Natural Product: NPC477854

Natural Product ID:  NPC477854
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C21H32O4
Standard InCHIKey:  JMCDUBQYQMSCGT-YLKIOQGFSA-N
Standard InCHI:  InChI=1S/C21H32O4/c1-18(17(23)24)9-8-16(22)20(3)14(18)7-10-21-11-13(5-6-15(20)21)19(2,12-21)25-4/h5-6,13-16,22H,7-12H2,1-4H3,(H,23,24)/t13-,14+,15-,16-,18-,19+,20+,21-/m1/s1
Canonical SMILES:  CO[C@@]1(C)C[C@]23C[C@H]1C=C[C@@H]3[C@@]1([C@@H](CC2)[C@@](C)(CC[C@H]1O)C(=O)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
NPO33608 Rhizopus arrhizus Species Rhizopodaceae Eukaryota PMID[20481544]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 10000 nM 20481544
NPT91 Cell Line KB Homo sapiens IC50 = 10000 nM 20481544

  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 NPC477854 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
0.978 High Similarity NPC477853
0.9355 High Similarity NPC173272
0.9247 High Similarity NPC48330
0.899 High Similarity NPC231530
0.899 High Similarity NPC278628
0.8958 High Similarity NPC114274
0.8889 High Similarity NPC29705
0.8866 High Similarity NPC83709
0.8854 High Similarity NPC108078
0.8854 High Similarity NPC190554
0.8842 High Similarity NPC279974
0.8842 High Similarity NPC469599
0.883 High Similarity NPC470376
0.883 High Similarity NPC470375
0.883 High Similarity NPC477855
0.883 High Similarity NPC206810
0.8824 High Similarity NPC197428
0.8812 High Similarity NPC94529
0.8788 High Similarity NPC140723
0.871 High Similarity NPC474704
0.871 High Similarity NPC475921
0.87 High Similarity NPC471293
0.87 High Similarity NPC477812
0.8696 High Similarity NPC474684
0.8696 High Similarity NPC142361
0.8687 High Similarity NPC22388
0.8687 High Similarity NPC271980
0.8687 High Similarity NPC193934
0.8687 High Similarity NPC477054
0.8673 High Similarity NPC218383
0.8673 High Similarity NPC15390
0.8654 High Similarity NPC280782
0.8654 High Similarity NPC71348
0.8646 High Similarity NPC470016
0.8646 High Similarity NPC317586
0.8617 High Similarity NPC471896
0.8614 High Similarity NPC196528
0.8602 High Similarity NPC242864
0.86 High Similarity NPC222153
0.86 High Similarity NPC191892
0.8587 High Similarity NPC73038
0.8587 High Similarity NPC155011
0.8586 High Similarity NPC477053
0.8586 High Similarity NPC477051
0.8586 High Similarity NPC477052
0.8571 High Similarity NPC119036
0.8557 High Similarity NPC42042
0.8557 High Similarity NPC49371
0.8542 High Similarity NPC111015
0.8542 High Similarity NPC166906
0.8529 High Similarity NPC44063
0.8529 High Similarity NPC64844
0.8529 High Similarity NPC263729
0.8529 High Similarity NPC42847
0.8529 High Similarity NPC59530
0.8526 High Similarity NPC189520
0.8526 High Similarity NPC23434
0.8526 High Similarity NPC154101
0.8526 High Similarity NPC26888
0.8515 High Similarity NPC201763
0.8511 High Similarity NPC476733
0.8511 High Similarity NPC215029
0.8511 High Similarity NPC128496
0.8495 Intermediate Similarity NPC159046
0.8495 Intermediate Similarity NPC233836
0.8495 Intermediate Similarity NPC187376
0.8469 Intermediate Similarity NPC57416
0.8469 Intermediate Similarity NPC107243
0.8462 Intermediate Similarity NPC477852
0.8454 Intermediate Similarity NPC472485
0.8454 Intermediate Similarity NPC184848
0.8454 Intermediate Similarity NPC69548
0.8454 Intermediate Similarity NPC45324
