Natural Product: NPC146945

Natural Product ID:  NPC146945
Common Name:   n.a.
IUPAC Name:  
Synonyms:   11-Dehydroklaineanone
Molecular Formula:   C20H28O7
Standard InCHIKey:  QQHDMRQEBBKJIQ-FYMUVSDDSA-N
Standard InCHI:  InChI=1S/C20H28O7/c1-8-5-11(21)17(25)18(3)10(8)6-12-19(4)16(18)15(24)14(23)9(2)20(19,26)7-13(22)27-12/h5,9-10,12,14-17,23-26H,6-7H2,1-4H3/t9-,10-,12+,14+,15-,16+,17+,18-,19+,20+/m0/s1
Canonical SMILES:  O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]2([C@](C1)(O)[C@@H](C)[C@H]([C@@H]3O)O)C)C)O)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
NPO9965 Eurycoma longifolia Species Simaroubaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT453 Cell Line HT-1080 Homo sapiens IC50 = 7500 nM 19919052

  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 NPC146945 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 NPC171888
0.9808 High Similarity NPC7921
0.9808 High Similarity NPC208998
0.9533 High Similarity NPC97908
0.9533 High Similarity NPC287343
0.9533 High Similarity NPC122033
0.9533 High Similarity NPC474654
0.9533 High Similarity NPC470854
0.9444 High Similarity NPC188667
0.9444 High Similarity NPC204552
0.9444 High Similarity NPC251310
0.9327 High Similarity NPC293850
0.9273 High Similarity NPC112038
0.9266 High Similarity NPC17772
0.9252 High Similarity NPC49451
0.9189 High Similarity NPC477046
0.9189 High Similarity NPC102822
0.9182 High Similarity NPC469488
0.9091 High Similarity NPC297179
0.9083 High Similarity NPC251236
0.9083 High Similarity NPC328374
0.9083 High Similarity NPC207217
0.9083 High Similarity NPC40632
0.9083 High Similarity NPC96312
0.9065 High Similarity NPC201992
0.9009 High Similarity NPC470777
0.9 High Similarity NPC176513
0.9 High Similarity NPC470775
0.8991 High Similarity NPC473798
0.8981 High Similarity NPC11252
0.8981 High Similarity NPC474516
0.8981 High Similarity NPC289312
0.8909 High Similarity NPC152199
0.8909 High Similarity NPC235539
0.8909 High Similarity NPC134869
0.8899 High Similarity NPC51978
0.8868 High Similarity NPC144854
0.8868 High Similarity NPC3316
0.8857 High Similarity NPC475036
0.8835 High Similarity NPC472972
0.8818 High Similarity NPC143268
0.8818 High Similarity NPC323821
0.8818 High Similarity NPC18547
0.8818 High Similarity NPC474906
0.8818 High Similarity NPC45218
0.8818 High Similarity NPC268238
0.8785 High Similarity NPC277017
0.8785 High Similarity NPC192813
0.8785 High Similarity NPC154608
0.8783 High Similarity NPC24651
0.8772 High Similarity NPC312833
0.8762 High Similarity NPC275583
0.875 High Similarity NPC470776
0.8739 High Similarity NPC173686
0.8739 High Similarity NPC16081
0.8727 High Similarity NPC477266
0.8727 High Similarity NPC194100
0.8696 High Similarity NPC91693
0.8696 High Similarity NPC265557
0.8696 High Similarity NPC18945
0.8696 High Similarity NPC67251
0.8696 High Similarity NPC105926
0.8692 High Similarity NPC202524
0.8661 High Similarity NPC309433
0.8649 High Similarity NPC243354
0.8636 High Similarity NPC472002
0.8636 High Similarity NPC90769
0.8621 High Similarity NPC476729
0.8621 High Similarity NPC470922
0.8598 High Similarity NPC102352
0.8571 High Similarity NPC179626
0.8571 High Similarity NPC474734
0.8559 High Similarity NPC194273
0.8559 High Similarity NPC198539
0.8545 High Similarity NPC471243
0.8532 High Similarity NPC310546
0.8532 High Similarity NPC27814
0.8522 High Similarity NPC470921
0.8522 High Similarity NPC470779
0.8509 High Similarity NPC476529
0.8509 High Similarity NPC475775
0.8505 High Similarity NPC284865
0.8505 High Similarity NPC65523
0.8496 Intermediate Similarity NPC134430
0.8496 Intermediate Similarity NPC473590
0.8482 Intermediate Similarity NPC117712
0.8468 Intermediate Similarity NPC302146
0.8462 Intermediate Similarity NPC473255
0.8455 Intermediate Similarity NPC210005
0.8455 Intermediate Similarity NPC474567
0.8448 Intermediate Similarity NPC222688
0.844 Intermediate Similarity NPC208461
0.844 Intermediate Similarity NPC289702
0.8435 Intermediate Similarity NPC109607
0.8435 Intermediate Similarity NPC476961
0.8435 Intermediate Similarity NPC107338
0.8426 Intermediate Similarity NPC181357
0.8407 Intermediate Similarity NPC474046
