Natural Product: NPC244247

Natural Product ID:  NPC244247
Common Name:   Sculponeatin J
IUPAC Name:  
Synonyms:   Sculponeatin J
Molecular Formula:   C20H24O5
Standard InCHIKey:  VGHUWBCJSRMGIQ-MORZHRHFSA-N
Standard InCHI:  InChI=1S/C20H24O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)24-9-20(12)13-5-6-18(2)8-23-16(25-13)14(18)20/h11-14,16H,1,3-9H2,2H3/t11-,12-,13?,14-,16?,18+,19+,20-/m1/s1
Canonical SMILES:  C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)C(=O)OC[C@@]13C2CC[C@@]3([C@H]1C(O2)OC3)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 = 0.83 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 NPC244247 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
0.9505 High Similarity NPC49730
0.9505 High Similarity NPC98069
0.9208 High Similarity NPC61071
0.9208 High Similarity NPC96333
0.9208 High Similarity NPC88833
0.92 High Similarity NPC101842
0.9109 High Similarity NPC103172
0.9109 High Similarity NPC164600
0.9062 High Similarity NPC41649
0.8762 High Similarity NPC98633
0.875 High Similarity NPC232133
0.8667 High Similarity NPC469983
0.8614 High Similarity NPC267921
0.86 High Similarity NPC96839
0.8558 High Similarity NPC285927
0.8544 High Similarity NPC139347
0.8529 High Similarity NPC236585
0.8519 High Similarity NPC285086
0.8515 High Similarity NPC474793
0.8505 High Similarity NPC329953
0.8491 Intermediate Similarity NPC471250
0.8469 Intermediate Similarity NPC470230
0.8396 Intermediate Similarity NPC469733
0.8396 Intermediate Similarity NPC469729
0.8381 Intermediate Similarity NPC12823
0.8365 Intermediate Similarity NPC96217
0.835 Intermediate Similarity NPC14634
0.835 Intermediate Similarity NPC148279
0.8333 Intermediate Similarity NPC471251
0.8318 Intermediate Similarity NPC469744
0.8302 Intermediate Similarity NPC469746
0.83 Intermediate Similarity NPC475118
0.8286 Intermediate Similarity NPC13149
0.8286 Intermediate Similarity NPC202793
0.8265 Intermediate Similarity NPC471043
0.8241 Intermediate Similarity NPC255655
0.8241 Intermediate Similarity NPC130302
0.8241 Intermediate Similarity NPC124053
0.8224 Intermediate Similarity NPC63841
0.8224 Intermediate Similarity NPC471094
0.8224 Intermediate Similarity NPC469984
0.8224 Intermediate Similarity NPC473410
0.8218 Intermediate Similarity NPC470229
0.8218 Intermediate Similarity NPC470232
0.8198 Intermediate Similarity NPC229752
0.8198 Intermediate Similarity NPC88945
0.8182 Intermediate Similarity NPC132668
0.8173 Intermediate Similarity NPC46848
0.8165 Intermediate Similarity NPC63244
0.8165 Intermediate Similarity NPC122339
0.8155 Intermediate Similarity NPC26270
0.8155 Intermediate Similarity NPC471038
0.8148 Intermediate Similarity NPC274827
0.8137 Intermediate Similarity NPC329910
0.8137 Intermediate Similarity NPC193785
0.8131 Intermediate Similarity NPC471474
0.8131 Intermediate Similarity NPC186054
0.8125 Intermediate Similarity NPC473304
0.8125 Intermediate Similarity NPC78836
0.8119 Intermediate Similarity NPC470385
0.8119 Intermediate Similarity NPC470386
0.81 Intermediate Similarity NPC476934
0.8095 Intermediate Similarity NPC309388
0.8095 Intermediate Similarity NPC275990
0.8095 Intermediate Similarity NPC475803
0.8091 Intermediate Similarity NPC473303
0.8091 Intermediate Similarity NPC471245
0.8091 Intermediate Similarity NPC471244
0.8073 Intermediate Similarity NPC473324
0.8073 Intermediate Similarity NPC85391
0.8073 Intermediate Similarity NPC137104
0.8073 Intermediate Similarity NPC471093
0.8073 Intermediate Similarity NPC471476
0.8073 Intermediate Similarity NPC320383
0.8073 Intermediate Similarity NPC474786
0.8058 Intermediate Similarity NPC469810
0.8037 Intermediate Similarity NPC307660
0.8037 Intermediate Similarity NPC130511
0.8037 Intermediate Similarity NPC4115
0.8037 Intermediate Similarity NPC56656
0.8019 Intermediate Similarity NPC87927
0.8018 Intermediate Similarity NPC73986
0.8018 Intermediate Similarity NPC94141
0.8 Intermediate Similarity NPC289148
0.8 Intermediate Similarity NPC163963
0.8 Intermediate Similarity NPC52899
0.8 Intermediate Similarity NPC213320
0.8 Intermediate Similarity NPC29505
0.8 Intermediate Similarity NPC39683
0.8 Intermediate Similarity NPC471790
0.8 Intermediate Similarity NPC272242
0.7982 Intermediate Similarity NPC102741
0.7982 Intermediate Similarity NPC131903
0.7981 Intermediate Similarity NPC38471
