Natural Product: NPC94141

Natural Product ID:  NPC94141
Common Name:   Ponicidin
IUPAC Name:  
Synonyms:   Ponicidin
Molecular Formula:   C20H26O6
Standard InCHIKey:  WHRDRHNMTIXZNY-AQWYIEOXSA-N
Standard InCHI:  InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11+,12+,14-,15+,16?,18-,19-,20-/m0/s1
Canonical SMILES:  C=C1[C@@H]2CC[C@@H]3[C@]4(C1=O)[C@@H]2OC1[C@@]23[C@H](O)CCC([C@H]2[C@@H]([C@]4(O)O1)O)(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
NPO18055 Isodon adenolomus Species Lamiaceae Eukaryota Aerial parts Shangrila, Yunnan Province, China 2008-AUG PMID[21534539]
NPO8404 Isodon xerophilus Species Lamiaceae Eukaryota PMID[17665952]
NPO28626 Isodon rubescens Species Lamiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens IC50 = 1300 nM 17665952
NPT1097 Cell Line MKN-45 Homo sapiens IC50 > 10000 nM 17665952
NPT65 Cell Line HepG2 Homo sapiens IC50 = 960 nM 17665952
NPT116 Cell Line HL-60 Homo sapiens IC50 = 7400 nM 21534539
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 = 5000 nM 21534539
NPT81 Cell Line A549 Homo sapiens IC50 = 16500 nM 21534539
NPT83 Cell Line MCF7 Homo sapiens IC50 = 16300 nM 21534539
NPT660 Cell Line SW480 Homo sapiens IC50 = 2800 nM 21534539

  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 NPC94141 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
0.9905 High Similarity NPC17165
0.9904 High Similarity NPC157929
0.9811 High Similarity NPC229752
0.9808 High Similarity NPC63244
0.972 High Similarity NPC78836
0.9714 High Similarity NPC471244
0.9714 High Similarity NPC145625
0.9712 High Similarity NPC471476
0.9619 High Similarity NPC122339
0.9528 High Similarity NPC473303
0.9528 High Similarity NPC471245
0.9524 High Similarity NPC473324
0.9519 High Similarity NPC189663
0.9519 High Similarity NPC89860
0.9444 High Similarity NPC88945
0.9439 High Similarity NPC132668
0.9439 High Similarity NPC471248
0.9429 High Similarity NPC252679
0.9429 High Similarity NPC118721
0.9333 High Similarity NPC55973
0.9327 High Similarity NPC130511
0.9327 High Similarity NPC307660
0.9252 High Similarity NPC213320
0.9245 High Similarity NPC102741
0.9245 High Similarity NPC469744
0.9238 High Similarity NPC67745
0.9238 High Similarity NPC471461
0.9238 High Similarity NPC469746
0.9182 High Similarity NPC473304
0.9167 High Similarity NPC474927
0.9167 High Similarity NPC473397
0.9167 High Similarity NPC473352
0.9159 High Similarity NPC471093
0.9151 High Similarity NPC469733
0.9151 High Similarity NPC473410
0.9151 High Similarity NPC471094
0.9151 High Similarity NPC469984
0.9151 High Similarity NPC469729
0.9143 High Similarity NPC12823
0.9074 High Similarity NPC29505
0.9057 High Similarity NPC471474
0.8981 High Similarity NPC320383
0.8981 High Similarity NPC474786
0.8981 High Similarity NPC137104
0.8981 High Similarity NPC85391
0.8972 High Similarity NPC63841
0.8962 High Similarity NPC56656
0.8942 High Similarity NPC14634
0.8909 High Similarity NPC471252
0.8899 High Similarity NPC329953
0.8899 High Similarity NPC471243
0.8889 High Similarity NPC131903
0.8889 High Similarity NPC274827
0.8879 High Similarity NPC186054
0.8868 High Similarity NPC202793
0.8857 High Similarity NPC475803
0.8857 High Similarity NPC309388
0.8829 High Similarity NPC243354
0.8818 High Similarity NPC472719
0.8818 High Similarity NPC207845
0.8796 High Similarity NPC232133
0.8785 High Similarity NPC4115
0.875 High Similarity NPC472718
0.8739 High Similarity NPC194273
0.8727 High Similarity NPC274833
0.8727 High Similarity NPC56025
0.8716 High Similarity NPC469983
0.8598 High Similarity NPC107385
0.8598 High Similarity NPC139347
0.8545 High Similarity NPC8431