0.8407 Intermediate Similarity NPC470628
0.8407 Intermediate Similarity NPC259306
0.8378 Intermediate Similarity NPC34315
0.8365 Intermediate Similarity NPC469369
0.8365 Intermediate Similarity NPC469528
0.8364 Intermediate Similarity NPC141350
0.8364 Intermediate Similarity NPC472534
0.8364 Intermediate Similarity NPC143706
0.8348 Intermediate Similarity NPC268958
0.8348 Intermediate Similarity NPC77689
0.8348 Intermediate Similarity NPC473636
0.8333 Intermediate Similarity NPC475809
0.8333 Intermediate Similarity NPC27999
0.8333 Intermediate Similarity NPC477116
0.8319 Intermediate Similarity NPC247069
0.8319 Intermediate Similarity NPC470882
0.8319 Intermediate Similarity NPC469877
0.8319 Intermediate Similarity NPC470919
0.8319 Intermediate Similarity NPC476008
0.8319 Intermediate Similarity NPC470780
0.8304 Intermediate Similarity NPC280782
0.8304 Intermediate Similarity NPC193948
0.8304 Intermediate Similarity NPC277769
0.8291 Intermediate Similarity NPC471965
0.8288 Intermediate Similarity NPC100908
0.8276 Intermediate Similarity NPC472004
0.8273 Intermediate Similarity NPC231278
0.8273 Intermediate Similarity NPC94942
0.8273 Intermediate Similarity NPC112895
0.8273 Intermediate Similarity NPC218123
0.8257 Intermediate Similarity NPC477877
0.8252 Intermediate Similarity NPC477435
0.8252 Intermediate Similarity NPC477436
0.825 Intermediate Similarity NPC188291
0.8241 Intermediate Similarity NPC95899
0.8235 Intermediate Similarity NPC225049
0.8235 Intermediate Similarity NPC477745
0.8235 Intermediate Similarity NPC293112
0.823 Intermediate Similarity NPC320118
0.823 Intermediate Similarity NPC255017
0.8224 Intermediate Similarity NPC256247
0.8224 Intermediate Similarity NPC118964
0.822 Intermediate Similarity NPC202666
0.822 Intermediate Similarity NPC14617
0.822 Intermediate Similarity NPC262199
0.822 Intermediate Similarity NPC11895
0.822 Intermediate Similarity NPC471964
0.822 Intermediate Similarity NPC471961
0.8214 Intermediate Similarity NPC29505
0.8214 Intermediate Similarity NPC474229
0.8205 Intermediate Similarity NPC275675
0.8205 Intermediate Similarity NPC75417
0.8198 Intermediate Similarity NPC474242
0.8198 Intermediate Similarity NPC87335
0.8198 Intermediate Similarity NPC41405
0.8197 Intermediate Similarity NPC100390
0.8197 Intermediate Similarity NPC254614
0.819 Intermediate Similarity NPC473839
0.819 Intermediate Similarity NPC211093
0.8182 Intermediate Similarity NPC59530
0.8182 Intermediate Similarity NPC231529
0.8182 Intermediate Similarity NPC230541
0.8174 Intermediate Similarity NPC58662
0.8174 Intermediate Similarity NPC98249
0.8174 Intermediate Similarity NPC470959
0.8174 Intermediate Similarity NPC473968
0.8174 Intermediate Similarity NPC469684
0.8174 Intermediate Similarity NPC53396
0.8174 Intermediate Similarity NPC470778
0.8174 Intermediate Similarity NPC476965
0.8174 Intermediate Similarity NPC146432
0.8167 Intermediate Similarity NPC473253
0.8167 Intermediate Similarity NPC473265
0.8158 Intermediate Similarity NPC299849
0.8158 Intermediate Similarity NPC102088
0.8151 Intermediate Similarity NPC247315
0.8151 Intermediate Similarity NPC81736
0.8151 Intermediate Similarity NPC471962
0.8151 Intermediate Similarity NPC471963
0.8151 Intermediate Similarity NPC172154
0.8142 Intermediate Similarity NPC152117
0.8142 Intermediate Similarity NPC234042
0.8142 Intermediate Similarity NPC269530
0.8142 Intermediate Similarity NPC473397
0.8142 Intermediate Similarity NPC205534
0.8142 Intermediate Similarity NPC4573
0.8142 Intermediate Similarity NPC90952
0.8136 Intermediate Similarity NPC269642
0.8136 Intermediate Similarity NPC170538
0.8131 Intermediate Similarity NPC35239
0.8125 Intermediate Similarity NPC471093
0.8125 Intermediate Similarity NPC85391
0.812 Intermediate Similarity NPC478051
0.8108 Intermediate Similarity NPC473410
0.8108 Intermediate Similarity NPC273155
0.8108 Intermediate Similarity NPC63841
0.8108 Intermediate Similarity NPC94529
0.8108 Intermediate Similarity NPC469984
0.8108 Intermediate Similarity NPC476479
0.8108 Intermediate Similarity NPC471094
0.8103 Intermediate Similarity NPC284707
0.8103 Intermediate Similarity NPC240509

