Natural Product: NPC94906

Natural Product ID:  NPC94906
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C33H52O5
Standard InCHIKey:  ZQZWWIJULHBFKT-MMTPFLLOSA-N
Standard InCHI:  InChI=1S/C33H52O5/c1-19(2)20(3)9-10-21(4)23-13-14-30(7)24-11-12-25-31(8,28(36)37)26(35)17-27(38-22(5)34)33(25)18-32(24,33)16-15-29(23,30)6/h19,21,23-27,35H,3,9-18H2,1-2,4-8H3,(H,36,37)/t21-,23-,24+,25+,26+,27+,29-,30+,31+,32+,33-/m1/s1
Canonical SMILES:  CC(=O)O[C@H]1C[C@H](O)[C@@]([C@H]2[C@@]31C[C@@]13CC[C@]3([C@@]([C@@H]1CC2)(C)CC[C@@H]3[C@@H](CCC(=C)C(C)C)C)C)(C)C(=O)O
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
NPO30384 Combretum quadrangulare Species Combretaceae Eukaryota PMID[9934464]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified ED50 = 57.65 nM 15974609

  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 NPC94906 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
0.9891 High Similarity NPC472028
0.9787 High Similarity NPC124544
0.9681 High Similarity NPC75941
0.9574 High Similarity NPC37047
0.9574 High Similarity NPC41971
0.9574 High Similarity NPC180733
0.9565 High Similarity NPC288906
0.9565 High Similarity NPC263135
0.9362 High Similarity NPC469810
0.9255 High Similarity NPC234564
0.9072 High Similarity NPC71706
0.9072 High Similarity NPC46848
0.9053 High Similarity NPC329910
0.902 High Similarity NPC270586
0.898 High Similarity NPC271980
0.898 High Similarity NPC304832
0.898 High Similarity NPC286519
0.898 High Similarity NPC76866
0.898 High Similarity NPC148628
0.898 High Similarity NPC275990
0.898 High Similarity NPC246736
0.898 High Similarity NPC214946
0.898 High Similarity NPC88203
0.898 High Similarity NPC193934
0.8958 High Similarity NPC253586
0.8947 High Similarity NPC470232
0.8947 High Similarity NPC470229
0.8947 High Similarity NPC266431
0.8936 High Similarity NPC287118
0.8936 High Similarity NPC471902
0.8936 High Similarity NPC473690
0.8913 High Similarity NPC146937
0.8889 High Similarity NPC312900
0.8889 High Similarity NPC470310
0.8878 High Similarity NPC289148
0.8878 High Similarity NPC52899
0.8878 High Similarity NPC163963
0.8866 High Similarity NPC20479
0.8866 High Similarity NPC38296
0.8866 High Similarity NPC38471
0.8866 High Similarity NPC119036
0.8866 High Similarity NPC98837
0.8866 High Similarity NPC474793
0.8866 High Similarity NPC28864
0.8866 High Similarity NPC471038
0.8866 High Similarity NPC162459
0.8854 High Similarity NPC327788
0.8842 High Similarity NPC475118
0.8842 High Similarity NPC470385
0.8842 High Similarity NPC470386
0.8842 High Similarity NPC47853
0.883 High Similarity NPC471901
0.883 High Similarity NPC475416
0.8776 High Similarity NPC108371
0.8776 High Similarity NPC293866
0.8776 High Similarity NPC287676
0.8763 High Similarity NPC190080
0.8763 High Similarity NPC111187
0.8725 High Similarity NPC163216
0.8725 High Similarity NPC211224
0.8713 High Similarity NPC37600
0.8713 High Similarity NPC295366
0.8713 High Similarity NPC200957
0.8713 High Similarity NPC265127
0.8713 High Similarity NPC138908
0.87 High Similarity NPC87927
0.8696 High Similarity NPC302111
0.8687 High Similarity NPC121218
0.8687 High Similarity NPC236585
0.8687 High Similarity NPC253886
0.8673 High Similarity NPC16911
0.8673 High Similarity NPC78427
0.8673 High Similarity NPC89099
0.866 High Similarity NPC200054
0.866 High Similarity NPC29410
0.866 High Similarity NPC470387
0.8654 High Similarity NPC470281
0.8641 High Similarity NPC257082
0.8641 High Similarity NPC285298
0.8632 High Similarity NPC470230
0.8632 High Similarity NPC198242
0.8632 High Similarity NPC211403
0.8627 High Similarity NPC176949
0.8627 High Similarity NPC201908
0.8627 High Similarity NPC166993
0.8627 High Similarity NPC263729
0.8617 High Similarity NPC213832
0.8617 High Similarity NPC57954
0.8614 High Similarity NPC98603
0.8614 High Similarity NPC201763
0.8614 High Similarity NPC84928
0.86 High Similarity NPC170615
0.8571 High Similarity NPC10864
0.8557 High Similarity NPC98639
0.8557 High Similarity NPC279974
0.8557 High Similarity NPC205173
0.8544 High Similarity NPC112895
