarity NPC108045
0.7143 Intermediate Similarity NPC477354
0.7143 Intermediate Similarity NPC472955
0.7143 Intermediate Similarity NPC318082
0.7143 Intermediate Similarity NPC222358
0.7129 Intermediate Similarity NPC105725
0.7128 Intermediate Similarity NPC471047
0.7128 Intermediate Similarity NPC475906
0.7128 Intermediate Similarity NPC469628
0.7128 Intermediate Similarity NPC469631
0.7128 Intermediate Similarity NPC469653
0.7113 Intermediate Similarity NPC148463
0.7111 Intermediate Similarity NPC474353
0.7097 Intermediate Similarity NPC477479
0.7097 Intermediate Similarity NPC104961
0.7097 Intermediate Similarity NPC70422
0.7097 Intermediate Similarity NPC477478
0.7097 Intermediate Similarity NPC70555
0.7083 Intermediate Similarity NPC150978
0.7083 Intermediate Similarity NPC74103
0.7083 Intermediate Similarity NPC327515
0.7083 Intermediate Similarity NPC70595
0.7083 Intermediate Similarity NPC123177
0.7053 Intermediate Similarity NPC305039
0.7041 Intermediate Similarity NPC474947
0.7033 Intermediate Similarity NPC240302
0.7033 Intermediate Similarity NPC173609
0.7033 Intermediate Similarity NPC471326
0.7033 Intermediate Similarity NPC221231
0.703 Intermediate Similarity NPC472753
0.7024 Intermediate Similarity NPC144511
0.7024 Intermediate Similarity NPC296522
0.7021 Intermediate Similarity NPC197333
0.701 Intermediate Similarity NPC476598
0.701 Intermediate Similarity NPC165383
0.701 Intermediate Similarity NPC476597
0.699 Remote Similarity NPC325769
0.6989 Remote Similarity NPC21471
0.6989 Remote Similarity NPC33570
0.6979 Remote Similarity NPC263977
0.6979 Remote Similarity NPC51653
0.6979 Remote Similarity NPC253144
0.6966 Remote Similarity NPC35574
0.6966 Remote Similarity NPC474056
0.6961 Remote Similarity NPC472754
0.6961 Remote Similarity NPC49393
0.6961 Remote Similarity NPC78127
0.6961 Remote Similarity NPC471757
0.6957 Remote Similarity NPC475989
0.6957 Remote Similarity NPC474703
0.6957 Remote Similarity NPC215294
0.6957 Remote Similarity NPC477373
0.6947 Remote Similarity NPC475902
0.6939 Remote Similarity NPC469819
0.6939 Remote Similarity NPC114162
0.6939 Remote Similarity NPC476596
0.6932 Remote Similarity NPC226242
0.6931 Remote Similarity NPC472728
0.6931 Remote Similarity NPC472727
0.6923 Remote Similarity NPC476988
0.6923 Remote Similarity NPC39411
0.6923 Remote Similarity NPC255580
0.6923 Remote Similarity NPC292588
0.6923 Remote Similarity NPC327002
0.6915 Remote Similarity NPC202394
0.6907 Remote Similarity NPC284185
0.69 Remote Similarity NPC87090
0.6893 Remote Similarity NPC474166
0.6893 Remote Similarity NPC472755
0.6893 Remote Similarity NPC19239
0.6893 Remote Similarity NPC475873
0.6889 Remote Similarity NPC82488
0.6889 Remote Similarity NPC308545
0.6889 Remote Similarity NPC469620
0.6889 Remote Similarity NPC469690
0.6887 Remote Similarity NPC23497
0.6887 Remote Similarity NPC220705
0.6882 Remote Similarity NPC149869
0.6882 Remote Similarity NPC474359
0.6882 Remote Similarity NPC469569
0.6882 Remote Similarity NPC100391
0.6875 Remote Similarity NPC473039
0.6875 Remote Similarity NPC474570
0.6867 Remote Similarity NPC126899
0.6867 Remote Similarity NPC154728
0.6867 Remote Similarity NPC304665
0.6863 Remote Similarity NPC101067
0.6863 Remote Similarity NPC476134
0.6863 Remote Similarity NPC477356
0.686 Remote Similarity NPC40327