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC146945 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
0.844 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.8276 Intermediate Similarity NPD6319 Approved
0.822 Intermediate Similarity NPD8328 Phase 3
0.8091 Intermediate Similarity NPD6675 Approved
0.8091 Intermediate Similarity NPD6402 Approved
0.8091 Intermediate Similarity NPD5739 Approved
0.8091 Intermediate Similarity NPD7128 Approved
0.807 Intermediate Similarity NPD4632 Approved
0.8018 Intermediate Similarity NPD5701 Approved
0.8018 Intermediate Similarity NPD5697 Approved
0.7965 Intermediate Similarity NPD4634 Approved
0.7946 Intermediate Similarity NPD6881 Approved
0.7946 Intermediate Similarity NPD6899 Approved
0.7946 Intermediate Similarity NPD7320 Approved
0.7876 Intermediate Similarity NPD6012 Approved
0.7876 Intermediate Similarity NPD6014 Approved
0.7876 Intermediate Similarity NPD6373 Approved
0.7876 Intermediate Similarity NPD6372 Approved
0.7876 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7876 Intermediate Similarity NPD6013 Approved
0.7863 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7851 Intermediate Similarity NPD7492 Approved
0.7826 Intermediate Similarity NPD8297 Approved
0.7815 Intermediate Similarity NPD6054 Approved
0.7815 Intermediate Similarity NPD6059 Approved
0.7807 Intermediate Similarity NPD7290 Approved
0.7807 Intermediate Similarity NPD6883 Approved
0.7807 Intermediate Similarity NPD7102 Approved
0.7805 Intermediate Similarity NPD7736 Approved
0.7788 Intermediate Similarity NPD6011 Approved
0.7787 Intermediate Similarity NPD6616 Approved
0.7778 Intermediate Similarity NPD4755 Approved
0.775 Intermediate Similarity NPD6015 Approved
0.775 Intermediate Similarity NPD6016 Approved
0.7739 Intermediate Similarity NPD6649 Approved
0.7739 Intermediate Similarity NPD6847 Approved
0.7739 Intermediate Similarity NPD6650 Approved
0.7739 Intermediate Similarity NPD8130 Phase 1
0.7739 Intermediate Similarity NPD6617 Approved
0.7739 Intermediate Similarity NPD6869 Approved
0.7724 Intermediate Similarity NPD8293 Discontinued
0.7724 Intermediate Similarity NPD7078 Approved
0.7712 Intermediate Similarity NPD6009 Approved
0.7686 Intermediate Similarity NPD6370 Approved
0.7686 Intermediate Similarity NPD5988 Approved
0.7672 Intermediate Similarity NPD6882 Approved
0.7664 Intermediate Similarity NPD7748 Approved
0.7642 Intermediate Similarity NPD7515 Phase 2
0.7636 Intermediate Similarity NPD4700 Approved
0.7636 Intermediate Similarity NPD5286 Approved
0.7636 Intermediate Similarity NPD4696 Approved
0.7636 Intermediate Similarity NPD5285 Approved
0.7615 Intermediate Similarity NPD7902 Approved
0.7611 Intermediate Similarity NPD6008 Approved
0.7603 Intermediate Similarity NPD5983 Phase 2
0.7603 Intermediate Similarity NPD6921 Approved
0.76 Intermediate Similarity NPD7319 Approved
0.7596 Intermediate Similarity NPD3573 Approved
0.7586 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7565 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7563 Intermediate Similarity NPD7115 Discovery
0.7544 Intermediate Similarity NPD6412 Phase 2
0.75 Intermediate Similarity NPD5225 Approved
0.75 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5211 Phase 2