0.7981 Intermediate Similarity NPC98837
0.7981 Intermediate Similarity NPC89099
0.7981 Intermediate Similarity NPC162459
0.7981 Intermediate Similarity NPC28864
0.7981 Intermediate Similarity NPC20479
0.7981 Intermediate Similarity NPC38296
0.7961 Intermediate Similarity NPC29410
0.7961 Intermediate Similarity NPC200054
0.7961 Intermediate Similarity NPC470387
0.7946 Intermediate Similarity NPC17165
0.7944 Intermediate Similarity NPC474558
0.7941 Intermediate Similarity NPC47853
0.7938 Intermediate Similarity NPC101138
0.7938 Intermediate Similarity NPC82492
0.7938 Intermediate Similarity NPC25802
0.7938 Intermediate Similarity NPC51135
0.7928 Intermediate Similarity NPC473397
0.7928 Intermediate Similarity NPC473352
0.7928 Intermediate Similarity NPC145625
0.7928 Intermediate Similarity NPC157929
0.7928 Intermediate Similarity NPC474927
0.7925 Intermediate Similarity NPC304832
0.7925 Intermediate Similarity NPC246736
0.7925 Intermediate Similarity NPC88203
0.7925 Intermediate Similarity NPC76866
0.7925 Intermediate Similarity NPC148628
0.7925 Intermediate Similarity NPC286519
0.7925 Intermediate Similarity NPC214946
0.7921 Intermediate Similarity NPC211403
0.7921 Intermediate Similarity NPC198242
0.7909 Intermediate Similarity NPC42776
0.7905 Intermediate Similarity NPC287676
0.7905 Intermediate Similarity NPC293866
0.7905 Intermediate Similarity NPC470388
0.789 Intermediate Similarity NPC469845
0.789 Intermediate Similarity NPC189663
0.789 Intermediate Similarity NPC89860
0.789 Intermediate Similarity NPC55973
0.7885 Intermediate Similarity NPC10864
0.7885 Intermediate Similarity NPC253586
0.787 Intermediate Similarity NPC200957
0.787 Intermediate Similarity NPC138908
0.7864 Intermediate Similarity NPC98639
0.7857 Intermediate Similarity NPC471252
0.7857 Intermediate Similarity NPC102619
0.785 Intermediate Similarity NPC216114
0.785 Intermediate Similarity NPC277074
0.785 Intermediate Similarity NPC122811
0.785 Intermediate Similarity NPC209298
0.7838 Intermediate Similarity NPC270586
0.7818 Intermediate Similarity NPC118721
0.7818 Intermediate Similarity NPC252679
0.781 Intermediate Similarity NPC78427
0.781 Intermediate Similarity NPC16911
0.78 Intermediate Similarity NPC56413
0.7798 Intermediate Similarity NPC67745
0.7798 Intermediate Similarity NPC176949
0.7798 Intermediate Similarity NPC201908
0.7798 Intermediate Similarity NPC166993
0.7798 Intermediate Similarity NPC471461
0.7788 Intermediate Similarity NPC13949
0.7788 Intermediate Similarity NPC243354
0.7778 Intermediate Similarity NPC98603
0.7778 Intermediate Similarity NPC84928
0.7778 Intermediate Similarity NPC471042
0.7767 Intermediate Similarity NPC100257
0.7767 Intermediate Similarity NPC224410
0.7757 Intermediate Similarity NPC124544
0.7745 Intermediate Similarity NPC250753
0.7745 Intermediate Similarity NPC474631
0.7736 Intermediate Similarity NPC108371
0.7731 Intermediate Similarity NPC174367
0.7731 Intermediate Similarity NPC47113
0.7727 Intermediate Similarity NPC218123
0.7727 Intermediate Similarity NPC224414
0.7727 Intermediate Similarity NPC231278
0.7727 Intermediate Similarity NPC273155
0.7727 Intermediate Similarity NPC112895
0.7719 Intermediate Similarity NPC243981
0.77 Intermediate Similarity NPC265580
0.7699 Intermediate Similarity NPC194273
0.7699 Intermediate Similarity NPC471248
0.7685 Intermediate Similarity NPC159442
0.7679 Intermediate Similarity NPC471243
0.7679 Intermediate Similarity NPC11035
0.7679 Intermediate Similarity NPC470311
0.767 Intermediate Similarity NPC294263
0.7667 Intermediate Similarity NPC42399
0.7664 Intermediate Similarity NPC252614
0.7658 Intermediate Similarity NPC112457
0.7658 Intermediate Similarity NPC8431
0.7647 Intermediate Similarity NPC475776
0.7642 Intermediate Similarity NPC469986
0.7642 Intermediate Similarity NPC472028
0.7624 Intermediate Similarity NPC221993
0.7615 Intermediate Similarity NPC301787
0.7615 Intermediate Similarity NPC88469
0.7615 Intermediate Similarity NPC476763
0.7615 Intermediate Similarity NPC96268
0.7615 Intermediate Similarity NPC476764
0.7611 Intermediate Similarity NPC470543
0.7611 Intermediate Similarity NPC243572
0.76 Intermediate Similarity NPC471369
0.7596 Intermediate Similarity NPC473434
0.7596 Intermediate Similarity NPC474841
0.7596 Intermediate Similarity NPC471446