0.8532 High Similarity NPC96333
0.8532 High Similarity NPC88833
0.8519 High Similarity NPC474558
0.8519 High Similarity NPC13149
0.8509 High Similarity NPC218970
0.8468 Intermediate Similarity NPC98069
0.8468 Intermediate Similarity NPC49730
0.8455 Intermediate Similarity NPC112895
0.8455 Intermediate Similarity NPC273155
0.8455 Intermediate Similarity NPC231278
0.8455 Intermediate Similarity NPC218123
0.844 Intermediate Similarity NPC164600
0.844 Intermediate Similarity NPC103172
0.8426 Intermediate Similarity NPC209298
0.8426 Intermediate Similarity NPC277074
0.8411 Intermediate Similarity NPC471790
0.8407 Intermediate Similarity NPC73986
0.8407 Intermediate Similarity NPC320118
0.8407 Intermediate Similarity NPC146563
0.8403 Intermediate Similarity NPC273962
0.8393 Intermediate Similarity NPC11035
0.8376 Intermediate Similarity NPC470478
0.8364 Intermediate Similarity NPC61071
0.8364 Intermediate Similarity NPC166993
0.8362 Intermediate Similarity NPC161738
0.8349 Intermediate Similarity NPC470167
0.8349 Intermediate Similarity NPC101842
0.8348 Intermediate Similarity NPC156651
0.8333 Intermediate Similarity NPC54395
0.8319 Intermediate Similarity NPC248202
0.8319 Intermediate Similarity NPC470543
0.8319 Intermediate Similarity NPC205534
0.8318 Intermediate Similarity NPC127408
0.8318 Intermediate Similarity NPC470388
0.8318 Intermediate Similarity NPC291785
0.8291 Intermediate Similarity NPC108072
0.8291 Intermediate Similarity NPC475187
0.8276 Intermediate Similarity NPC475632
0.8276 Intermediate Similarity NPC86020
0.8273 Intermediate Similarity NPC200957
0.8273 Intermediate Similarity NPC138908
0.8261 Intermediate Similarity NPC137414
0.8261 Intermediate Similarity NPC469820
0.8261 Intermediate Similarity NPC469823
0.8257 Intermediate Similarity NPC122811
0.8257 Intermediate Similarity NPC87927
0.825 Intermediate Similarity NPC47113
0.825 Intermediate Similarity NPC174367
0.8241 Intermediate Similarity NPC289148
0.8241 Intermediate Similarity NPC163963
0.8241 Intermediate Similarity NPC52899
0.823 Intermediate Similarity NPC240734
0.823 Intermediate Similarity NPC1876
0.823 Intermediate Similarity NPC91838
0.823 Intermediate Similarity NPC275668
0.823 Intermediate Similarity NPC204392
0.8224 Intermediate Similarity NPC474793
0.822 Intermediate Similarity NPC249553
0.822 Intermediate Similarity NPC475182
0.822 Intermediate Similarity NPC182900
0.8214 Intermediate Similarity NPC51947
0.8214 Intermediate Similarity NPC91583
0.8214 Intermediate Similarity NPC240125
0.8214 Intermediate Similarity NPC473844
0.8205 Intermediate Similarity NPC190939
0.8205 Intermediate Similarity NPC197003
0.819 Intermediate Similarity NPC477252
0.819 Intermediate Similarity NPC309433
0.819 Intermediate Similarity NPC470171
0.8182 Intermediate Similarity NPC301787
0.8174 Intermediate Similarity NPC165439
0.8174 Intermediate Similarity NPC102088
0.8167 Intermediate Similarity NPC469842
0.8167 Intermediate Similarity NPC130229
0.8167 Intermediate Similarity NPC469841
0.8167 Intermediate Similarity NPC473505
0.8165 Intermediate Similarity NPC246736
0.8165 Intermediate Similarity NPC286519
0.8165 Intermediate Similarity NPC214946
0.8165 Intermediate Similarity NPC88203
0.8165 Intermediate Similarity NPC304832
0.8165 Intermediate Similarity NPC76866
0.8165 Intermediate Similarity NPC148628
0.8158 Intermediate Similarity NPC243572
0.8158 Intermediate Similarity NPC210420
0.8158 Intermediate Similarity NPC474265
0.8151 Intermediate Similarity NPC475431
0.8151 Intermediate Similarity NPC305771
0.8151 Intermediate Similarity NPC15918
0.8151 Intermediate Similarity NPC94072
0.8151 Intermediate Similarity NPC156789