0.75 Intermediate Similarity NPD4633 Approved
0.75 Intermediate Similarity NPD5226 Approved
0.75 Intermediate Similarity NPD5224 Approved
0.748 Intermediate Similarity NPD7604 Phase 2
0.7479 Intermediate Similarity NPD6274 Approved
0.7477 Intermediate Similarity NPD6411 Approved
0.7455 Intermediate Similarity NPD6083 Phase 2
0.7455 Intermediate Similarity NPD6084 Phase 2
0.7434 Intermediate Similarity NPD5175 Approved
0.7434 Intermediate Similarity NPD5174 Approved
0.7411 Intermediate Similarity NPD5223 Approved
0.7368 Intermediate Similarity NPD5141 Approved
0.7364 Intermediate Similarity NPD4697 Phase 3
0.7364 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7364 Intermediate Similarity NPD5221 Approved
0.7364 Intermediate Similarity NPD5222 Approved
0.736 Intermediate Similarity NPD7507 Approved
0.736 Intermediate Similarity NPD6336 Discontinued
0.7339 Intermediate Similarity NPD7900 Approved
0.7339 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD4767 Approved
0.7304 Intermediate Similarity NPD4768 Approved
0.7297 Intermediate Similarity NPD5173 Approved
0.7295 Intermediate Similarity NPD7100 Approved
0.7295 Intermediate Similarity NPD7101 Approved
0.729 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.729 Intermediate Similarity NPD5328 Approved
0.729 Intermediate Similarity NPD6101 Approved
0.7281 Intermediate Similarity NPD4754 Approved
0.7273 Intermediate Similarity NPD6317 Approved
0.7273 Intermediate Similarity NPD5695 Phase 3
0.7248 Intermediate Similarity NPD6399 Phase 3
0.7244 Intermediate Similarity NPD6033 Approved
0.7241 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7232 Intermediate Similarity NPD4225 Approved
0.7232 Intermediate Similarity NPD7638 Approved
0.7232 Intermediate Similarity NPD5696 Approved
0.7213 Intermediate Similarity NPD6314 Approved
0.7213 Intermediate Similarity NPD6335 Approved
0.7213 Intermediate Similarity NPD6313 Approved
0.7182 Intermediate Similarity NPD5282 Discontinued
0.7179 Intermediate Similarity NPD6686 Approved
0.7179 Intermediate Similarity NPD5128 Approved
0.7179 Intermediate Similarity NPD4730 Approved
0.7179 Intermediate Similarity NPD4729 Approved
0.7177 Intermediate Similarity NPD6908 Approved
0.7177 Intermediate Similarity NPD6909 Approved
0.717 Intermediate Similarity NPD3618 Phase 1
0.7168 Intermediate Similarity NPD7640 Approved
0.7168 Intermediate Similarity NPD7639 Approved
0.7156 Intermediate Similarity NPD6079 Approved
0.7154 Intermediate Similarity NPD7516 Approved
0.713 Intermediate Similarity NPD4753 Phase 2
0.7091 Intermediate Similarity NPD5778 Approved
0.7091 Intermediate Similarity NPD4202 Approved
0.7091 Intermediate Similarity NPD5779 Approved
0.7073 Intermediate Similarity NPD7328 Approved
0.7073 Intermediate Similarity NPD7327 Approved
0.7059 Intermediate Similarity NPD5249 Phase 3
0.7059 Intermediate Similarity NPD5248 Approved
0.7059 Intermediate Similarity NPD5250 Approved
0.7059 Intermediate Similarity NPD5251 Approved
0.7059 Intermediate Similarity NPD5247 Approved
0.7049 Intermediate Similarity NPD6868 Approved
0.704 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD6672 Approved
0.7037 Intermediate Similarity NPD5737 Approved
0.7 Intermediate Similarity NPD5215 Approved