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC244247 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
0.7627 Intermediate Similarity NPD6370 Approved
0.7603 Intermediate Similarity NPD7736 Approved
0.7545 Intermediate Similarity NPD6008 Approved
0.7521 Intermediate Similarity NPD8293 Discontinued
0.7521 Intermediate Similarity NPD7078 Approved
0.75 Intermediate Similarity NPD7492 Approved
0.7458 Intermediate Similarity NPD6054 Approved
0.7438 Intermediate Similarity NPD6616 Approved
0.7395 Intermediate Similarity NPD6016 Approved
0.7395 Intermediate Similarity NPD6015 Approved
0.7333 Intermediate Similarity NPD5988 Approved
0.7311 Intermediate Similarity NPD6059 Approved
0.7258 Intermediate Similarity NPD7319 Approved
0.7155 Intermediate Similarity NPD6882 Approved
0.7154 Intermediate Similarity NPD7507 Approved
0.7131 Intermediate Similarity NPD8328 Phase 3
0.7094 Intermediate Similarity NPD8133 Approved
0.7059 Intermediate Similarity NPD6009 Approved
0.7025 Intermediate Similarity NPD6319 Approved
0.7018 Intermediate Similarity NPD5697 Approved
0.7018 Intermediate Similarity NPD6412 Phase 2
0.6957 Remote Similarity NPD6881 Approved
0.6957 Remote Similarity NPD7320 Approved
0.6957 Remote Similarity NPD6686 Approved
0.6957 Remote Similarity NPD6899 Approved
0.693 Remote Similarity NPD7128 Approved
0.693 Remote Similarity NPD6402 Approved
0.693 Remote Similarity NPD6675 Approved
0.693 Remote Similarity NPD5739 Approved
0.6917 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6916 Remote Similarity NPD8034 Phase 2
0.6916 Remote Similarity NPD8035 Phase 2
0.6897 Remote Similarity NPD6014 Approved
0.6897 Remote Similarity NPD6012 Approved
0.6897 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6897 Remote Similarity NPD6013 Approved
0.687 Remote Similarity NPD5701 Approved
0.6857 Remote Similarity NPD3573 Approved
0.6842 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6838 Remote Similarity NPD7290 Approved
0.6838 Remote Similarity NPD6883 Approved
0.6838 Remote Similarity NPD7102 Approved
0.681 Remote Similarity NPD6011 Approved
0.681 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6807 Remote Similarity NPD4632 Approved
0.678 Remote Similarity NPD6847 Approved
0.678 Remote Similarity NPD6650 Approved
0.678 Remote Similarity NPD6869 Approved
0.678 Remote Similarity NPD6649 Approved
0.678 Remote Similarity NPD8130 Phase 1
0.678 Remote Similarity NPD6617 Approved
0.6772 Remote Similarity NPD6033 Approved
0.6752 Remote Similarity NPD6373 Approved
0.6752 Remote Similarity NPD6372 Approved
0.6727 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6723 Remote Similarity NPD8297 Approved
0.6697 Remote Similarity NPD6399 Phase 3
0.6695 Remote Similarity NPD4634 Approved
0.6667 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6637 Remote Similarity NPD4696 Approved
0.6637 Remote Similarity NPD5285 Approved
0.6637 Remote Similarity NPD5286 Approved
0.6636 Remote Similarity NPD5737 Approved
0.6636 Remote Similarity NPD7900 Approved
0.6636 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6636 Remote Similarity NPD6903 Approved
