Natural Product: NPC121036

Natural Product ID:  NPC121036
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C32H44O5
Standard InCHIKey:  AEVDRGYEHJFKLT-UXSGCWECSA-N
Standard InCHI:  InChI=1S/C32H44O5/c1-19(2)10-11-24-17-31(14-12-20(3)4)28(35)32(37-29(31)36,15-13-21(5)6)27(34)26-25(22(7)8)23(18-33)16-30(24,26)9/h10,12-13,18,22,24,26H,11,14-17H2,1-9H3/t24-,26+,30+,31+,32-/m0/s1
Canonical SMILES:  O=CC1=C(C(C)C)[C@H]2[C@@](C1)(C)[C@@H](CC=C(C)C)C[C@@]1(C(=O)[C@@](C2=O)(CC=C(C)C)OC1=O)CC=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 19185486
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000 nM 26317881
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 40000 nM 19807106
NPT204 Individual Protein Acetylcholinesterase Homo sapiens Inhibition = -100 % 18183025
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000 nM 12398531
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 19928832

  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 NPC121036 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 NPC472674
0.8876 High Similarity NPC472686
0.8876 High Similarity NPC290329
0.7822 Intermediate Similarity NPC54843
0.77 Intermediate Similarity NPC31021
0.77 Intermediate Similarity NPC474490
0.7624 Intermediate Similarity NPC476275
0.7604 Intermediate Similarity NPC279859
0.7604 Intermediate Similarity NPC38576
0.7526 Intermediate Similarity NPC471739
0.75 Intermediate Similarity NPC202824
0.75 Intermediate Similarity NPC477361
0.7451 Intermediate Similarity NPC477354
0.7447 Intermediate Similarity NPC39411
0.7447 Intermediate Similarity NPC286229
0.7447 Intermediate Similarity NPC255580
0.7429 Intermediate Similarity NPC25639
0.7423 Intermediate Similarity NPC70555
0.7423 Intermediate Similarity NPC70422
0.7423 Intermediate Similarity NPC104961
0.7419 Intermediate Similarity NPC276647
0.7419 Intermediate Similarity NPC622
0.7419 Intermediate Similarity NPC471740
0.74 Intermediate Similarity NPC74103
0.74 Intermediate Similarity NPC150978
0.74 Intermediate Similarity NPC70595
0.74 Intermediate Similarity NPC123177
0.7396 Intermediate Similarity NPC475796
0.7391 Intermediate Similarity NPC195785
0.7391 Intermediate Similarity NPC15975
0.7391 Intermediate Similarity NPC266124
0.732 Intermediate Similarity NPC33570
0.732 Intermediate Similarity NPC21471
0.73 Intermediate Similarity NPC471818
0.73 Intermediate Similarity NPC253144
0.73 Intermediate Similarity NPC2946
0.7292 Intermediate Similarity NPC215294
0.7292 Intermediate Similarity NPC108045
0.7292 Intermediate Similarity NPC475622
0.729 Intermediate Similarity NPC472756
0.729 Intermediate Similarity NPC13385
0.7273 Intermediate Similarity NPC471047
0.7273 Intermediate Similarity NPC190718
0.7273 Intermediate Similarity NPC475906
0.7273 Intermediate Similarity NPC469628
0.7273 Intermediate Similarity NPC469653
0.7273 Intermediate Similarity NPC469631
0.7255 Intermediate Similarity NPC148463
0.7234 Intermediate Similarity NPC28319
0.7228 Intermediate Similarity NPC284185
0.7216 Intermediate Similarity NPC238197
0.7212 Intermediate Similarity NPC87090
0.72 Intermediate Similarity NPC41217
0.7196 Intermediate Similarity NPC271059
0.7196 Intermediate Similarity NPC25666
0.7188 Intermediate Similarity NPC173609
0.7174 Intermediate Similarity NPC469669
0.7174 Intermediate Similarity NPC475771
0.7174 Intermediate Similarity NPC469678
0.7172 Intermediate Similarity NPC38885
0.717 Intermediate Similarity NPC472685
0.717 Intermediate Similarity NPC472702
0.717 Intermediate Similarity NPC477356
0.717 Intermediate Similarity NPC195192