0.7 Intermediate Similarity NPD5217 Approved
0.7 Intermediate Similarity NPD5216 Approved
0.6972 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6957 Remote Similarity NPD5344 Discontinued
0.6952 Remote Similarity NPD3667 Approved
0.6923 Remote Similarity NPD4695 Discontinued
0.6917 Remote Similarity NPD5169 Approved
0.6917 Remote Similarity NPD5135 Approved
0.6917 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6905 Remote Similarity NPD8516 Approved
0.6905 Remote Similarity NPD8515 Approved
0.6905 Remote Similarity NPD8517 Approved
0.6905 Remote Similarity NPD8513 Phase 3
0.6881 Remote Similarity NPD7513 Clinical (unspecified phase)
0.686 Remote Similarity NPD5127 Approved
0.6852 Remote Similarity NPD7334 Approved
0.6852 Remote Similarity NPD6409 Approved
0.6852 Remote Similarity NPD5330 Approved
0.6852 Remote Similarity NPD6684 Approved
0.6852 Remote Similarity NPD7146 Approved
0.6852 Remote Similarity NPD7521 Approved
0.6852 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6822 Remote Similarity NPD4786 Approved
0.6822 Remote Similarity NPD3665 Phase 1
0.6822 Remote Similarity NPD3133 Approved
0.6822 Remote Similarity NPD3666 Approved
0.6818 Remote Similarity NPD6904 Approved
0.6818 Remote Similarity NPD6673 Approved
0.6818 Remote Similarity NPD6080 Approved
0.6814 Remote Similarity NPD5210 Approved
0.6814 Remote Similarity NPD4629 Approved
0.6803 Remote Similarity NPD6053 Discontinued
0.6772 Remote Similarity NPD8380 Approved
0.6772 Remote Similarity NPD8335 Approved
0.6772 Remote Similarity NPD8033 Approved
0.6772 Remote Similarity NPD8379 Approved
0.6772 Remote Similarity NPD8378 Approved
0.6772 Remote Similarity NPD8296 Approved
0.6765 Remote Similarity NPD6333 Approved
0.6765 Remote Similarity NPD6334 Approved
0.6757 Remote Similarity NPD46 Approved
0.6757 Remote Similarity NPD6698 Approved
0.675 Remote Similarity NPD5168 Approved
0.6748 Remote Similarity NPD8133 Approved
0.6746 Remote Similarity NPD4522 Approved
0.6727 Remote Similarity NPD6903 Approved
0.6697 Remote Similarity NPD5279 Phase 3
0.6696 Remote Similarity NPD8035 Phase 2
0.6696 Remote Similarity NPD8034 Phase 2
0.6696 Remote Similarity NPD5693 Phase 1
0.6696 Remote Similarity NPD7983 Approved
0.6694 Remote Similarity NPD5167 Approved
0.6693 Remote Similarity NPD8377 Approved
0.6693 Remote Similarity NPD8294 Approved
0.6667 Remote Similarity NPD4197 Approved
0.6667 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6641 Remote Similarity NPD7503 Approved
0.6639 Remote Similarity NPD6371 Approved
0.6617 Remote Similarity NPD5956 Approved
0.661 Remote Similarity NPD7632 Discontinued
0.6607 Remote Similarity NPD5692 Phase 3
0.6606 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6606 Remote Similarity NPD5329 Approved
0.6581 Remote Similarity NPD6648 Approved
0.6567 Remote Similarity NPD7260 Phase 2
0.6549 Remote Similarity NPD5284 Approved

Structure

External Identifiers

PubChem CID   46878900
ChEMBL   CHEMBL1081415
ZINC  

Physicochemical Properties

Molecular Weight:  380.18
ALogP:  -1.2754
MLogP:  2.89
XLogP:  0.008
# Rotatable Bonds:  8
Polar Surface Area:  124.29
# H-Bond Aceptor:  7
# H-Bond Donor:  4
# Rings:  4
# Heavy Atoms:  27

Download Data

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