0.8151 Intermediate Similarity NPC28532
0.8151 Intermediate Similarity NPC169816
0.8148 Intermediate Similarity NPC287676
0.8142 Intermediate Similarity NPC130302
0.8142 Intermediate Similarity NPC98633
0.8136 Intermediate Similarity NPC308459
0.8136 Intermediate Similarity NPC129393
0.8125 Intermediate Similarity NPC88744
0.812 Intermediate Similarity NPC470513
0.812 Intermediate Similarity NPC470514
0.812 Intermediate Similarity NPC469822
0.8113 Intermediate Similarity NPC41070
0.8113 Intermediate Similarity NPC84018
0.8113 Intermediate Similarity NPC138245
0.8113 Intermediate Similarity NPC231060
0.8108 Intermediate Similarity NPC285927
0.8108 Intermediate Similarity NPC222833
0.8103 Intermediate Similarity NPC279638
0.8099 Intermediate Similarity NPC476673
0.8095 Intermediate Similarity NPC144739
0.8095 Intermediate Similarity NPC181594
0.8091 Intermediate Similarity NPC96217
0.8091 Intermediate Similarity NPC216114
0.8087 Intermediate Similarity NPC260665
0.8087 Intermediate Similarity NPC62696
0.8087 Intermediate Similarity NPC102619
0.8087 Intermediate Similarity NPC293038
0.8083 Intermediate Similarity NPC160084
0.8073 Intermediate Similarity NPC46848
0.8073 Intermediate Similarity NPC148279
0.8073 Intermediate Similarity NPC236585
0.8073 Intermediate Similarity NPC252614
0.807 Intermediate Similarity NPC272242
0.807 Intermediate Similarity NPC471251
0.8065 Intermediate Similarity NPC473805
0.8065 Intermediate Similarity NPC473519
0.8056 Intermediate Similarity NPC78427
0.8056 Intermediate Similarity NPC471038
0.8056 Intermediate Similarity NPC16911

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC94141 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
0.7934 Intermediate Similarity NPD8328 Phase 3
0.7931 Intermediate Similarity NPD8133 Approved
0.7881 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7876 Intermediate Similarity NPD6412 Phase 2
0.7857 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7851 Intermediate Similarity NPD6370 Approved
0.7739 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7686 Intermediate Similarity NPD6054 Approved
0.768 Intermediate Similarity NPD7736 Approved
0.7623 Intermediate Similarity NPD6016 Approved
0.7623 Intermediate Similarity NPD6015 Approved
0.7619 Intermediate Similarity NPD7319 Approved
0.7561 Intermediate Similarity NPD5988 Approved
0.7541 Intermediate Similarity NPD6059 Approved
0.752 Intermediate Similarity NPD7507 Approved
0.746 Intermediate Similarity NPD8293 Discontinued
0.744 Intermediate Similarity NPD7492 Approved
0.7398 Intermediate Similarity NPD6319 Approved
0.7381 Intermediate Similarity NPD6616 Approved
0.735 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7323 Intermediate Similarity NPD7078 Approved
0.7295 Intermediate Similarity NPD6009 Approved
0.7258 Intermediate Similarity NPD8294 Approved
0.7258 Intermediate Similarity NPD8377 Approved
0.7227 Intermediate Similarity NPD4634 Approved
0.7203 Intermediate Similarity NPD6686 Approved
0.72 Intermediate Similarity NPD8335 Approved
0.72 Intermediate Similarity NPD8513 Phase 3
0.72 Intermediate Similarity NPD8380 Approved
0.72 Intermediate Similarity NPD8515 Approved
0.72 Intermediate Similarity NPD8516 Approved
0.72 Intermediate Similarity NPD8379 Approved
0.72 Intermediate Similarity NPD8378 Approved
0.72 Intermediate Similarity NPD8517 Approved
0.72 Intermediate Similarity NPD8033 Approved
0.72 Intermediate Similarity NPD8296 Approved
0.719 Intermediate Similarity NPD4632 Approved
0.7107 Intermediate Similarity NPD6882 Approved
0.704 Intermediate Similarity NPD7516 Approved
0.7016 Intermediate Similarity NPD7115 Discovery