0.6854 Remote Similarity NPC15975
0.6854 Remote Similarity NPC476794
0.6854 Remote Similarity NPC195785
0.6854 Remote Similarity NPC145898
0.6854 Remote Similarity NPC470240
0.6842 Remote Similarity NPC179659
0.6842 Remote Similarity NPC478145
0.6842 Remote Similarity NPC171722
0.6842 Remote Similarity NPC471738
0.6837 Remote Similarity NPC248193
0.6832 Remote Similarity NPC112753
0.6832 Remote Similarity NPC472730
0.6832 Remote Similarity NPC477355
0.6832 Remote Similarity NPC275439
0.6832 Remote Similarity NPC472729
0.6832 Remote Similarity NPC153776
0.6832 Remote Similarity NPC177680
0.6827 Remote Similarity NPC13385
0.6824 Remote Similarity NPC199557
0.6818 Remote Similarity NPC474419
0.6818 Remote Similarity NPC244166
0.6818 Remote Similarity NPC475861
0.6813 Remote Similarity NPC223904
0.6813 Remote Similarity NPC47747
0.6809 Remote Similarity NPC96621
0.6809 Remote Similarity NPC161957
0.6809 Remote Similarity NPC470223
0.6804 Remote Similarity NPC316228
0.68 Remote Similarity NPC184065
0.6796 Remote Similarity NPC118405
0.6792 Remote Similarity NPC169888
0.6792 Remote Similarity NPC473939
0.6792 Remote Similarity NPC55972
0.6792 Remote Similarity NPC469508
0.6792 Remote Similarity NPC327286
0.6792 Remote Similarity NPC473595
0.6789 Remote Similarity NPC326264
0.6789 Remote Similarity NPC472929
0.6782 Remote Similarity NPC92909
0.6782 Remote Similarity NPC107783
0.6778 Remote Similarity NPC478247
0.6778 Remote Similarity NPC321514
0.6778 Remote Similarity NPC478246
0.6774 Remote Similarity NPC318468
0.6771 Remote Similarity NPC190718
0.6771 Remote Similarity NPC241507
0.6771 Remote Similarity NPC53158
0.6768 Remote Similarity NPC167219
0.6768 Remote Similarity NPC469632
0.6768 Remote Similarity NPC121825
0.6765 Remote Similarity NPC46761
0.6762 Remote Similarity NPC9303
0.6762 Remote Similarity NPC16313
0.6762 Remote Similarity NPC475802
0.6744 Remote Similarity NPC475310
0.6742 Remote Similarity NPC41017
0.6739 Remote Similarity NPC44963
0.6739 Remote Similarity NPC141810
0.6739 Remote Similarity NPC472684
0.6739 Remote Similarity NPC475665
0.6739 Remote Similarity NPC471325
0.6739 Remote Similarity NPC189237
0.6739 Remote Similarity NPC281949
0.6739 Remote Similarity NPC25684
0.6739 Remote Similarity NPC301477

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472686 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
0.7097 Intermediate Similarity NPD6098 Approved
0.7053 Intermediate Similarity NPD6904 Approved
0.7053 Intermediate Similarity NPD6080 Approved
0.7053 Intermediate Similarity NPD6673 Approved
0.6947 Remote Similarity NPD6672 Approved
0.6947 Remote Similarity NPD5737 Approved
0.6923 Remote Similarity NPD5369 Approved
0.6907 Remote Similarity NPD6050 Approved
0.6832 Remote Similarity NPD5696 Approved
0.6804 Remote Similarity NPD5692 Phase 3
0.6768 Remote Similarity NPD5282 Discontinued
0.6735 Remote Similarity NPD5694 Approved
0.6735 Remote Similarity NPD5693 Phase 1
0.67 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6569 Remote Similarity NPD6084 Phase 2
0.6569 Remote Similarity NPD6083 Phase 2
0.6566 Remote Similarity NPD6411 Approved
0.6562 Remote Similarity NPD5786 Approved
0.6542 Remote Similarity NPD6614 Approved
0.6535 Remote Similarity NPD5695 Phase 3
0.6535 Remote Similarity NPD6356 Clinical (unspecified phase)