0.717 Intermediate Similarity NPC304738
0.7158 Intermediate Similarity NPC304795
0.7158 Intermediate Similarity NPC223904
0.7143 Intermediate Similarity NPC275439
0.7143 Intermediate Similarity NPC477355
0.7143 Intermediate Similarity NPC161957
0.7143 Intermediate Similarity NPC470188
0.7143 Intermediate Similarity NPC78089
0.7143 Intermediate Similarity NPC112753
0.7129 Intermediate Similarity NPC306168
0.7129 Intermediate Similarity NPC477711
0.7129 Intermediate Similarity NPC49946
0.7129 Intermediate Similarity NPC329857
0.7129 Intermediate Similarity NPC469718
0.7115 Intermediate Similarity NPC318082
0.7103 Intermediate Similarity NPC118405
0.7103 Intermediate Similarity NPC105725
0.7087 Intermediate Similarity NPC56525
0.7087 Intermediate Similarity NPC167219
0.708 Intermediate Similarity NPC472929
0.7075 Intermediate Similarity NPC474802
0.7071 Intermediate Similarity NPC107787
0.7064 Intermediate Similarity NPC470267
0.7064 Intermediate Similarity NPC314244
0.7064 Intermediate Similarity NPC291643
0.7059 Intermediate Similarity NPC111114
0.7059 Intermediate Similarity NPC300312
0.7059 Intermediate Similarity NPC20713
0.7059 Intermediate Similarity NPC261607
0.7053 Intermediate Similarity NPC469620
0.7053 Intermediate Similarity NPC469690
0.7048 Intermediate Similarity NPC292133
0.7048 Intermediate Similarity NPC169205
0.7048 Intermediate Similarity NPC216904
0.7041 Intermediate Similarity NPC165287
0.7041 Intermediate Similarity NPC100391
0.7041 Intermediate Similarity NPC115786
0.7041 Intermediate Similarity NPC470918
0.7037 Intermediate Similarity NPC474207
0.7037 Intermediate Similarity NPC474330
0.703 Intermediate Similarity NPC52198
0.703 Intermediate Similarity NPC117405
0.703 Intermediate Similarity NPC305039
0.703 Intermediate Similarity NPC473039
0.7021 Intermediate Similarity NPC122264
0.7019 Intermediate Similarity NPC48803
0.7019 Intermediate Similarity NPC275960
0.7019 Intermediate Similarity NPC193645
0.7019 Intermediate Similarity NPC90121
0.701 Intermediate Similarity NPC256750
0.701 Intermediate Similarity NPC20262
0.7009 Intermediate Similarity NPC472753
0.7009 Intermediate Similarity NPC270155
0.7009 Intermediate Similarity NPC475867
0.7 Intermediate Similarity NPC197333
0.7 Intermediate Similarity NPC237540
0.6991 Remote Similarity NPC477093
0.6991 Remote Similarity NPC475277
0.6991 Remote Similarity NPC473522
0.699 Remote Similarity NPC476597
0.699 Remote Similarity NPC474185
0.699 Remote Similarity NPC165383
0.699 Remote Similarity NPC475302
0.699 Remote Similarity NPC476598
0.6981 Remote Similarity NPC141191
0.6979 Remote Similarity NPC276356
0.6979 Remote Similarity NPC302426
0.6979 Remote Similarity NPC69271
0.6979 Remote Similarity NPC74673
0.697 Remote Similarity NPC125290
0.697 Remote Similarity NPC470223
0.6957 Remote Similarity NPC470237
0.6952 Remote Similarity NPC269492
0.6952 Remote Similarity NPC184065
0.6952 Remote Similarity NPC185553
0.6947 Remote Similarity NPC474056
0.6944 Remote Similarity NPC49393
0.6944 Remote Similarity NPC53222
0.6944 Remote Similarity NPC78127
0.6944 Remote Similarity NPC471757
0.6944 Remote Similarity NPC271266
0.6944 Remote Similarity NPC308351
0.6944 Remote Similarity NPC472754
0.6939 Remote Similarity NPC39588
0.6939 Remote Similarity NPC8091
0.6931 Remote Similarity NPC477710
0.6931 Remote Similarity NPC475902
0.6923 Remote Similarity NPC469819
0.6923 Remote Similarity NPC94425
0.6923 Remote Similarity NPC289004
0.6923 Remote Similarity NPC114162
0.6923 Remote Similarity NPC476596