0.8544 High Similarity NPC218123
0.8544 High Similarity NPC231278
0.8544 High Similarity NPC273155
0.8542 High Similarity NPC244356
0.8542 High Similarity NPC294263
0.8542 High Similarity NPC224060
0.8526 High Similarity NPC10274
0.8515 High Similarity NPC216114
0.8515 High Similarity NPC277074
0.8515 High Similarity NPC122811
0.8515 High Similarity NPC209298
0.8515 High Similarity NPC469985
0.8515 High Similarity NPC139347
0.8511 High Similarity NPC471900
0.8511 High Similarity NPC4309
0.85 High Similarity NPC471790
0.85 High Similarity NPC289670
0.85 High Similarity NPC295276
0.8478 Intermediate Similarity NPC299963
0.8469 Intermediate Similarity NPC13949
0.8454 Intermediate Similarity NPC469982
0.8438 Intermediate Similarity NPC250753
0.8431 Intermediate Similarity NPC301787
0.8431 Intermediate Similarity NPC47281
0.8421 Intermediate Similarity NPC471043
0.8421 Intermediate Similarity NPC24705
0.8421 Intermediate Similarity NPC56962
0.8416 Intermediate Similarity NPC473788
0.8416 Intermediate Similarity NPC475558
0.8404 Intermediate Similarity NPC269360
0.8404 Intermediate Similarity NPC134197
0.8404 Intermediate Similarity NPC33768
0.8404 Intermediate Similarity NPC264005
0.84 Intermediate Similarity NPC470388
0.8396 Intermediate Similarity NPC476964
0.8384 Intermediate Similarity NPC170978
0.837 Intermediate Similarity NPC471037
0.8367 Intermediate Similarity NPC210214
0.8351 Intermediate Similarity NPC477855
0.835 Intermediate Similarity NPC222833
0.835 Intermediate Similarity NPC28791
0.835 Intermediate Similarity NPC50535
0.835 Intermediate Similarity NPC278628
0.835 Intermediate Similarity NPC4115
0.835 Intermediate Similarity NPC231530
0.8333 Intermediate Similarity NPC169933
0.8333 Intermediate Similarity NPC222153
0.8333 Intermediate Similarity NPC96217
0.8318 Intermediate Similarity NPC73986
0.8317 Intermediate Similarity NPC252614
0.8317 Intermediate Similarity NPC39683
0.8317 Intermediate Similarity NPC148279
0.8302 Intermediate Similarity NPC470311
0.8302 Intermediate Similarity NPC94650
0.83 Intermediate Similarity NPC102426
0.83 Intermediate Similarity NPC300179
0.8298 Intermediate Similarity NPC12774
0.8298 Intermediate Similarity NPC2783
0.8283 Intermediate Similarity NPC120708
0.828 Intermediate Similarity NPC471044
0.828 Intermediate Similarity NPC473336
0.828 Intermediate Similarity NPC319909
0.8269 Intermediate Similarity NPC61071
0.8269 Intermediate Similarity NPC251824
0.8269 Intermediate Similarity NPC86852
0.8265 Intermediate Similarity NPC215271
0.8265 Intermediate Similarity NPC153775
0.8265 Intermediate Similarity NPC29247
0.8265 Intermediate Similarity NPC129004
0.8265 Intermediate Similarity NPC289539
0.8265 Intermediate Similarity NPC292374
0.8265 Intermediate Similarity NPC261333
0.8265 Intermediate Similarity NPC111524
0.8265 Intermediate Similarity NPC303863
0.8265 Intermediate Similarity NPC104371
0.8265 Intermediate Similarity NPC91772
0.8265 Intermediate Similarity NPC101233
0.8265 Intermediate Similarity NPC277399
0.8261 Intermediate Similarity NPC472504
0.8252 Intermediate Similarity NPC474558
0.8252 Intermediate Similarity NPC202793
0.8252 Intermediate Similarity NPC310586
0.8247 Intermediate Similarity NPC160506
0.8247 Intermediate Similarity NPC219516
0.8235 Intermediate Similarity NPC15396
0.8235 Intermediate Similarity NPC475803
0.8235 Intermediate Similarity NPC309388
0.8218 Intermediate Similarity NPC267921
0.8218 Intermediate Similarity NPC293890
0.8211 Intermediate Similarity NPC57469
0.8211 Intermediate Similarity NPC259009
0.82 Intermediate Similarity NPC476878
0.82 Intermediate Similarity NPC476879
0.8191 Intermediate Similarity NPC98270
0.8191 Intermediate Similarity NPC473350
0.8191 Intermediate Similarity NPC264317
0.8191 Intermediate Similarity NPC294438
0.819 Intermediate Similarity NPC94529
0.819 Intermediate Similarity NPC63841
0.8182 Intermediate Similarity NPC62407
0.8182 Intermediate Similarity NPC287354
0.8173 Intermediate Similarity NPC285927
0.8165 Intermediate Similarity NPC469794