0.65 Remote Similarity NPD6399 Phase 3
0.6489 Remote Similarity NPD4270 Approved
0.6489 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6489 Remote Similarity NPD4269 Approved
0.6465 Remote Similarity NPD5785 Approved
0.6465 Remote Similarity NPD5207 Approved
0.6392 Remote Similarity NPD7521 Approved
0.6392 Remote Similarity NPD7146 Approved
0.6392 Remote Similarity NPD6409 Approved
0.6392 Remote Similarity NPD7334 Approved
0.6392 Remote Similarity NPD6684 Approved
0.6392 Remote Similarity NPD5330 Approved
0.6389 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6373 Remote Similarity NPD5654 Approved
0.6364 Remote Similarity NPD6101 Approved
0.6364 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6327 Remote Similarity NPD3573 Approved
0.6316 Remote Similarity NPD6435 Approved
0.6316 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6296 Remote Similarity NPD5739 Approved
0.6296 Remote Similarity NPD6675 Approved
0.6296 Remote Similarity NPD7128 Approved
0.6296 Remote Similarity NPD6402 Approved
0.6289 Remote Similarity NPD1694 Approved
0.6289 Remote Similarity NPD5363 Approved
0.6277 Remote Similarity NPD4252 Approved
0.6277 Remote Similarity NPD4695 Discontinued
0.6275 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6275 Remote Similarity NPD6001 Approved
0.6275 Remote Similarity NPD7900 Approved
0.6273 Remote Similarity NPD6373 Approved
0.6273 Remote Similarity NPD6372 Approved
0.6264 Remote Similarity NPD8039 Approved
0.6263 Remote Similarity NPD6903 Approved
0.6263 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6263 Remote Similarity NPD5208 Approved
0.625 Remote Similarity NPD5959 Approved
0.6237 Remote Similarity NPD5784 Clinical (unspecified phase)
0.62 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6182 Remote Similarity NPD6881 Approved
0.6182 Remote Similarity NPD6899 Approved
0.6182 Remote Similarity NPD7320 Approved
0.6176 Remote Similarity NPD5778 Approved
0.6176 Remote Similarity NPD5779 Approved
0.6161 Remote Similarity NPD6649 Approved
0.6161 Remote Similarity NPD6650 Approved
0.6161 Remote Similarity NPD8130 Phase 1
0.6154 Remote Similarity NPD7732 Phase 3
0.6147 Remote Similarity NPD6008 Approved
0.6146 Remote Similarity NPD5209 Approved
0.6122 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6122 Remote Similarity NPD5329 Approved
0.6117 Remote Similarity NPD7748 Approved
0.6111 Remote Similarity NPD6052 Approved
0.6106 Remote Similarity NPD8297 Approved
0.6105 Remote Similarity NPD5368 Approved
0.6095 Remote Similarity NPD7902 Approved
0.6092 Remote Similarity NPD7331 Phase 2
0.6091 Remote Similarity NPD5701 Approved
0.6091 Remote Similarity NPD5697 Approved
0.6082 Remote Similarity NPD7154 Phase 3
0.6082 Remote Similarity NPD5362 Discontinued
0.6078 Remote Similarity NPD5284 Approved
0.6078 Remote Similarity NPD5281 Approved
0.6078 Remote Similarity NPD7983 Approved
0.6071 Remote Similarity NPD7290 Approved
0.6071 Remote Similarity NPD7102 Approved
0.6071 Remote Similarity NPD6883 Approved
0.6071 Remote Similarity NPD6371 Approved
0.6061 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6058 Remote Similarity NPD5210 Approved
0.6058 Remote Similarity NPD4629 Approved
0.604 Remote Similarity NPD1695 Approved
0.6036 Remote Similarity NPD6011 Approved
0.602 Remote Similarity NPD4197 Approved