0.8454 Intermediate Similarity NPC473240
0.8454 Intermediate Similarity NPC222845
0.8454 Intermediate Similarity NPC162001
0.8447 Intermediate Similarity NPC472218
0.8447 Intermediate Similarity NPC472219
0.8447 Intermediate Similarity NPC163216
0.8447 Intermediate Similarity NPC472217
0.8438 Intermediate Similarity NPC107674
0.8438 Intermediate Similarity NPC170220
0.8438 Intermediate Similarity NPC470224
0.8438 Intermediate Similarity NPC141497
0.8431 Intermediate Similarity NPC149047
0.8421 Intermediate Similarity NPC469400
0.8421 Intermediate Similarity NPC111585
0.8421 Intermediate Similarity NPC148414
0.8421 Intermediate Similarity NPC175628
0.8416 Intermediate Similarity NPC36688
0.8411 Intermediate Similarity NPC270958
0.8404 Intermediate Similarity NPC193360
0.8396 Intermediate Similarity NPC250109
0.8396 Intermediate Similarity NPC202889
0.8396 Intermediate Similarity NPC962
0.8387 Intermediate Similarity NPC55309
0.8387 Intermediate Similarity NPC474970
0.8387 Intermediate Similarity NPC28252
0.8384 Intermediate Similarity NPC477813
0.8384 Intermediate Similarity NPC58942
0.8384 Intermediate Similarity NPC260149
0.8384 Intermediate Similarity NPC186810
0.8367 Intermediate Similarity NPC96859
0.8367 Intermediate Similarity NPC476327
0.8367 Intermediate Similarity NPC253115
0.8367 Intermediate Similarity NPC95565
0.8367 Intermediate Similarity NPC234564
0.8367 Intermediate Similarity NPC328162
0.8367 Intermediate Similarity NPC305483
0.8367 Intermediate Similarity NPC304899
0.8367 Intermediate Similarity NPC476318
0.8365 Intermediate Similarity NPC2766
0.8365 Intermediate Similarity NPC258543
0.8365 Intermediate Similarity NPC170221
0.8365 Intermediate Similarity NPC472216
0.8365 Intermediate Similarity NPC284828
0.8365 Intermediate Similarity NPC5475
0.8365 Intermediate Similarity NPC285298
0.8365 Intermediate Similarity NPC257082
0.8365 Intermediate Similarity NPC241927
0.8365 Intermediate Similarity NPC10064
0.8365 Intermediate Similarity NPC173905
0.8351 Intermediate Similarity NPC470958
0.8351 Intermediate Similarity NPC245972
0.8351 Intermediate Similarity NPC196485
0.8351 Intermediate Similarity NPC470957
0.835 Intermediate Similarity NPC475060
0.835 Intermediate Similarity NPC165873
0.835 Intermediate Similarity NPC220229
0.8333 Intermediate Similarity NPC110657
0.8333 Intermediate Similarity NPC472228
0.8333 Intermediate Similarity NPC235889
0.8333 Intermediate Similarity NPC204833
0.8333 Intermediate Similarity NPC86266
0.8333 Intermediate Similarity NPC212301
0.8333 Intermediate Similarity NPC297265
0.8333 Intermediate Similarity NPC209502
0.8333 Intermediate Similarity NPC28656
0.8333 Intermediate Similarity NPC96268
0.8333 Intermediate Similarity NPC472227
0.8317 Intermediate Similarity NPC473928
0.8317 Intermediate Similarity NPC185530
0.8317 Intermediate Similarity NPC473788
0.8317 Intermediate Similarity NPC136289
0.8317 Intermediate Similarity NPC475558
0.8316 Intermediate Similarity NPC84271
0.8316 Intermediate Similarity NPC474245
0.8316 Intermediate Similarity NPC186688
0.8316 Intermediate Similarity NPC32830
0.8316 Intermediate Similarity NPC76879
0.8316 Intermediate Similarity NPC77168
0.8316 Intermediate Similarity NPC474889
0.8316 Intermediate Similarity NPC102414
0.83 Intermediate Similarity NPC110149