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC94906 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
0.8247 Intermediate Similarity NPD8034 Phase 2
0.8247 Intermediate Similarity NPD8035 Phase 2
0.8191 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7826 Intermediate Similarity NPD6114 Approved
0.7826 Intermediate Similarity NPD6697 Approved
0.7826 Intermediate Similarity NPD6118 Approved
0.7826 Intermediate Similarity NPD6115 Approved
0.7767 Intermediate Similarity NPD7638 Approved
0.7692 Intermediate Similarity NPD7639 Approved
0.7692 Intermediate Similarity NPD7640 Approved
0.7664 Intermediate Similarity NPD6402 Approved
0.7664 Intermediate Similarity NPD7128 Approved
0.7664 Intermediate Similarity NPD6675 Approved
0.7664 Intermediate Similarity NPD5739 Approved
0.7609 Intermediate Similarity NPD6117 Approved
0.7527 Intermediate Similarity NPD6116 Phase 1
0.7523 Intermediate Similarity NPD6899 Approved
0.7523 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7523 Intermediate Similarity NPD6881 Approved
0.7523 Intermediate Similarity NPD7320 Approved
0.75 Intermediate Similarity NPD5328 Approved
0.7477 Intermediate Similarity NPD8130 Phase 1
0.7455 Intermediate Similarity NPD6373 Approved
0.7455 Intermediate Similarity NPD6372 Approved
0.7451 Intermediate Similarity NPD6399 Phase 3
0.7431 Intermediate Similarity NPD5701 Approved
0.7431 Intermediate Similarity NPD5697 Approved
0.7417 Intermediate Similarity NPD7736 Approved
0.7414 Intermediate Similarity NPD6319 Approved
0.7411 Intermediate Similarity NPD8297 Approved
0.7391 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7387 Intermediate Similarity NPD7290 Approved
0.7387 Intermediate Similarity NPD6883 Approved
0.7387 Intermediate Similarity NPD7102 Approved
0.7379 Intermediate Similarity NPD7748 Approved
0.7355 Intermediate Similarity NPD7319 Approved
0.7353 Intermediate Similarity NPD6079 Approved
0.7345 Intermediate Similarity NPD8133 Approved
0.7339 Intermediate Similarity NPD6008 Approved
0.7333 Intermediate Similarity NPD8293 Discontinued
0.7321 Intermediate Similarity NPD6650 Approved
0.7321 Intermediate Similarity NPD6617 Approved
0.7321 Intermediate Similarity NPD6869 Approved
0.7321 Intermediate Similarity NPD6847 Approved
0.7321 Intermediate Similarity NPD6649 Approved
0.7312 Intermediate Similarity NPD3703 Phase 2
0.7311 Intermediate Similarity NPD7492 Approved
0.7297 Intermediate Similarity NPD6013 Approved
0.7297 Intermediate Similarity NPD6014 Approved
0.7297 Intermediate Similarity NPD6012 Approved
0.7265 Intermediate Similarity NPD6054 Approved
0.7265 Intermediate Similarity NPD6059 Approved
0.7257 Intermediate Similarity NPD6882 Approved
0.725 Intermediate Similarity NPD6616 Approved
0.7227 Intermediate Similarity NPD7604 Phase 2
0.7222 Intermediate Similarity NPD7632 Discontinued
0.7207 Intermediate Similarity NPD6011 Approved
0.7193 Intermediate Similarity NPD4632 Approved
0.719 Intermediate Similarity NPD7078 Approved
0.7184 Intermediate Similarity NPD6411 Approved
0.7184 Intermediate Similarity NPD7637 Suspended
0.7184 Intermediate Similarity NPD7515 Phase 2
0.7172 Intermediate Similarity NPD4786 Approved
0.717 Intermediate Similarity NPD4755 Approved
