Natural Product: NPC80781

Natural Product ID:  NPC80781
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C24H32O7
Standard InCHIKey:  IJUVPYONTOHMDC-HYVLGVRCSA-N
Standard InCHI:  InChI=1S/C24H32O7/c1-11(2)14-17(27)15-16(19(29)18(14)28)24(7)10-8-9-23(5,6)22(24)21(31-13(4)26)20(15)30-12(3)25/h11,20-22,28H,8-10H2,1-7H3/t20-,21+,22-,24+/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1C2=C(C(=O)C(=C(C2=O)C(C)C)O)[C@@]2([C@@H]([C@@H]1OC(=O)C)C(C)(C)CCC2)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
NPO24241 Taiwania cryptomerioides Species Cupressaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell Line MCF7 Homo sapiens IC50 = 23300 nM 23865778
NPT926 Cell Line SK-MEL-1 Homo sapiens IC50 = 16200 nM 23865778
NPT116 Cell Line HL-60 Homo sapiens IC50 = 15900 nM 23865778
NPT466 Cell Line U-937 Homo sapiens IC50 = 12100 nM 23865778
NPT793 Cell Line MOLT-3 Homo sapiens IC50 = 5400 nM 23865778

  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 NPC80781 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
0.9149 High Similarity NPC271652
0.8936 High Similarity NPC113393
0.8723 High Similarity NPC307298
0.8416 Intermediate Similarity NPC198880
0.8367 Intermediate Similarity NPC477436
0.8367 Intermediate Similarity NPC477435
0.8283 Intermediate Similarity NPC477439
0.8269 Intermediate Similarity NPC213366
0.8241 Intermediate Similarity NPC269530
0.8235 Intermediate Similarity NPC88198
0.8235 Intermediate Similarity NPC117685
0.8229 Intermediate Similarity NPC220930
0.8229 Intermediate Similarity NPC272039
0.8218 Intermediate Similarity NPC175351
0.8218 Intermediate Similarity NPC132753
0.8218 Intermediate Similarity NPC121402
0.8218 Intermediate Similarity NPC224356
0.8218 Intermediate Similarity NPC151681
0.82 Intermediate Similarity NPC477437
0.82 Intermediate Similarity NPC477438
0.819 Intermediate Similarity NPC1679
0.8173 Intermediate Similarity NPC251017
0.8173 Intermediate Similarity NPC33973
0.8173 Intermediate Similarity NPC159533
0.8173 Intermediate Similarity NPC70967
0.8165 Intermediate Similarity NPC471204
0.8158 Intermediate Similarity NPC120724
0.8155 Intermediate Similarity NPC124211
0.8144 Intermediate Similarity NPC143025
0.8137 Intermediate Similarity NPC478056
0.8131 Intermediate Similarity NPC77947
0.8131 Intermediate Similarity NPC286174
0.8119 Intermediate Similarity NPC328162
0.8119 Intermediate Similarity NPC472362
0.8119 Intermediate Similarity NPC305483
0.8119 Intermediate Similarity NPC96859
0.8119 Intermediate Similarity NPC472363
0.8119 Intermediate Similarity NPC154526
0.8113 Intermediate Similarity NPC472925
0.8113 Intermediate Similarity NPC202524
0.8113 Intermediate Similarity NPC112780
0.81 Intermediate Similarity NPC184870
0.81 Intermediate Similarity NPC470697
0.8095 Intermediate Similarity NPC470251
0.8095 Intermediate Similarity NPC135854
0.8095 Intermediate Similarity NPC2436
0.8095 Intermediate Similarity NPC216245
0.8091 Intermediate Similarity NPC284915
0.8081 Intermediate Similarity NPC248913
0.8077 Intermediate Similarity NPC119601
0.8077 Intermediate Similarity NPC53222
0.8077 Intermediate Similarity NPC295791
0.8077 Intermediate Similarity NPC137430
0.8077 Intermediate Similarity NPC308726
0.8073 Intermediate Similarity NPC476801
0.8061 Intermediate Similarity NPC280833
0.8058 Intermediate Similarity NPC157787
0.8058 Intermediate Similarity NPC476299
0.8058 Intermediate Similarity NPC476933
0.8058 Intermediate Similarity NPC474012
0.8056 Intermediate Similarity NPC272898
0.8056 Intermediate Similarity NPC129689
0.8056 Intermediate Similarity NPC470496
0.8056 Intermediate Similarity NPC473036
0.8039 Intermediate Similarity NPC121339