0.83 Intermediate Similarity NPC316964
0.83 Intermediate Similarity NPC144956
0.83 Intermediate Similarity NPC154072
0.8286 Intermediate Similarity NPC5284
0.8286 Intermediate Similarity NPC6206
0.8283 Intermediate Similarity NPC475032
0.8283 Intermediate Similarity NPC475033
0.8283 Intermediate Similarity NPC189880
0.8283 Intermediate Similarity NPC320306
0.8283 Intermediate Similarity NPC18509
0.8269 Intermediate Similarity NPC217201
0.8265 Intermediate Similarity NPC266899
0.8257 Intermediate Similarity NPC118638
0.8252 Intermediate Similarity NPC48733
0.8252 Intermediate Similarity NPC323834
0.8252 Intermediate Similarity NPC319077
0.8252 Intermediate Similarity NPC150531
0.8252 Intermediate Similarity NPC97202
0.8252 Intermediate Similarity NPC202167
0.8252 Intermediate Similarity NPC296945
0.8252 Intermediate Similarity NPC257353
0.8252 Intermediate Similarity NPC49958
0.8252 Intermediate Similarity NPC214264
0.8252 Intermediate Similarity NPC50692
0.8252 Intermediate Similarity NPC302607
0.8252 Intermediate Similarity NPC181265
0.8252 Intermediate Similarity NPC260268
0.8252 Intermediate Similarity NPC476027
0.8252 Intermediate Similarity NPC85829
0.8252 Intermediate Similarity NPC152695
0.8252 Intermediate Similarity NPC475571
0.8252 Intermediate Similarity NPC171137
0.8247 Intermediate Similarity NPC224060
0.8247 Intermediate Similarity NPC244356
0.8241 Intermediate Similarity NPC49492
0.8241 Intermediate Similarity NPC266728
0.8241 Intermediate Similarity NPC148458
0.8235 Intermediate Similarity NPC236390
0.8235 Intermediate Similarity NPC312900
0.8235 Intermediate Similarity NPC55872
0.8235 Intermediate Similarity NPC159442
0.8235 Intermediate Similarity NPC26478
0.8229 Intermediate Similarity NPC289213
0.8229 Intermediate Similarity NPC20388
0.8229 Intermediate Similarity NPC320026
0.8224 Intermediate Similarity NPC52634

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477854 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
0.8627 High Similarity NPD6881 Approved
0.8627 High Similarity NPD6899 Approved
0.8614 High Similarity NPD6402 Approved
0.8614 High Similarity NPD5739 Approved
0.8614 High Similarity NPD6675 Approved
0.8614 High Similarity NPD7128 Approved
0.8529 High Similarity NPD5697 Approved
0.8462 Intermediate Similarity NPD7290 Approved
0.8462 Intermediate Similarity NPD7102 Approved
0.8462 Intermediate Similarity NPD6883 Approved
0.8447 Intermediate Similarity NPD6011 Approved
0.8447 Intermediate Similarity NPD7320 Approved
0.8396 Intermediate Similarity NPD4632 Approved
0.8381 Intermediate Similarity NPD6617 Approved
0.8381 Intermediate Similarity NPD8130 Phase 1
0.8381 Intermediate Similarity NPD6847 Approved
0.8381 Intermediate Similarity NPD6649 Approved
0.8381 Intermediate Similarity NPD6650 Approved
0.8381 Intermediate Similarity NPD6869 Approved
0.8365 Intermediate Similarity NPD6013 Approved
0.8365 Intermediate Similarity NPD6014 Approved
0.8365 Intermediate Similarity NPD6373 Approved
0.8365 Intermediate Similarity NPD6372 Approved
0.8365 Intermediate Similarity NPD6012 Approved
0.835 Intermediate Similarity NPD5701 Approved
0.8333 Intermediate Similarity NPD6079 Approved
0.8316 Intermediate Similarity NPD5328 Approved
0.8302 Intermediate Similarity NPD8297 Approved