0.6636 Remote Similarity NPD6672 Approved
0.6607 Remote Similarity NPD4755 Approved
0.6606 Remote Similarity NPD6079 Approved
0.6604 Remote Similarity NPD7334 Approved
0.6604 Remote Similarity NPD5330 Approved
0.6604 Remote Similarity NPD7146 Approved
0.6604 Remote Similarity NPD6409 Approved
0.6604 Remote Similarity NPD7521 Approved
0.6604 Remote Similarity NPD6684 Approved
0.6587 Remote Similarity NPD6067 Discontinued
0.6585 Remote Similarity NPD7327 Approved
0.6585 Remote Similarity NPD7328 Approved
0.6574 Remote Similarity NPD5328 Approved
0.656 Remote Similarity NPD5983 Phase 2
0.6557 Remote Similarity NPD6274 Approved
0.6549 Remote Similarity NPD7638 Approved
0.6532 Remote Similarity NPD7516 Approved
0.6522 Remote Similarity NPD5224 Approved
0.6522 Remote Similarity NPD5225 Approved
0.6522 Remote Similarity NPD4633 Approved
0.6522 Remote Similarity NPD5226 Approved
0.6522 Remote Similarity NPD5211 Phase 2
0.6518 Remote Similarity NPD5221 Approved
0.6518 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6518 Remote Similarity NPD5222 Approved
0.6512 Remote Similarity NPD8336 Approved
0.6512 Remote Similarity NPD8337 Approved
0.65 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6491 Remote Similarity NPD7640 Approved
0.6491 Remote Similarity NPD7639 Approved
0.6491 Remote Similarity NPD4700 Approved
0.6486 Remote Similarity NPD6001 Approved
0.6486 Remote Similarity NPD7748 Approved
0.6481 Remote Similarity NPD7513 Clinical (unspecified phase)
0.648 Remote Similarity NPD8377 Approved
0.648 Remote Similarity NPD8294 Approved
0.6466 Remote Similarity NPD5175 Approved
0.6466 Remote Similarity NPD5174 Approved
0.646 Remote Similarity NPD5173 Approved
0.646 Remote Similarity NPD7902 Approved
0.6457 Remote Similarity NPD7604 Phase 2
0.6442 Remote Similarity NPD1780 Approved
0.6442 Remote Similarity NPD1779 Approved
0.6439 Remote Similarity NPD8338 Approved
0.6435 Remote Similarity NPD1700 Approved
0.6435 Remote Similarity NPD5223 Approved
0.6429 Remote Similarity NPD8378 Approved
0.6429 Remote Similarity NPD8296 Approved
0.6429 Remote Similarity NPD8380 Approved
0.6429 Remote Similarity NPD8335 Approved
0.6429 Remote Similarity NPD8379 Approved
0.6429 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6429 Remote Similarity NPD8033 Approved
0.641 Remote Similarity NPD5141 Approved
0.64 Remote Similarity NPD7101 Approved
0.64 Remote Similarity NPD7100 Approved
0.6372 Remote Similarity NPD4697 Phase 3
0.6371 Remote Similarity NPD6317 Approved
0.6371 Remote Similarity NPD7115 Discovery
0.6357 Remote Similarity NPD6336 Discontinued
0.632 Remote Similarity NPD6335 Approved
0.632 Remote Similarity NPD6313 Approved
0.632 Remote Similarity NPD6314 Approved
0.6316 Remote Similarity NPD6083 Phase 2
0.6316 Remote Similarity NPD6084 Phase 2
0.6311 Remote Similarity NPD6697 Approved
0.6311 Remote Similarity NPD6115 Approved
0.6311 Remote Similarity NPD6118 Approved
0.6311 Remote Similarity NPD6114 Approved
0.6306 Remote Similarity NPD6411 Approved
0.6306 Remote Similarity NPD7515 Phase 2