0.8037 Intermediate Similarity NPC89171
0.8037 Intermediate Similarity NPC476802
0.8037 Intermediate Similarity NPC476479
0.8037 Intermediate Similarity NPC151393
0.8036 Intermediate Similarity NPC240509
0.802 Intermediate Similarity NPC470016
0.802 Intermediate Similarity NPC317586
0.8019 Intermediate Similarity NPC51452
0.8019 Intermediate Similarity NPC181357
0.8 Intermediate Similarity NPC105926
0.8 Intermediate Similarity NPC18945
0.8 Intermediate Similarity NPC472926
0.8 Intermediate Similarity NPC472929
0.8 Intermediate Similarity NPC264048
0.8 Intermediate Similarity NPC99266
0.8 Intermediate Similarity NPC8196
0.8 Intermediate Similarity NPC91693
0.8 Intermediate Similarity NPC265557
0.7982 Intermediate Similarity NPC317107
0.7982 Intermediate Similarity NPC324683
0.7982 Intermediate Similarity NPC472928
0.7982 Intermediate Similarity NPC115303
0.7981 Intermediate Similarity NPC163372
0.7981 Intermediate Similarity NPC476888
0.7981 Intermediate Similarity NPC93744
0.7981 Intermediate Similarity NPC323441
0.7981 Intermediate Similarity NPC302537
0.7981 Intermediate Similarity NPC472637
0.7981 Intermediate Similarity NPC472643
0.798 Intermediate Similarity NPC472307
0.798 Intermediate Similarity NPC161638
0.7959 Intermediate Similarity NPC185059
0.7959 Intermediate Similarity NPC475001
0.7946 Intermediate Similarity NPC472927
0.7944 Intermediate Similarity NPC143609
0.7944 Intermediate Similarity NPC144854
0.7944 Intermediate Similarity NPC475294
0.7944 Intermediate Similarity NPC3316
0.7941 Intermediate Similarity NPC7124
0.7941 Intermediate Similarity NPC95565
0.7941 Intermediate Similarity NPC3772
0.7941 Intermediate Similarity NPC328371
0.7938 Intermediate Similarity NPC220478
0.7938 Intermediate Similarity NPC229717
0.7931 Intermediate Similarity NPC476729
0.7931 Intermediate Similarity NPC24651
0.7925 Intermediate Similarity NPC96268
0.7925 Intermediate Similarity NPC118911
0.7925 Intermediate Similarity NPC28656
0.7925 Intermediate Similarity NPC65523
0.7921 Intermediate Similarity NPC166906
0.7921 Intermediate Similarity NPC471720
0.7921 Intermediate Similarity NPC212812
0.7913 Intermediate Similarity NPC312833
0.7909 Intermediate Similarity NPC317687
0.7909 Intermediate Similarity NPC147180
0.7909 Intermediate Similarity NPC264634
0.7909 Intermediate Similarity NPC476163
0.7909 Intermediate Similarity NPC193948
0.7909 Intermediate Similarity NPC285956
0.7909 Intermediate Similarity NPC221144
0.7905 Intermediate Similarity NPC165250
0.7905 Intermediate Similarity NPC56498
0.7905 Intermediate Similarity NPC40918
0.7905 Intermediate Similarity NPC476890
0.7905 Intermediate Similarity NPC136289
0.79 Intermediate Similarity NPC73457
0.789 Intermediate Similarity NPC473627
0.789 Intermediate Similarity NPC37116
0.789 Intermediate Similarity NPC210005
0.7885 Intermediate Similarity NPC174314
0.7885 Intermediate Similarity NPC316964
0.7885 Intermediate Similarity NPC205899
0.7885 Intermediate Similarity NPC327431
0.7885 Intermediate Similarity NPC472644
0.7885 Intermediate Similarity NPC472972
0.7885 Intermediate Similarity NPC307954
0.7876 Intermediate Similarity NPC251310
0.7876 Intermediate Similarity NPC186525
0.7876 Intermediate Similarity NPC257457
0.7876 Intermediate Similarity NPC311554
0.787 Intermediate Similarity NPC192813
0.787 Intermediate Similarity NPC154608
0.787 Intermediate Similarity NPC277017
0.787 Intermediate Similarity NPC475418
0.787 Intermediate Similarity NPC322903
0.787 Intermediate Similarity NPC295244
0.787 Intermediate Similarity NPC318363
0.787 Intermediate Similarity NPC472439
0.787 Intermediate Similarity NPC473482
0.787 Intermediate Similarity NPC275539
0.787 Intermediate Similarity NPC469916