0.7 Intermediate Similarity NPD6033 Approved
0.6975 Remote Similarity NPD5697 Approved
0.6967 Remote Similarity NPD8297 Approved
0.6964 Remote Similarity NPD8171 Discontinued
0.696 Remote Similarity NPD7328 Approved
0.696 Remote Similarity NPD7327 Approved
0.6929 Remote Similarity NPD7503 Approved
0.6917 Remote Similarity NPD6899 Approved
0.6917 Remote Similarity NPD6881 Approved
0.6897 Remote Similarity NPD4696 Approved
0.6897 Remote Similarity NPD5285 Approved
0.6897 Remote Similarity NPD5286 Approved
0.6891 Remote Similarity NPD6008 Approved
0.6891 Remote Similarity NPD6402 Approved
0.6891 Remote Similarity NPD5739 Approved
0.6891 Remote Similarity NPD6675 Approved
0.6891 Remote Similarity NPD7128 Approved
0.6885 Remote Similarity NPD6649 Approved
0.6885 Remote Similarity NPD6650 Approved
0.6875 Remote Similarity NPD8034 Phase 2
0.6875 Remote Similarity NPD8035 Phase 2
0.687 Remote Similarity NPD4755 Approved
0.686 Remote Similarity NPD6014 Approved
0.686 Remote Similarity NPD6012 Approved
0.686 Remote Similarity NPD6373 Approved
0.686 Remote Similarity NPD6372 Approved
0.686 Remote Similarity NPD6013 Approved
0.6833 Remote Similarity NPD5701 Approved
0.6822 Remote Similarity NPD6067 Discontinued
0.6803 Remote Similarity NPD7102 Approved
0.6803 Remote Similarity NPD6883 Approved
0.6803 Remote Similarity NPD7290 Approved
0.6797 Remote Similarity NPD5983 Phase 2
0.678 Remote Similarity NPD5211 Phase 2
0.678 Remote Similarity NPD5225 Approved
0.678 Remote Similarity NPD5226 Approved
0.678 Remote Similarity NPD5224 Approved
0.678 Remote Similarity NPD4633 Approved
0.6777 Remote Similarity NPD6011 Approved
0.6777 Remote Similarity NPD7320 Approved
0.6752 Remote Similarity NPD4700 Approved
0.6748 Remote Similarity NPD6847 Approved
0.6748 Remote Similarity NPD6617 Approved
0.6748 Remote Similarity NPD8130 Phase 1
0.6748 Remote Similarity NPD6869 Approved
0.6726 Remote Similarity NPD6079 Approved
0.6723 Remote Similarity NPD5175 Approved
0.6723 Remote Similarity NPD5174 Approved
0.6696 Remote Similarity NPD5328 Approved
0.6695 Remote Similarity NPD5223 Approved
0.6692 Remote Similarity NPD7604 Phase 2
0.6667 Remote Similarity NPD6399 Phase 3
0.6667 Remote Similarity NPD4225 Approved
0.6667 Remote Similarity NPD5141 Approved
0.6667 Remote Similarity NPD6921 Approved
0.6638 Remote Similarity NPD5221 Approved
0.6638 Remote Similarity NPD5222 Approved
0.6638 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6638 Remote Similarity NPD4697 Phase 3
0.6636 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6591 Remote Similarity NPD6336 Discontinued
0.6585 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6581 Remote Similarity NPD5173 Approved
0.6581 Remote Similarity NPD7902 Approved
0.6577 Remote Similarity NPD3618 Phase 1
0.6535 Remote Similarity NPD6274 Approved
0.6522 Remote Similarity NPD4202 Approved
0.6519 Remote Similarity NPD5956 Approved
0.6504 Remote Similarity NPD4730 Approved
0.6504 Remote Similarity NPD4729 Approved
0.6504 Remote Similarity NPD5128 Approved
0.648 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6475 Remote Similarity NPD4767 Approved
0.6475 Remote Similarity NPD4768 Approved
0.6466 Remote Similarity NPD7748 Approved
0.6455 Remote Similarity NPD4788 Approved
0.6446 Remote Similarity NPD4754 Approved
0.6435 Remote Similarity NPD7515 Phase 2
0.6429 Remote Similarity NPD3574 Clinical (unspecified phase)
0.64 Remote Similarity NPD5247 Approved
0.64 Remote Similarity NPD5955 Clinical (unspecified phase)
0.64 Remote Similarity NPD5251 Approved
0.64 Remote Similarity NPD5249 Phase 3
0.64 Remote Similarity NPD5248 Approved
