Natural Product: NPC41649

Natural Product ID:  NPC41649
Common Name:   Ludongnin J
IUPAC Name:  
Synonyms:   Ludongnin J
Molecular Formula:   C21H28O5
Standard InCHIKey:  USNFPPCRYZXOPG-NZMLZKADSA-N
Standard InCHI:  InChI=1S/C21H28O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h13-15,17H,1,4-11H2,2-3H3/t13-,14+,15-,17-,19+,20-,21+/m1/s1
Canonical SMILES:  CO[C@@H]1OC[C@]2([C@@H]1[C@]1(CCC2)COC(=O)[C@]23[C@H]1CC[C@H](C2)C(=C)C3=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
NPO28626.2 Isodon rubescens var. lushiensis Varieties Lamiaceae Eukaryota PMID[14575445]
NPO28626.2 Isodon rubescens var. lushiensis Varieties Lamiaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens IC50 = 0.18 ug/ml 14575445
NPT2 Others Unspecified IC50 = 0.09 ug/ml 14575445
NPT165 Cell Line HeLa Homo sapiens IC50 = 0.7 ug/ml 14575445

  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 NPC41649 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
0.9062 High Similarity NPC244247
0.8969 High Similarity NPC164600
0.8969 High Similarity NPC103172
0.8866 High Similarity NPC101842
0.875 High Similarity NPC51135
0.875 High Similarity NPC101138
0.875 High Similarity NPC82492
0.875 High Similarity NPC25802
0.8687 High Similarity NPC96333
0.8687 High Similarity NPC88833
0.8687 High Similarity NPC61071
0.8614 High Similarity NPC98069
0.8614 High Similarity NPC49730
0.8571 High Similarity NPC56413
0.8454 Intermediate Similarity NPC267921
0.8235 Intermediate Similarity NPC232133
0.8163 Intermediate Similarity NPC26270
0.8155 Intermediate Similarity NPC469983
0.8105 Intermediate Similarity NPC470230
0.809 Intermediate Similarity NPC1882
0.8085 Intermediate Similarity NPC471043
0.8065 Intermediate Similarity NPC265580
0.8061 Intermediate Similarity NPC96839
0.8039 Intermediate Similarity NPC285927
0.802 Intermediate Similarity NPC139347
0.8 Intermediate Similarity NPC236585
0.8 Intermediate Similarity NPC148279
0.8 Intermediate Similarity NPC329953
0.7981 Intermediate Similarity NPC471250
0.798 Intermediate Similarity NPC474793
0.7978 Intermediate Similarity NPC471475
0.7957 Intermediate Similarity NPC244174
0.7938 Intermediate Similarity NPC475118
0.7905 Intermediate Similarity NPC98633
0.7885 Intermediate Similarity NPC224414
0.7885 Intermediate Similarity NPC469733
0.7885 Intermediate Similarity NPC469729
0.7864 Intermediate Similarity NPC12823
0.7864 Intermediate Similarity NPC56656
0.7857 Intermediate Similarity NPC470232
0.7857 Intermediate Similarity NPC470229
0.7843 Intermediate Similarity NPC96217
0.783 Intermediate Similarity NPC471251
0.7822 Intermediate Similarity NPC14634
0.781 Intermediate Similarity NPC469744
0.78 Intermediate Similarity NPC471038
0.7788 Intermediate Similarity NPC186054
0.7788 Intermediate Similarity NPC469746
0.7788 Intermediate Similarity NPC471474
0.7778 Intermediate Similarity NPC329910
0.7767 Intermediate Similarity NPC202793
0.7767 Intermediate Similarity NPC13149
0.7766 Intermediate Similarity NPC471042
0.7755 Intermediate Similarity NPC470385
0.7755 Intermediate Similarity NPC100257
0.7755 Intermediate Similarity NPC47853
0.7755 Intermediate Similarity NPC224410
0.7755 Intermediate Similarity NPC470386
0.7736 Intermediate Similarity NPC124053
0.7736 Intermediate Similarity NPC255655
0.7736 Intermediate Similarity NPC106760
0.7736 Intermediate Similarity NPC130302
0.7732 Intermediate Similarity NPC474631
0.7732 Intermediate Similarity NPC476934
0.7732 Intermediate Similarity NPC250753
0.7717 Intermediate Similarity NPC476458
0.7717 Intermediate Similarity NPC258153
0.7714 Intermediate Similarity NPC473410
0.7714 Intermediate Similarity NPC471094