0.787 Intermediate Similarity NPC189075
0.7864 Intermediate Similarity NPC106557
0.7864 Intermediate Similarity NPC43747
0.7864 Intermediate Similarity NPC254496
0.7864 Intermediate Similarity NPC84335
0.7864 Intermediate Similarity NPC73911
0.7864 Intermediate Similarity NPC285513
0.7864 Intermediate Similarity NPC18319
0.7864 Intermediate Similarity NPC216904
0.7864 Intermediate Similarity NPC38530
0.7864 Intermediate Similarity NPC474343
0.7857 Intermediate Similarity NPC16081
0.7857 Intermediate Similarity NPC173686
0.7857 Intermediate Similarity NPC64318
0.7857 Intermediate Similarity NPC478216
0.785 Intermediate Similarity NPC478052
0.785 Intermediate Similarity NPC472645
0.785 Intermediate Similarity NPC469607
0.785 Intermediate Similarity NPC111952
0.785 Intermediate Similarity NPC477125
0.7845 Intermediate Similarity NPC67251
0.7843 Intermediate Similarity NPC469995
0.7843 Intermediate Similarity NPC473648
0.7843 Intermediate Similarity NPC183012
0.7843 Intermediate Similarity NPC37646
0.7843 Intermediate Similarity NPC174948
0.7843 Intermediate Similarity NPC295347
0.7843 Intermediate Similarity NPC173875
0.7843 Intermediate Similarity NPC255809
0.7843 Intermediate Similarity NPC318282
0.7838 Intermediate Similarity NPC33360
0.7838 Intermediate Similarity NPC198539
0.7838 Intermediate Similarity NPC159333
0.783 Intermediate Similarity NPC275583
0.783 Intermediate Similarity NPC471208
0.783 Intermediate Similarity NPC55872
0.783 Intermediate Similarity NPC95899
0.783 Intermediate Similarity NPC476889
0.783 Intermediate Similarity NPC90177
0.783 Intermediate Similarity NPC179208
0.783 Intermediate Similarity NPC159442
0.7822 Intermediate Similarity NPC470254
0.7818 Intermediate Similarity NPC34315

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC80781 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
0.7788 Intermediate Similarity NPD7115 Discovery
0.7619 Intermediate Similarity NPD4225 Approved
0.7573 Intermediate Similarity NPD7748 Approved
0.7545 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7524 Intermediate Similarity NPD7902 Approved
0.7523 Intermediate Similarity NPD6402 Approved
0.7523 Intermediate Similarity NPD7128 Approved
0.7523 Intermediate Similarity NPD5739 Approved
0.7523 Intermediate Similarity NPD6675 Approved
0.7477 Intermediate Similarity NPD6373 Approved
0.7477 Intermediate Similarity NPD6372 Approved
0.7434 Intermediate Similarity NPD8297 Approved
0.7411 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7387 Intermediate Similarity NPD6899 Approved
0.7387 Intermediate Similarity NPD6881 Approved
0.7387 Intermediate Similarity NPD7320 Approved
0.7379 Intermediate Similarity NPD6411 Approved
0.7379 Intermediate Similarity NPD7515 Phase 2
0.7353 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD6649 Approved
0.7345 Intermediate Similarity NPD6650 Approved
0.7328 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD6399 Phase 3
0.73 Intermediate Similarity NPD1694 Approved
0.7297 Intermediate Similarity NPD5701 Approved
0.7297 Intermediate Similarity NPD5697 Approved
0.729 Intermediate Similarity NPD7638 Approved
0.7264 Intermediate Similarity NPD4697 Phase 3
0.7257 Intermediate Similarity NPD6883 Approved
0.7257 Intermediate Similarity NPD7102 Approved
0.7257 Intermediate Similarity NPD7290 Approved
0.725 Intermediate Similarity NPD8328 Phase 3
0.7238 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7238 Intermediate Similarity NPD7900 Approved
0.7232 Intermediate Similarity NPD6011 Approved
0.7222 Intermediate Similarity NPD7640 Approved
0.7222 Intermediate Similarity NPD7639 Approved
0.7193 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD8130 Phase 1