0.64 Remote Similarity NPD5250 Approved
0.6396 Remote Similarity NPD4786 Approved
0.6387 Remote Similarity NPD7638 Approved
0.6385 Remote Similarity NPD7100 Approved
0.6385 Remote Similarity NPD7101 Approved
0.6364 Remote Similarity NPD3667 Approved
0.6357 Remote Similarity NPD6317 Approved
0.6349 Remote Similarity NPD5217 Approved
0.6349 Remote Similarity NPD5216 Approved
0.6349 Remote Similarity NPD5215 Approved
0.6349 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6333 Remote Similarity NPD7639 Approved
0.6333 Remote Similarity NPD7640 Approved
0.6325 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6325 Remote Similarity NPD7900 Approved
0.6321 Remote Similarity NPD3703 Phase 2
0.6308 Remote Similarity NPD6313 Approved
0.6308 Remote Similarity NPD6335 Approved
0.6308 Remote Similarity NPD6314 Approved
0.6303 Remote Similarity NPD6083 Phase 2
0.6303 Remote Similarity NPD6084 Phase 2
0.6296 Remote Similarity NPD8074 Phase 3
0.6293 Remote Similarity NPD6411 Approved
0.6288 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6281 Remote Similarity NPD1700 Approved
0.6279 Remote Similarity NPD6940 Discontinued
0.6273 Remote Similarity NPD1780 Approved
0.6273 Remote Similarity NPD1779 Approved
0.6271 Remote Similarity NPD4629 Approved
0.6271 Remote Similarity NPD5210 Approved
0.627 Remote Similarity NPD5169 Approved
0.627 Remote Similarity NPD6371 Approved
0.627 Remote Similarity NPD5135 Approved
0.627 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6261 Remote Similarity NPD4753 Phase 2
0.625 Remote Similarity NPD5696 Approved
0.625 Remote Similarity NPD3666 Approved
0.625 Remote Similarity NPD3133 Approved
0.625 Remote Similarity NPD3665 Phase 1
0.6228 Remote Similarity NPD3573 Approved
0.622 Remote Similarity NPD5127 Approved
0.6187 Remote Similarity NPD8449 Approved
0.6186 Remote Similarity NPD5282 Discontinued
0.6182 Remote Similarity NPD6928 Phase 2
0.6165 Remote Similarity NPD8266 Approved
0.6165 Remote Similarity NPD6908 Approved
0.6165 Remote Similarity NPD8267 Approved
0.6165 Remote Similarity NPD8268 Approved
0.6165 Remote Similarity NPD6909 Approved
0.6165 Remote Similarity NPD8269 Approved
0.6161 Remote Similarity NPD3669 Approved
0.6161 Remote Similarity NPD3670 Clinical (unspecified phase)
0.616 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6868 Approved
0.6147 Remote Similarity NPD6115 Approved
0.6147 Remote Similarity NPD6118 Approved
0.6147 Remote Similarity NPD6114 Approved
0.6147 Remote Similarity NPD6697 Approved
0.6143 Remote Similarity NPD8450 Suspended
0.6136 Remote Similarity NPD4522 Approved
0.6134 Remote Similarity NPD5695 Phase 3
0.6131 Remote Similarity NPD8337 Approved
0.6131 Remote Similarity NPD8336 Approved
0.6121 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6121 Remote Similarity NPD6101 Approved
0.6111 Remote Similarity NPD5168 Approved
0.6084 Remote Similarity NPD6333 Approved
0.6084 Remote Similarity NPD6334 Approved
0.6077 Remote Similarity NPD5167 Approved
0.6071 Remote Similarity NPD8338 Approved
0.6055 Remote Similarity NPD6116 Phase 1
0.6047 Remote Similarity NPD6053 Discontinued
0.6034 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6 Remote Similarity NPD5330 Approved
0.6 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6 Remote Similarity NPD4057 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44445768
ChEMBL   CHEMBL401207
ZINC  

Physicochemical Properties

Molecular Weight:  362.17
ALogP:  -1.5477
MLogP:  3
XLogP:  0.731
# Rotatable Bonds:  5
Polar Surface Area:  96.22
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  26

Download Data

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