0.6923 Remote Similarity NPC472933
0.6923 Remote Similarity NPC469632
0.6916 Remote Similarity NPC470906
0.6916 Remote Similarity NPC472728
0.6916 Remote Similarity NPC472727
0.6915 Remote Similarity NPC472959
0.6915 Remote Similarity NPC471726
0.6915 Remote Similarity NPC474527
0.6915 Remote Similarity NPC226242
0.6907 Remote Similarity NPC10276
0.6907 Remote Similarity NPC35089
0.6903 Remote Similarity NPC43775
0.6903 Remote Similarity NPC475495
0.69 Remote Similarity NPC474045
0.69 Remote Similarity NPC238593
0.69 Remote Similarity NPC261253
0.69 Remote Similarity NPC469676
0.6897 Remote Similarity NPC472934
0.6897 Remote Similarity NPC472927
0.6893 Remote Similarity NPC221282
0.6887 Remote Similarity NPC213947
0.6887 Remote Similarity NPC170143
0.6887 Remote Similarity NPC23680
0.6887 Remote Similarity NPC108475
0.6882 Remote Similarity NPC469643
0.6882 Remote Similarity NPC469641
0.6882 Remote Similarity NPC167049
0.6882 Remote Similarity NPC469691
0.6881 Remote Similarity NPC36321
0.6881 Remote Similarity NPC475873
0.6881 Remote Similarity NPC472755
0.6875 Remote Similarity NPC23497
0.6869 Remote Similarity NPC320801
0.6869 Remote Similarity NPC475100
0.6869 Remote Similarity NPC149869
0.6869 Remote Similarity NPC474359
0.6869 Remote Similarity NPC32565
0.6869 Remote Similarity NPC120726
0.6864 Remote Similarity NPC147635
0.6864 Remote Similarity NPC163693
0.6863 Remote Similarity NPC469546
0.6863 Remote Similarity NPC474570
0.6863 Remote Similarity NPC476388
0.6863 Remote Similarity NPC477215

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC121036 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
0.7273 Intermediate Similarity NPD6672 Approved
0.7273 Intermediate Similarity NPD5737 Approved
0.7143 Intermediate Similarity NPD5696 Approved
0.7087 Intermediate Similarity NPD5282 Discontinued
0.703 Intermediate Similarity NPD6673 Approved
0.703 Intermediate Similarity NPD6904 Approved
0.703 Intermediate Similarity NPD6080 Approved
0.7019 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.6893 Remote Similarity NPD6050 Approved
0.6887 Remote Similarity NPD6083 Phase 2
0.6887 Remote Similarity NPD6084 Phase 2
0.6857 Remote Similarity NPD5695 Phase 3
0.6857 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6847 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6796 Remote Similarity NPD5692 Phase 3
0.6735 Remote Similarity NPD5369 Approved
0.6733 Remote Similarity NPD6098 Approved
0.6731 Remote Similarity NPD5694 Approved
0.6731 Remote Similarity NPD5693 Phase 1
0.6637 Remote Similarity NPD7320 Approved
0.6635 Remote Similarity NPD5785 Approved
0.6635 Remote Similarity NPD5207 Approved
0.6607 Remote Similarity NPD5739 Approved
0.6607 Remote Similarity NPD6008 Approved
0.6607 Remote Similarity NPD6402 Approved
0.6607 Remote Similarity NPD6675 Approved
0.6607 Remote Similarity NPD7128 Approved
0.6602 Remote Similarity NPD6903 Approved
0.6579 Remote Similarity NPD6372 Approved
0.6579 Remote Similarity NPD6373 Approved
0.6569 Remote Similarity NPD7146 Approved
0.6569 Remote Similarity NPD6684 Approved
0.6569 Remote Similarity NPD6409 Approved
0.6569 Remote Similarity NPD5330 Approved
0.6569 Remote Similarity NPD7521 Approved
0.6569 Remote Similarity NPD7334 Approved
0.6549 Remote Similarity NPD6614 Approved
0.6538 Remote Similarity NPD1695 Approved
0.6509 Remote Similarity NPD6399 Phase 3
0.65 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6491 Remote Similarity NPD6899 Approved
0.6491 Remote Similarity NPD6881 Approved
0.6471 Remote Similarity NPD5363 Approved