0.7193 Intermediate Similarity NPD6847 Approved
0.7193 Intermediate Similarity NPD6869 Approved
0.7193 Intermediate Similarity NPD6617 Approved
0.7184 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7184 Intermediate Similarity NPD6101 Approved
0.7184 Intermediate Similarity NPD5328 Approved
0.717 Intermediate Similarity NPD5695 Phase 3
0.7168 Intermediate Similarity NPD6012 Approved
0.7168 Intermediate Similarity NPD6013 Approved
0.7168 Intermediate Similarity NPD6014 Approved
0.7143 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6319 Approved
0.7143 Intermediate Similarity NPD5778 Approved
0.7143 Intermediate Similarity NPD5779 Approved
0.713 Intermediate Similarity NPD6882 Approved
0.712 Intermediate Similarity NPD7260 Phase 2
0.7103 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD5222 Approved
0.7103 Intermediate Similarity NPD5221 Approved
0.7091 Intermediate Similarity NPD7632 Discontinued
0.7087 Intermediate Similarity NPD6672 Approved
0.7087 Intermediate Similarity NPD5737 Approved
0.7069 Intermediate Similarity NPD4632 Approved
0.7063 Intermediate Similarity NPD6845 Suspended
0.7059 Intermediate Similarity NPD3618 Phase 1
0.7049 Intermediate Similarity NPD7492 Approved
0.7048 Intermediate Similarity NPD6079 Approved
0.7037 Intermediate Similarity NPD5173 Approved
0.7037 Intermediate Similarity NPD4755 Approved
0.7037 Intermediate Similarity NPD6083 Phase 2
0.7037 Intermediate Similarity NPD6084 Phase 2
0.7018 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD6059 Approved
0.7 Intermediate Similarity NPD6054 Approved
0.6992 Remote Similarity NPD6616 Approved
0.699 Remote Similarity NPD3573 Approved
0.6972 Remote Similarity NPD5696 Approved
0.697 Remote Similarity NPD4695 Discontinued
0.6949 Remote Similarity NPD6868 Approved
0.6939 Remote Similarity NPD3617 Approved
0.6937 Remote Similarity NPD5211 Phase 2
0.6935 Remote Similarity NPD8293 Discontinued
0.6935 Remote Similarity NPD7078 Approved
0.6909 Remote Similarity NPD4696 Approved
0.6909 Remote Similarity NPD5286 Approved
0.6909 Remote Similarity NPD5285 Approved
0.6909 Remote Similarity NPD4700 Approved
0.6903 Remote Similarity NPD6008 Approved
0.6893 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6893 Remote Similarity NPD6409 Approved
0.6893 Remote Similarity NPD7521 Approved
0.6893 Remote Similarity NPD7334 Approved
0.6893 Remote Similarity NPD5330 Approved
0.6893 Remote Similarity NPD7146 Approved
0.6893 Remote Similarity NPD6684 Approved
0.6891 Remote Similarity NPD6009 Approved
0.6887 Remote Similarity NPD5693 Phase 1
0.6885 Remote Similarity NPD6370 Approved
0.688 Remote Similarity NPD7736 Approved
0.6852 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6847 Remote Similarity NPD5223 Approved
0.6833 Remote Similarity NPD6335 Approved
0.6832 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6829 Remote Similarity NPD7604 Phase 2
0.6825 Remote Similarity NPD7319 Approved
0.6814 Remote Similarity NPD5141 Approved
0.681 Remote Similarity NPD4634 Approved
0.6807 Remote Similarity NPD6274 Approved
0.6803 Remote Similarity NPD6016 Approved
0.6803 Remote Similarity NPD6921 Approved
0.6803 Remote Similarity NPD5983 Phase 2
0.6803 Remote Similarity NPD6015 Approved
0.6792 Remote Similarity NPD5785 Approved
0.6786 Remote Similarity NPD5226 Approved
0.6786 Remote Similarity NPD4633 Approved
0.6786 Remote Similarity NPD5225 Approved
0.6786 Remote Similarity NPD5224 Approved
0.6783 Remote Similarity NPD6686 Approved
0.6777 Remote Similarity NPD7101 Approved
0.6777 Remote Similarity NPD7100 Approved
0.6762 Remote Similarity NPD6903 Approved
0.6762 Remote Similarity NPD7513 Clinical (unspecified phase)