0.717 Intermediate Similarity NPD6083 Phase 2
0.717 Intermediate Similarity NPD7902 Approved
0.717 Intermediate Similarity NPD6084 Phase 2
0.7168 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7155 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7155 Intermediate Similarity NPD7115 Discovery
0.7143 Intermediate Similarity NPD6370 Approved
0.7107 Intermediate Similarity NPD7507 Approved
0.7083 Intermediate Similarity NPD8328 Phase 3
0.708 Intermediate Similarity NPD4634 Approved
0.7075 Intermediate Similarity NPD5221 Approved
0.7075 Intermediate Similarity NPD4697 Phase 3
0.7075 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD5222 Approved
0.7071 Intermediate Similarity NPD4788 Approved
0.7059 Intermediate Similarity NPD6015 Approved
0.7059 Intermediate Similarity NPD6016 Approved
0.7037 Intermediate Similarity NPD4700 Approved
0.7037 Intermediate Similarity NPD5286 Approved
0.7037 Intermediate Similarity NPD4696 Approved
0.7037 Intermediate Similarity NPD5285 Approved
0.703 Intermediate Similarity NPD3618 Phase 1
0.7009 Intermediate Similarity NPD6009 Approved
0.7009 Intermediate Similarity NPD5173 Approved
0.7 Intermediate Similarity NPD5988 Approved
0.6991 Remote Similarity NPD4061 Clinical (unspecified phase)
0.699 Remote Similarity NPD5764 Clinical (unspecified phase)
0.699 Remote Similarity NPD6101 Approved
0.6989 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6989 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6981 Remote Similarity NPD6356 Clinical (unspecified phase)
0.697 Remote Similarity NPD3667 Approved
0.6952 Remote Similarity NPD5779 Approved
0.6952 Remote Similarity NPD5778 Approved
0.6939 Remote Similarity NPD7525 Registered
0.6923 Remote Similarity NPD6868 Approved
0.6923 Remote Similarity NPD6274 Approved
0.6917 Remote Similarity NPD5983 Phase 2
0.6909 Remote Similarity NPD5225 Approved
0.6909 Remote Similarity NPD4633 Approved
0.6909 Remote Similarity NPD5211 Phase 2
0.6909 Remote Similarity NPD5224 Approved
0.6909 Remote Similarity NPD5226 Approved
0.6893 Remote Similarity NPD6672 Approved
0.6893 Remote Similarity NPD5737 Approved
0.6893 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6891 Remote Similarity NPD7100 Approved
0.6891 Remote Similarity NPD7101 Approved
0.6887 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6887 Remote Similarity NPD7900 Approved
0.6863 Remote Similarity NPD7146 Approved
0.6863 Remote Similarity NPD7334 Approved
0.6863 Remote Similarity NPD6409 Approved
0.6863 Remote Similarity NPD5330 Approved
0.6863 Remote Similarity NPD7521 Approved
0.6863 Remote Similarity NPD6684 Approved
0.6847 Remote Similarity NPD5174 Approved
0.6847 Remote Similarity NPD5175 Approved
0.6842 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6829 Remote Similarity NPD6336 Discontinued
0.6822 Remote Similarity NPD5695 Phase 3
0.6818 Remote Similarity NPD5223 Approved
0.6818 Remote Similarity NPD1700 Approved
0.6814 Remote Similarity NPD6412 Phase 2
0.6807 Remote Similarity NPD6335 Approved
0.6792 Remote Similarity NPD4202 Approved
0.6789 Remote Similarity NPD5696 Approved
0.6786 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6786 Remote Similarity NPD5141 Approved
0.6783 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6777 Remote Similarity NPD6908 Approved