0.6466 Remote Similarity NPD8130 Phase 1
0.6466 Remote Similarity NPD6650 Approved
0.6466 Remote Similarity NPD6649 Approved
0.6449 Remote Similarity NPD6001 Approved
0.6442 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6436 Remote Similarity NPD5362 Discontinued
0.641 Remote Similarity NPD8297 Approved
0.6408 Remote Similarity NPD5786 Approved
0.6404 Remote Similarity NPD5697 Approved
0.6404 Remote Similarity NPD5701 Approved
0.6389 Remote Similarity NPD5654 Approved
0.6389 Remote Similarity NPD4629 Approved
0.6389 Remote Similarity NPD5210 Approved
0.6379 Remote Similarity NPD7102 Approved
0.6379 Remote Similarity NPD6371 Approved
0.6379 Remote Similarity NPD7290 Approved
0.6379 Remote Similarity NPD6883 Approved
0.6348 Remote Similarity NPD6011 Approved
0.6337 Remote Similarity NPD4270 Approved
0.6337 Remote Similarity NPD4269 Approved
0.6337 Remote Similarity NPD5209 Approved
0.6337 Remote Similarity NPD4752 Clinical (unspecified phase)
0.633 Remote Similarity NPD4697 Phase 3
0.6325 Remote Similarity NPD6869 Approved
0.6325 Remote Similarity NPD6617 Approved
0.6325 Remote Similarity NPD6847 Approved
0.6325 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6311 Remote Similarity NPD1694 Approved
0.6296 Remote Similarity NPD7900 Approved
0.6296 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6293 Remote Similarity NPD6014 Approved
0.6293 Remote Similarity NPD6013 Approved
0.6293 Remote Similarity NPD6012 Approved
0.6286 Remote Similarity NPD5208 Approved
0.6283 Remote Similarity NPD6052 Approved
0.6273 Remote Similarity NPD5959 Approved
0.6271 Remote Similarity NPD6882 Approved
0.627 Remote Similarity NPD8293 Discontinued
0.6263 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6262 Remote Similarity NPD6411 Approved
0.624 Remote Similarity NPD7492 Approved
0.6226 Remote Similarity NPD4753 Phase 2
0.622 Remote Similarity NPD7736 Approved
0.619 Remote Similarity NPD6616 Approved
0.6179 Remote Similarity NPD6059 Approved
0.6179 Remote Similarity NPD6054 Approved
0.6176 Remote Similarity NPD6435 Approved
0.6154 Remote Similarity NPD5329 Approved
0.6147 Remote Similarity NPD7748 Approved
0.6142 Remote Similarity NPD7078 Approved
0.6139 Remote Similarity NPD4252 Approved
0.6126 Remote Similarity NPD7902 Approved
0.6117 Remote Similarity NPD7154 Phase 3
0.6111 Remote Similarity NPD5284 Approved
0.6111 Remote Similarity NPD5281 Approved
0.6095 Remote Similarity NPD5279 Phase 3
0.608 Remote Similarity NPD6370 Approved
0.6075 Remote Similarity NPD6101 Approved
0.6075 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6066 Remote Similarity NPD7115 Discovery
0.6058 Remote Similarity NPD4197 Approved
0.6048 Remote Similarity NPD6319 Approved
0.6038 Remote Similarity NPD3573 Approved
0.6036 Remote Similarity NPD7732 Phase 3
0.6016 Remote Similarity NPD6335 Approved
0.6 Remote Similarity NPD6015 Approved
0.6 Remote Similarity NPD6016 Approved
0.6 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5984 Remote Similarity NPD6868 Approved
0.5984 Remote Similarity NPD6274 Approved
0.5982 Remote Similarity NPD4755 Approved
0.598 Remote Similarity NPD5368 Approved
0.598 Remote Similarity NPD4695 Discontinued
0.5968 Remote Similarity NPD7100 Approved
0.5968 Remote Similarity NPD7101 Approved
0.596 Remote Similarity NPD8039 Approved
0.5952 Remote Similarity NPD5988 Approved
0.5943 Remote Similarity NPD5690 Phase 2
0.5943 Remote Similarity NPD4694 Approved
0.5943 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5943 Remote Similarity NPD5280 Approved
0.5935 Remote Similarity NPD6317 Approved