0.675 Remote Similarity NPD6317 Approved
0.6748 Remote Similarity NPD5988 Approved
0.6731 Remote Similarity NPD5279 Phase 3
0.6729 Remote Similarity NPD6050 Approved
0.6729 Remote Similarity NPD8034 Phase 2
0.6729 Remote Similarity NPD8035 Phase 2
0.6726 Remote Similarity NPD5175 Approved
0.6726 Remote Similarity NPD5174 Approved
0.6726 Remote Similarity NPD4754 Approved
0.672 Remote Similarity NPD6336 Discontinued
0.672 Remote Similarity NPD7507 Approved
0.6699 Remote Similarity NPD4786 Approved
0.6698 Remote Similarity NPD6080 Approved
0.6698 Remote Similarity NPD6673 Approved
0.6698 Remote Similarity NPD6904 Approved
0.6697 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6695 Remote Similarity NPD6053 Discontinued
0.6694 Remote Similarity NPD6314 Approved
0.6694 Remote Similarity NPD6313 Approved
0.6667 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3667 Approved
0.6667 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6908 Approved
0.6667 Remote Similarity NPD6909 Approved
0.6636 Remote Similarity NPD5692 Phase 3
0.6614 Remote Similarity NPD6033 Approved
0.6609 Remote Similarity NPD4767 Approved
0.6609 Remote Similarity NPD4768 Approved
0.6574 Remote Similarity NPD5281 Approved
0.6574 Remote Similarity NPD5284 Approved
0.6574 Remote Similarity NPD5694 Approved
0.6552 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6542 Remote Similarity NPD4753 Phase 2
0.6538 Remote Similarity NPD3665 Phase 1
0.6538 Remote Similarity NPD3666 Approved
0.6538 Remote Similarity NPD3133 Approved
0.6532 Remote Similarity NPD8517 Approved
0.6532 Remote Similarity NPD8516 Approved
0.6532 Remote Similarity NPD8513 Phase 3
0.6532 Remote Similarity NPD8515 Approved
0.6525 Remote Similarity NPD6371 Approved
0.6514 Remote Similarity NPD4202 Approved
0.6496 Remote Similarity NPD4729 Approved
0.6496 Remote Similarity NPD4730 Approved
0.6496 Remote Similarity NPD5168 Approved
0.6496 Remote Similarity NPD5128 Approved
0.6486 Remote Similarity NPD7614 Phase 1
0.6481 Remote Similarity NPD46 Approved
0.6481 Remote Similarity NPD6698 Approved
0.6476 Remote Similarity NPD5329 Approved
0.6476 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6471 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6455 Remote Similarity NPD5282 Discontinued
0.6415 Remote Similarity NPD5280 Approved
0.6415 Remote Similarity NPD5690 Phase 2
0.6415 Remote Similarity NPD5786 Approved
0.6415 Remote Similarity NPD4694 Approved
0.6415 Remote Similarity NPD6098 Approved
0.641 Remote Similarity NPD6412 Phase 2
0.6396 Remote Similarity NPD5654 Approved
0.6396 Remote Similarity NPD5210 Approved
0.6396 Remote Similarity NPD4629 Approved
0.6387 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6387 Remote Similarity NPD5135 Approved
0.6387 Remote Similarity NPD5248 Approved
0.6387 Remote Similarity NPD5251 Approved
0.6387 Remote Similarity NPD5169 Approved
0.6387 Remote Similarity NPD5247 Approved
0.6387 Remote Similarity NPD5249 Phase 3
0.6387 Remote Similarity NPD5250 Approved
0.6381 Remote Similarity NPD4197 Approved
0.6381 Remote Similarity NPD3668 Phase 3
0.6339 Remote Similarity NPD7732 Phase 3
0.6333 Remote Similarity NPD5127 Approved
0.6333 Remote Similarity NPD5215 Approved
0.6333 Remote Similarity NPD5216 Approved
0.6333 Remote Similarity NPD5217 Approved
0.633 Remote Similarity NPD5207 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL2425666
ZINC  

Physicochemical Properties

Molecular Weight:  432.21
ALogP:  0.4601
MLogP:  3.33
XLogP:  4.608
# Rotatable Bonds:  13
Polar Surface Area:  106.97
# H-Bond Aceptor:  7
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  31

Download Data

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