0.7714 Intermediate Similarity NPC63841
0.7714 Intermediate Similarity NPC469984
0.7706 Intermediate Similarity NPC88945
0.7706 Intermediate Similarity NPC229752
0.77 Intermediate Similarity NPC187159
0.7692 Intermediate Similarity NPC170038
0.7692 Intermediate Similarity NPC127790
0.7685 Intermediate Similarity NPC73986
0.7685 Intermediate Similarity NPC132668
0.7685 Intermediate Similarity NPC285086
0.7664 Intermediate Similarity NPC122339
0.7664 Intermediate Similarity NPC63244
0.7664 Intermediate Similarity NPC272242
0.7647 Intermediate Similarity NPC46848
0.7647 Intermediate Similarity NPC39683
0.7642 Intermediate Similarity NPC274827
0.7642 Intermediate Similarity NPC131903
0.7642 Intermediate Similarity NPC102741
0.7636 Intermediate Similarity NPC78836
0.7636 Intermediate Similarity NPC473304
0.76 Intermediate Similarity NPC193785
0.76 Intermediate Similarity NPC470387
0.76 Intermediate Similarity NPC29410
0.76 Intermediate Similarity NPC58052
0.76 Intermediate Similarity NPC200054
0.76 Intermediate Similarity NPC111684
0.7596 Intermediate Similarity NPC476763
0.7596 Intermediate Similarity NPC476764
0.7593 Intermediate Similarity NPC157929
0.7593 Intermediate Similarity NPC145625
0.7593 Intermediate Similarity NPC471245
0.7593 Intermediate Similarity NPC471244
0.7593 Intermediate Similarity NPC473303
0.7582 Intermediate Similarity NPC118987
0.7579 Intermediate Similarity NPC471369
0.7576 Intermediate Similarity NPC128488
0.7576 Intermediate Similarity NPC304968
0.7573 Intermediate Similarity NPC475803
0.7573 Intermediate Similarity NPC275990
0.7573 Intermediate Similarity NPC94919
0.7573 Intermediate Similarity NPC309388
0.757 Intermediate Similarity NPC471476
0.757 Intermediate Similarity NPC320383
0.757 Intermediate Similarity NPC471093
0.757 Intermediate Similarity NPC85391
0.757 Intermediate Similarity NPC137104
0.757 Intermediate Similarity NPC474786
0.757 Intermediate Similarity NPC473324
0.7551 Intermediate Similarity NPC198242
0.7551 Intermediate Similarity NPC211403
0.7549 Intermediate Similarity NPC470388
0.7549 Intermediate Similarity NPC287676
0.7547 Intermediate Similarity NPC469845
0.7527 Intermediate Similarity NPC476935
0.7525 Intermediate Similarity NPC253586
0.7525 Intermediate Similarity NPC469810
0.7524 Intermediate Similarity NPC307660
0.7524 Intermediate Similarity NPC130511
0.7524 Intermediate Similarity NPC476760
0.7524 Intermediate Similarity NPC476762
0.7524 Intermediate Similarity NPC476761
0.7524 Intermediate Similarity NPC4115
0.7523 Intermediate Similarity NPC102619
0.7523 Intermediate Similarity NPC94141
0.75 Intermediate Similarity NPC209298
0.75 Intermediate Similarity NPC122811
0.75 Intermediate Similarity NPC98639
0.75 Intermediate Similarity NPC197158
0.75 Intermediate Similarity NPC471624
0.75 Intermediate Similarity NPC29505
0.75 Intermediate Similarity NPC274522
0.75 Intermediate Similarity NPC87927
0.75 Intermediate Similarity NPC213320
0.75 Intermediate Similarity NPC476265
0.75 Intermediate Similarity NPC277074
0.7476 Intermediate Similarity NPC471790
0.7476 Intermediate Similarity NPC52899
0.7476 Intermediate Similarity NPC163963
0.7476 Intermediate Similarity NPC289148
0.7475 Intermediate Similarity NPC267266
0.7475 Intermediate Similarity NPC277721
0.7475 Intermediate Similarity NPC470576
0.7474 Intermediate Similarity NPC470223
0.7455 Intermediate Similarity NPC17165
0.7455 Intermediate Similarity NPC471398
0.7453 Intermediate Similarity NPC67745
0.7453 Intermediate Similarity NPC471461
0.7451 Intermediate Similarity NPC162459
0.7451 Intermediate Similarity NPC89099