0.6303 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6299 Remote Similarity NPD8515 Approved
0.6299 Remote Similarity NPD8513 Phase 3
0.6299 Remote Similarity NPD7503 Approved
0.6299 Remote Similarity NPD8516 Approved
0.6299 Remote Similarity NPD8517 Approved
0.6296 Remote Similarity NPD3618 Phase 1
0.629 Remote Similarity NPD6868 Approved
0.6288 Remote Similarity NPD5956 Approved
0.6283 Remote Similarity NPD5695 Phase 3
0.6273 Remote Similarity NPD6080 Approved
0.6273 Remote Similarity NPD6904 Approved
0.6273 Remote Similarity NPD6673 Approved
0.6261 Remote Similarity NPD5696 Approved
0.6261 Remote Similarity NPD4225 Approved
0.625 Remote Similarity NPD4202 Approved
0.625 Remote Similarity NPD4730 Approved
0.625 Remote Similarity NPD4729 Approved
0.625 Remote Similarity NPD5128 Approved
0.6226 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6218 Remote Similarity NPD4768 Approved
0.6218 Remote Similarity NPD4767 Approved
0.6216 Remote Similarity NPD5207 Approved
0.6214 Remote Similarity NPD6116 Phase 1
0.6204 Remote Similarity NPD1694 Approved
0.6204 Remote Similarity NPD6334 Approved
0.6204 Remote Similarity NPD6333 Approved
0.6198 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6195 Remote Similarity NPD5282 Discontinued
0.6186 Remote Similarity NPD4754 Approved
0.6182 Remote Similarity NPD5208 Approved
0.6176 Remote Similarity NPD3703 Phase 2
0.6172 Remote Similarity NPD6908 Approved
0.6172 Remote Similarity NPD6921 Approved
0.6172 Remote Similarity NPD6909 Approved
0.6168 Remote Similarity NPD4788 Approved
0.6161 Remote Similarity NPD5693 Phase 1
0.6148 Remote Similarity NPD5251 Approved
0.6148 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6148 Remote Similarity NPD5247 Approved
0.6148 Remote Similarity NPD5249 Phase 3
0.6148 Remote Similarity NPD5248 Approved
0.6148 Remote Similarity NPD5250 Approved
0.6147 Remote Similarity NPD6098 Approved
0.6147 Remote Similarity NPD3574 Clinical (unspecified phase)
0.614 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6126 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6126 Remote Similarity NPD6101 Approved
0.6117 Remote Similarity NPD6117 Approved
0.6111 Remote Similarity NPD4786 Approved
0.6111 Remote Similarity NPD3668 Phase 3
0.6102 Remote Similarity NPD7632 Discontinued
0.6098 Remote Similarity NPD5216 Approved
0.6098 Remote Similarity NPD5217 Approved
0.6098 Remote Similarity NPD5215 Approved
0.6075 Remote Similarity NPD3667 Approved
0.6071 Remote Similarity NPD5692 Phase 3
0.6061 Remote Similarity NPD229 Approved
0.6048 Remote Similarity NPD6053 Discontinued
0.604 Remote Similarity NPD5777 Approved
0.6038 Remote Similarity NPD6928 Phase 2
0.6019 Remote Similarity NPD3702 Approved
0.6018 Remote Similarity NPD6050 Approved

Structure

External Identifiers

PubChem CID   44566904
ChEMBL   CHEMBL517010
ZINC  

Physicochemical Properties

Molecular Weight:  344.16
ALogP:  -0.3781
MLogP:  3.11
XLogP:  2.033
# Rotatable Bonds:  1
Polar Surface Area:  61.83
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  6
# Heavy Atoms:  25

Download Data

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