0.8302 Intermediate Similarity NPD6882 Approved
0.83 Intermediate Similarity NPD5286 Approved
0.83 Intermediate Similarity NPD4696 Approved
0.83 Intermediate Similarity NPD5285 Approved
0.8283 Intermediate Similarity NPD4755 Approved
0.8252 Intermediate Similarity NPD6008 Approved
0.8247 Intermediate Similarity NPD6399 Phase 3
0.8218 Intermediate Similarity NPD5223 Approved
0.8208 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.8172 Intermediate Similarity NPD4786 Approved
0.8165 Intermediate Similarity NPD6009 Approved
0.8137 Intermediate Similarity NPD5211 Phase 2
0.8137 Intermediate Similarity NPD5225 Approved
0.8137 Intermediate Similarity NPD5224 Approved
0.8137 Intermediate Similarity NPD5226 Approved
0.8137 Intermediate Similarity NPD4633 Approved
0.8119 Intermediate Similarity NPD4700 Approved
0.81 Intermediate Similarity NPD6084 Phase 2
0.81 Intermediate Similarity NPD6083 Phase 2
0.8061 Intermediate Similarity NPD4202 Approved
0.8058 Intermediate Similarity NPD5175 Approved
0.8058 Intermediate Similarity NPD5174 Approved
0.802 Intermediate Similarity NPD7638 Approved
0.8 Intermediate Similarity NPD5222 Approved
0.8 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD5221 Approved
0.7981 Intermediate Similarity NPD5141 Approved
0.7957 Intermediate Similarity NPD3667 Approved
0.7946 Intermediate Similarity NPD6319 Approved
0.7944 Intermediate Similarity NPD4634 Approved
0.7941 Intermediate Similarity NPD7640 Approved
0.7941 Intermediate Similarity NPD7639 Approved
0.7928 Intermediate Similarity NPD6335 Approved
0.7921 Intermediate Similarity NPD5173 Approved
0.7895 Intermediate Similarity NPD7604 Phase 2
0.7895 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7885 Intermediate Similarity NPD4754 Approved
0.7876 Intermediate Similarity NPD5983 Phase 2
0.7857 Intermediate Similarity NPD7101 Approved
0.7857 Intermediate Similarity NPD7100 Approved
0.7838 Intermediate Similarity NPD6317 Approved
0.7826 Intermediate Similarity NPD7492 Approved
0.7822 Intermediate Similarity NPD4697 Phase 3
0.7812 Intermediate Similarity NPD3618 Phase 1
0.7812 Intermediate Similarity NPD6409 Approved
0.7812 Intermediate Similarity NPD7146 Approved
0.7812 Intermediate Similarity NPD6684 Approved
0.7812 Intermediate Similarity NPD5330 Approved
0.7812 Intermediate Similarity NPD7334 Approved
0.7812 Intermediate Similarity NPD7521 Approved
0.7789 Intermediate Similarity NPD3666 Approved
0.7789 Intermediate Similarity NPD3133 Approved
0.7789 Intermediate Similarity NPD3665 Phase 1
0.7788 Intermediate Similarity NPD6054 Approved
0.7778 Intermediate Similarity NPD7515 Phase 2
0.7768 Intermediate Similarity NPD6313 Approved
0.7768 Intermediate Similarity NPD6314 Approved
0.7759 Intermediate Similarity NPD6336 Discontinued
0.7759 Intermediate Similarity NPD6616 Approved
0.7757 Intermediate Similarity NPD4730 Approved
0.7757 Intermediate Similarity NPD4729 Approved
0.7755 Intermediate Similarity NPD4753 Phase 2
0.7748 Intermediate Similarity NPD6274 Approved
0.7736 Intermediate Similarity NPD4767 Approved
0.7736 Intermediate Similarity NPD4768 Approved
0.7723 Intermediate Similarity NPD5695 Phase 3
0.7723 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7717 Intermediate Similarity NPD6697 Approved
0.7717 Intermediate Similarity NPD6115 Approved