0.7451 Intermediate Similarity NPC28864
0.7451 Intermediate Similarity NPC78427
0.7451 Intermediate Similarity NPC38471
0.7451 Intermediate Similarity NPC20479
0.7451 Intermediate Similarity NPC38296
0.7451 Intermediate Similarity NPC98837
0.7451 Intermediate Similarity NPC16911
0.7431 Intermediate Similarity NPC473352
0.7431 Intermediate Similarity NPC473397
0.7431 Intermediate Similarity NPC474927
0.7429 Intermediate Similarity NPC474558
0.7429 Intermediate Similarity NPC100955
0.7429 Intermediate Similarity NPC223741
0.7429 Intermediate Similarity NPC121566
0.7426 Intermediate Similarity NPC13949
0.7419 Intermediate Similarity NPC475951
0.7407 Intermediate Similarity NPC42776
0.7404 Intermediate Similarity NPC214946
0.7404 Intermediate Similarity NPC246736
0.7404 Intermediate Similarity NPC76866
0.7404 Intermediate Similarity NPC304832
0.7404 Intermediate Similarity NPC286519
0.7404 Intermediate Similarity NPC88203
0.7404 Intermediate Similarity NPC148628
0.74 Intermediate Similarity NPC472223
0.74 Intermediate Similarity NPC472224
0.7396 Intermediate Similarity NPC471368
0.7383 Intermediate Similarity NPC89860
0.7383 Intermediate Similarity NPC61411
0.7383 Intermediate Similarity NPC55973
0.7383 Intermediate Similarity NPC189663
0.7379 Intermediate Similarity NPC293866
0.7379 Intermediate Similarity NPC108371
0.7374 Intermediate Similarity NPC65513
0.7374 Intermediate Similarity NPC218301
0.7368 Intermediate Similarity NPC471367
0.7364 Intermediate Similarity NPC471252
0.7363 Intermediate Similarity NPC475932
0.7363 Intermediate Similarity NPC471035
0.7363 Intermediate Similarity NPC212661
0.7358 Intermediate Similarity NPC63023
0.7358 Intermediate Similarity NPC138908

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC41649 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
0.7245 Intermediate Similarity NPD6672 Approved
0.7245 Intermediate Similarity NPD5737 Approved
0.7196 Intermediate Similarity NPD6008 Approved
0.7155 Intermediate Similarity NPD6370 Approved
0.7143 Intermediate Similarity NPD7736 Approved
0.713 Intermediate Similarity NPD6412 Phase 2
0.7071 Intermediate Similarity NPD6903 Approved
0.7064 Intermediate Similarity NPD6686 Approved
0.7059 Intermediate Similarity NPD8293 Discontinued
0.7041 Intermediate Similarity NPD7146 Approved
0.7041 Intermediate Similarity NPD7521 Approved
0.7041 Intermediate Similarity NPD7334 Approved
0.7041 Intermediate Similarity NPD6684 Approved
0.7041 Intermediate Similarity NPD5330 Approved
0.7041 Intermediate Similarity NPD6409 Approved
0.7034 Intermediate Similarity NPD7492 Approved
0.699 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6983 Remote Similarity NPD6054 Approved
0.6975 Remote Similarity NPD6616 Approved
0.6961 Remote Similarity NPD6399 Phase 3
0.6923 Remote Similarity NPD6016 Approved
0.6923 Remote Similarity NPD6015 Approved
0.6917 Remote Similarity NPD7078 Approved
0.6903 Remote Similarity NPD8133 Approved
0.69 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6864 Remote Similarity NPD5988 Approved
0.6863 Remote Similarity NPD8035 Phase 2
0.6863 Remote Similarity NPD8034 Phase 2
0.6838 Remote Similarity NPD6059 Approved
0.6832 Remote Similarity NPD6673 Approved
0.6832 Remote Similarity NPD6904 Approved
0.6832 Remote Similarity NPD6080 Approved
0.6814 Remote Similarity NPD6882 Approved
0.6804 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6803 Remote Similarity NPD7319 Approved
0.68 Remote Similarity NPD3573 Approved
0.6765 Remote Similarity NPD5207 Approved
0.6735 Remote Similarity NPD4788 Approved
0.6733 Remote Similarity NPD5208 Approved
0.6731 Remote Similarity NPD6001 Approved