0.6018 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6018 Remote Similarity NPD6847 Approved
0.6018 Remote Similarity NPD6869 Approved
0.6018 Remote Similarity NPD6617 Approved
0.5982 Remote Similarity NPD6014 Approved
0.5982 Remote Similarity NPD6012 Approved
0.5982 Remote Similarity NPD6013 Approved
0.5977 Remote Similarity NPD7341 Phase 2
0.5965 Remote Similarity NPD6882 Approved
0.5909 Remote Similarity NPD6108 Clinical (unspecified phase)
0.59 Remote Similarity NPD5690 Phase 2
0.59 Remote Similarity NPD5280 Approved
0.59 Remote Similarity NPD4694 Approved
0.5888 Remote Similarity NPD4225 Approved
0.5882 Remote Similarity NPD4753 Phase 2
0.5859 Remote Similarity NPD4786 Approved
0.5859 Remote Similarity NPD3668 Phase 3
0.5854 Remote Similarity NPD8293 Discontinued
0.5849 Remote Similarity NPD7839 Suspended
0.5849 Remote Similarity NPD7614 Phase 1
0.582 Remote Similarity NPD7492 Approved
0.5816 Remote Similarity NPD4221 Approved
0.5816 Remote Similarity NPD4223 Phase 3
0.5816 Remote Similarity NPD3667 Approved
0.5806 Remote Similarity NPD7736 Approved
0.5789 Remote Similarity NPD4756 Discovery
0.5773 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5773 Remote Similarity NPD4821 Approved
0.5773 Remote Similarity NPD4820 Approved
0.5773 Remote Similarity NPD4822 Approved
0.5773 Remote Similarity NPD4819 Approved
0.5772 Remote Similarity NPD6616 Approved
0.5769 Remote Similarity NPD8034 Phase 2
0.5769 Remote Similarity NPD7515 Phase 2
0.5769 Remote Similarity NPD7637 Suspended
0.5769 Remote Similarity NPD8035 Phase 2
0.5763 Remote Similarity NPD7115 Discovery
0.575 Remote Similarity NPD6059 Approved
0.575 Remote Similarity NPD6054 Approved
0.575 Remote Similarity NPD29 Approved
0.575 Remote Similarity NPD28 Approved
0.575 Remote Similarity NPD6319 Approved
0.5743 Remote Similarity NPD5279 Phase 3
0.5743 Remote Similarity NPD6422 Discontinued
0.5739 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5738 Remote Similarity NPD8328 Phase 3
0.5729 Remote Similarity NPD3617 Approved
0.5728 Remote Similarity NPD5370 Suspended
0.5727 Remote Similarity NPD5091 Approved
0.5726 Remote Similarity NPD7078 Approved
0.5714 Remote Similarity NPD6335 Approved
0.5714 Remote Similarity NPD857 Phase 3
0.5701 Remote Similarity NPD4697 Phase 3
0.5678 Remote Similarity NPD6868 Approved
0.5678 Remote Similarity NPD6274 Approved
0.5667 Remote Similarity NPD7100 Approved
0.5667 Remote Similarity NPD7101 Approved
0.5656 Remote Similarity NPD6370 Approved
0.5648 Remote Similarity NPD4755 Approved
0.5644 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5631 Remote Similarity NPD4518 Approved
0.563 Remote Similarity NPD6317 Approved
0.563 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5619 Remote Similarity NPD4810 Clinical (unspecified phase)
0.5614 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5612 Remote Similarity NPD8259 Clinical (unspecified phase)
0.56 Remote Similarity NPD5332 Approved
0.56 Remote Similarity NPD5331 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581585
ZINC  

Physicochemical Properties

Molecular Weight:  566.40
ALogP:  5.6523
MLogP:  4.87
XLogP:  8.555
# Rotatable Bonds:  23
Polar Surface Area:  77.51
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  41

Download Data

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