0.6777 Remote Similarity NPD6921 Approved
0.6777 Remote Similarity NPD6909 Approved
0.6774 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6774 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6771 Remote Similarity NPD3702 Approved
0.6731 Remote Similarity NPD6903 Approved
0.6726 Remote Similarity NPD4767 Approved
0.6726 Remote Similarity NPD4768 Approved
0.6723 Remote Similarity NPD6317 Approved
0.672 Remote Similarity NPD6033 Approved
0.6696 Remote Similarity NPD4754 Approved
0.6667 Remote Similarity NPD4753 Phase 2
0.6667 Remote Similarity NPD3133 Approved
0.6667 Remote Similarity NPD7327 Approved
0.6667 Remote Similarity NPD6053 Discontinued
0.6667 Remote Similarity NPD6314 Approved
0.6667 Remote Similarity NPD6313 Approved
0.6667 Remote Similarity NPD3665 Phase 1
0.6667 Remote Similarity NPD3666 Approved
0.6667 Remote Similarity NPD7328 Approved
0.6639 Remote Similarity NPD8335 Approved
0.6639 Remote Similarity NPD8380 Approved
0.6639 Remote Similarity NPD8379 Approved
0.6639 Remote Similarity NPD8378 Approved
0.6639 Remote Similarity NPD8296 Approved
0.6636 Remote Similarity NPD4225 Approved
0.6632 Remote Similarity NPD5777 Approved
0.6632 Remote Similarity NPD6081 Approved
0.6612 Remote Similarity NPD7516 Approved
0.6609 Remote Similarity NPD4730 Approved
0.6609 Remote Similarity NPD4729 Approved
0.6609 Remote Similarity NPD6686 Approved
0.6609 Remote Similarity NPD5128 Approved
0.6577 Remote Similarity NPD8418 Phase 2
0.6574 Remote Similarity NPD6001 Approved
0.6569 Remote Similarity NPD6695 Phase 3
0.6557 Remote Similarity NPD8294 Approved
0.6557 Remote Similarity NPD8377 Approved
0.6538 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6538 Remote Similarity NPD6098 Approved
0.6526 Remote Similarity NPD4789 Approved
0.6526 Remote Similarity NPD4245 Approved
0.6526 Remote Similarity NPD4244 Approved
0.6522 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6509 Remote Similarity NPD6673 Approved
0.6509 Remote Similarity NPD6904 Approved
0.6509 Remote Similarity NPD6080 Approved
0.6505 Remote Similarity NPD3668 Phase 3
0.6505 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6504 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6504 Remote Similarity NPD8033 Approved
0.65 Remote Similarity NPD7645 Phase 2
0.6496 Remote Similarity NPD5249 Phase 3
0.6496 Remote Similarity NPD5247 Approved
0.6496 Remote Similarity NPD5248 Approved
0.6496 Remote Similarity NPD5251 Approved
0.6496 Remote Similarity NPD5250 Approved
0.6489 Remote Similarity NPD5360 Phase 3
0.6489 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6476 Remote Similarity NPD3573 Approved
0.6476 Remote Similarity NPD7750 Discontinued
0.6471 Remote Similarity NPD6435 Approved
0.6466 Remote Similarity NPD5168 Approved
0.6452 Remote Similarity NPD4224 Phase 2
0.6441 Remote Similarity NPD5216 Approved

Structure

External Identifiers

PubChem CID   10816013
ChEMBL   CHEMBL118366
ZINC  

Physicochemical Properties

Molecular Weight:  528.38
ALogP:  1.5572
MLogP:  4.54
XLogP:  10.432
# Rotatable Bonds:  17
Polar Surface Area:  83.83
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  38

Download Data

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