0.6724 Remote Similarity NPD6009 Approved
0.67 Remote Similarity NPD6098 Approved
0.6699 Remote Similarity NPD5693 Phase 1
0.6698 Remote Similarity NPD6083 Phase 2
0.6698 Remote Similarity NPD6084 Phase 2
0.6694 Remote Similarity NPD7507 Approved
0.6667 Remote Similarity NPD5697 Approved
0.6667 Remote Similarity NPD5695 Phase 3
0.6667 Remote Similarity NPD8328 Phase 3
0.6636 Remote Similarity NPD5696 Approved
0.6607 Remote Similarity NPD6011 Approved
0.6607 Remote Similarity NPD7320 Approved
0.6607 Remote Similarity NPD6899 Approved
0.6607 Remote Similarity NPD6881 Approved
0.6602 Remote Similarity NPD5692 Phase 3
0.66 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6596 Remote Similarity NPD3702 Approved
0.6585 Remote Similarity NPD8337 Approved
0.6585 Remote Similarity NPD8336 Approved
0.6577 Remote Similarity NPD5739 Approved
0.6577 Remote Similarity NPD7128 Approved
0.6577 Remote Similarity NPD6675 Approved
0.6577 Remote Similarity NPD6402 Approved
0.6571 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6571 Remote Similarity NPD7900 Approved
0.6555 Remote Similarity NPD6319 Approved
0.6549 Remote Similarity NPD6014 Approved
0.6549 Remote Similarity NPD6012 Approved
0.6549 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6549 Remote Similarity NPD6013 Approved
0.6538 Remote Similarity NPD5694 Approved
0.6538 Remote Similarity NPD6050 Approved
0.6531 Remote Similarity NPD1779 Approved
0.6531 Remote Similarity NPD1780 Approved
0.6518 Remote Similarity NPD5701 Approved
0.6491 Remote Similarity NPD7102 Approved
0.6491 Remote Similarity NPD7290 Approved
0.6491 Remote Similarity NPD6883 Approved
0.6486 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6466 Remote Similarity NPD4632 Approved
0.6452 Remote Similarity NPD6033 Approved
0.6452 Remote Similarity NPD5777 Approved
0.6441 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6435 Remote Similarity NPD6869 Approved
0.6435 Remote Similarity NPD8130 Phase 1
0.6435 Remote Similarity NPD6617 Approved
0.6435 Remote Similarity NPD6650 Approved
0.6435 Remote Similarity NPD6649 Approved
0.6435 Remote Similarity NPD6847 Approved
0.6415 Remote Similarity NPD7748 Approved
0.6404 Remote Similarity NPD6373 Approved
0.6404 Remote Similarity NPD6372 Approved
0.6396 Remote Similarity NPD6052 Approved
0.6393 Remote Similarity NPD6067 Discontinued
0.6389 Remote Similarity NPD7902 Approved
0.6381 Remote Similarity NPD5284 Approved
0.6381 Remote Similarity NPD6079 Approved
0.6381 Remote Similarity NPD5281 Approved
0.6379 Remote Similarity NPD8297 Approved
0.6373 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6349 Remote Similarity NPD5956 Approved
0.6346 Remote Similarity NPD5328 Approved
0.6346 Remote Similarity NPD4753 Phase 2
0.6337 Remote Similarity NPD3133 Approved
0.6337 Remote Similarity NPD3666 Approved
0.6337 Remote Similarity NPD4786 Approved
0.6337 Remote Similarity NPD3668 Phase 3
0.6337 Remote Similarity NPD3665 Phase 1
0.633 Remote Similarity NPD7638 Approved
0.6316 Remote Similarity NPD5345 Clinical (unspecified phase)
0.63 Remote Similarity NPD4221 Approved
0.63 Remote Similarity NPD4223 Phase 3
0.63 Remote Similarity NPD3667 Approved
0.6296 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6296 Remote Similarity NPD5222 Approved
0.6296 Remote Similarity NPD5221 Approved
0.6293 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6275 Remote Similarity NPD1694 Approved
0.6273 Remote Similarity NPD5286 Approved
0.6273 Remote Similarity NPD5285 Approved
0.6273 Remote Similarity NPD7640 Approved
0.6273 Remote Similarity NPD4696 Approved
0.6273 Remote Similarity NPD7639 Approved