0.5929 Remote Similarity NPD4225 Approved
0.5926 Remote Similarity NPD5328 Approved
0.5926 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5909 Remote Similarity NPD5778 Approved
0.5909 Remote Similarity NPD5779 Approved
0.5905 Remote Similarity NPD4786 Approved
0.5893 Remote Similarity NPD5222 Approved
0.5893 Remote Similarity NPD5221 Approved
0.5893 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5887 Remote Similarity NPD6314 Approved
0.5887 Remote Similarity NPD6313 Approved
0.5877 Remote Similarity NPD4700 Approved
0.5877 Remote Similarity NPD5286 Approved
0.5877 Remote Similarity NPD4696 Approved
0.5877 Remote Similarity NPD5285 Approved
0.5873 Remote Similarity NPD6908 Approved
0.5873 Remote Similarity NPD6909 Approved
0.5865 Remote Similarity NPD4223 Phase 3
0.5865 Remote Similarity NPD4221 Approved
0.5849 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5846 Remote Similarity NPD6033 Approved
0.5841 Remote Similarity NPD5173 Approved
0.5826 Remote Similarity NPD5223 Approved
0.582 Remote Similarity NPD4632 Approved
0.5818 Remote Similarity NPD6079 Approved
0.5818 Remote Similarity NPD7515 Phase 2
0.5818 Remote Similarity NPD8034 Phase 2
0.5818 Remote Similarity NPD8035 Phase 2
0.5818 Remote Similarity NPD7637 Suspended
0.5818 Remote Similarity NPD7983 Approved
0.581 Remote Similarity NPD5331 Approved
0.581 Remote Similarity NPD5332 Approved
0.5806 Remote Similarity NPD6009 Approved
0.5794 Remote Similarity NPD3618 Phase 1
0.5789 Remote Similarity NPD7331 Phase 2
0.5789 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5781 Remote Similarity NPD7604 Phase 2
0.5781 Remote Similarity NPD8328 Phase 3
0.5776 Remote Similarity NPD5224 Approved
0.5776 Remote Similarity NPD5225 Approved
0.5776 Remote Similarity NPD5211 Phase 2
0.5776 Remote Similarity NPD5091 Approved
0.5776 Remote Similarity NPD5226 Approved
0.5776 Remote Similarity NPD4633 Approved
0.5769 Remote Similarity NPD4790 Discontinued
0.5755 Remote Similarity NPD3665 Phase 1
0.5755 Remote Similarity NPD3666 Approved
0.5755 Remote Similarity NPD3133 Approved
0.5755 Remote Similarity NPD3668 Phase 3
0.5748 Remote Similarity NPD5983 Phase 2
0.5738 Remote Similarity NPD6053 Discontinued
0.5726 Remote Similarity NPD4754 Approved
0.5726 Remote Similarity NPD5174 Approved
0.5726 Remote Similarity NPD5175 Approved
0.5725 Remote Similarity NPD8337 Approved
0.5725 Remote Similarity NPD8336 Approved
0.5714 Remote Similarity NPD3667 Approved
0.5702 Remote Similarity NPD4634 Approved
0.5692 Remote Similarity NPD6336 Discontinued
0.5688 Remote Similarity NPD4518 Approved
0.5686 Remote Similarity NPD4756 Discovery
0.5684 Remote Similarity NPD7341 Phase 2
0.5682 Remote Similarity NPD7319 Approved
0.5678 Remote Similarity NPD5141 Approved
0.5673 Remote Similarity NPD4822 Approved
0.5673 Remote Similarity NPD4821 Approved
0.5673 Remote Similarity NPD4820 Approved
0.5673 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5673 Remote Similarity NPD4819 Approved
0.5673 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5659 Remote Similarity NPD7122 Discontinued
0.5652 Remote Similarity NPD7638 Approved
0.5648 Remote Similarity NPD4690 Approved
0.5648 Remote Similarity NPD4688 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581582
ZINC  

Physicochemical Properties

Molecular Weight:  508.32
ALogP:  4.8971
MLogP:  4.43
XLogP:  6.131
# Rotatable Bonds:  17
Polar Surface Area:  77.51
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  37

Download Data

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