0.6264 Remote Similarity NPD4224 Phase 2
0.6262 Remote Similarity NPD5282 Discontinued
0.625 Remote Similarity NPD7328 Approved
0.625 Remote Similarity NPD7327 Approved
0.6239 Remote Similarity NPD5173 Approved
0.6239 Remote Similarity NPD4755 Approved
0.623 Remote Similarity NPD6291 Clinical (unspecified phase)
0.623 Remote Similarity NPD5983 Phase 2
0.6226 Remote Similarity NPD7515 Phase 2
0.6226 Remote Similarity NPD6411 Approved
0.6218 Remote Similarity NPD6274 Approved
0.6216 Remote Similarity NPD5223 Approved
0.6214 Remote Similarity NPD3618 Phase 1
0.6207 Remote Similarity NPD4634 Approved
0.6204 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6204 Remote Similarity NPD5210 Approved
0.6204 Remote Similarity NPD4629 Approved
0.6204 Remote Similarity NPD5654 Approved
0.6198 Remote Similarity NPD7516 Approved
0.6176 Remote Similarity NPD4197 Approved
0.617 Remote Similarity NPD4691 Approved
0.617 Remote Similarity NPD4747 Approved
0.6168 Remote Similarity NPD4202 Approved
0.6167 Remote Similarity NPD6317 Approved
0.6167 Remote Similarity NPD7115 Discovery
0.6161 Remote Similarity NPD5226 Approved
0.6161 Remote Similarity NPD4633 Approved
0.6161 Remote Similarity NPD5225 Approved
0.6161 Remote Similarity NPD5211 Phase 2
0.6161 Remote Similarity NPD5224 Approved
0.6148 Remote Similarity NPD8294 Approved
0.6148 Remote Similarity NPD8377 Approved
0.6147 Remote Similarity NPD7732 Phase 3
0.6147 Remote Similarity NPD4697 Phase 3
0.6129 Remote Similarity NPD7122 Discontinued
0.6129 Remote Similarity NPD7604 Phase 2
0.6126 Remote Similarity NPD4700 Approved
0.6124 Remote Similarity NPD8338 Approved
0.6122 Remote Similarity NPD6116 Phase 1
0.6117 Remote Similarity NPD5329 Approved
0.6116 Remote Similarity NPD6335 Approved
0.6116 Remote Similarity NPD6314 Approved
0.6116 Remote Similarity NPD6313 Approved
0.6106 Remote Similarity NPD5175 Approved
0.6106 Remote Similarity NPD5174 Approved
0.6105 Remote Similarity NPD6081 Approved
0.61 Remote Similarity NPD4695 Discontinued
0.6098 Remote Similarity NPD8380 Approved
0.6098 Remote Similarity NPD8379 Approved
0.6098 Remote Similarity NPD8296 Approved
0.6098 Remote Similarity NPD8378 Approved
0.6098 Remote Similarity NPD7503 Approved
0.6098 Remote Similarity NPD8033 Approved
0.6098 Remote Similarity NPD8335 Approved
0.6091 Remote Similarity NPD5959 Approved
0.6087 Remote Similarity NPD6614 Approved
0.6083 Remote Similarity NPD6868 Approved
0.6066 Remote Similarity NPD7100 Approved
0.6066 Remote Similarity NPD7101 Approved
0.6064 Remote Similarity NPD4137 Phase 3
0.6061 Remote Similarity NPD6118 Approved
0.6061 Remote Similarity NPD6115 Approved
0.6061 Remote Similarity NPD3617 Approved
0.6061 Remote Similarity NPD6697 Approved
0.6061 Remote Similarity NPD6114 Approved
0.6058 Remote Similarity NPD5279 Phase 3
0.6058 Remote Similarity NPD4690 Approved
0.6058 Remote Similarity NPD4688 Approved
0.6058 Remote Similarity NPD5690 Phase 2
0.6058 Remote Similarity NPD4689 Approved
0.6058 Remote Similarity NPD4693 Phase 3
0.6058 Remote Similarity NPD5205 Approved
0.6058 Remote Similarity NPD4138 Approved
0.6053 Remote Similarity NPD5141 Approved
0.6038 Remote Similarity NPD6051 Approved
0.6038 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6038 Remote Similarity NPD6101 Approved

Structure

External Identifiers

PubChem CID   10089928
ChEMBL   CHEMBL513646
ZINC  

Physicochemical Properties

Molecular Weight:  360.19
ALogP:  -0.163
MLogP:  3.22
XLogP:  2.775
# Rotatable Bonds:  3
Polar Surface Area:  61.83
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  5
# 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