0.7717 Intermediate Similarity NPD6114 Approved
0.7717 Intermediate Similarity NPD6118 Approved
0.7692 Intermediate Similarity NPD7078 Approved
0.767 Intermediate Similarity NPD5696 Approved
0.7653 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7653 Intermediate Similarity NPD6903 Approved
0.7652 Intermediate Similarity NPD6370 Approved
0.7632 Intermediate Similarity NPD6059 Approved
0.7629 Intermediate Similarity NPD6098 Approved
0.7627 Intermediate Similarity NPD7736 Approved
0.7624 Intermediate Similarity NPD7748 Approved
0.7615 Intermediate Similarity NPD5247 Approved
0.7615 Intermediate Similarity NPD5135 Approved
0.7615 Intermediate Similarity NPD5169 Approved
0.7615 Intermediate Similarity NPD5248 Approved
0.7615 Intermediate Similarity NPD5251 Approved
0.7615 Intermediate Similarity NPD5250 Approved
0.7615 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7615 Intermediate Similarity NPD5249 Phase 3
0.76 Intermediate Similarity NPD5281 Approved
0.76 Intermediate Similarity NPD8035 Phase 2
0.76 Intermediate Similarity NPD5284 Approved
0.76 Intermediate Similarity NPD6411 Approved
0.76 Intermediate Similarity NPD8034 Phase 2
0.7593 Intermediate Similarity NPD5128 Approved
0.7589 Intermediate Similarity NPD6868 Approved
0.7579 Intermediate Similarity NPD4221 Approved
0.7579 Intermediate Similarity NPD4223 Phase 3
0.7576 Intermediate Similarity NPD6080 Approved
0.7576 Intermediate Similarity NPD6673 Approved
0.7576 Intermediate Similarity NPD6904 Approved
0.7565 Intermediate Similarity NPD6016 Approved
0.7565 Intermediate Similarity NPD6015 Approved
0.7565 Intermediate Similarity NPD6909 Approved
0.7565 Intermediate Similarity NPD6908 Approved
0.7565 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7553 Intermediate Similarity NPD7525 Registered
0.7549 Intermediate Similarity NPD4629 Approved
0.7549 Intermediate Similarity NPD5210 Approved
0.7545 Intermediate Similarity NPD5127 Approved
0.7545 Intermediate Similarity NPD5216 Approved
0.7545 Intermediate Similarity NPD5217 Approved
0.7545 Intermediate Similarity NPD5215 Approved
0.7542 Intermediate Similarity NPD8293 Discontinued
0.7526 Intermediate Similarity NPD5329 Approved
0.7522 Intermediate Similarity NPD7115 Discovery
0.75 Intermediate Similarity NPD6117 Approved
0.75 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5988 Approved
0.7477 Intermediate Similarity NPD6053 Discontinued
0.7475 Intermediate Similarity NPD6672 Approved
0.7475 Intermediate Similarity NPD5737 Approved
0.7474 Intermediate Similarity NPD5369 Approved
0.7458 Intermediate Similarity NPD7507 Approved
0.7423 Intermediate Similarity NPD4197 Approved
0.7423 Intermediate Similarity NPD3668 Phase 3
0.7419 Intermediate Similarity NPD6116 Phase 1
0.7404 Intermediate Similarity NPD7902 Approved
0.74 Intermediate Similarity NPD6101 Approved
0.74 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7396 Intermediate Similarity NPD6435 Approved
0.7391 Intermediate Similarity NPD6942 Approved
0.7391 Intermediate Similarity NPD7339 Approved
0.7374 Intermediate Similarity NPD3573 Approved
0.7374 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD5368 Approved
0.7353 Intermediate Similarity NPD5778 Approved
0.7353 Intermediate Similarity NPD5779 Approved
0.7345 Intermediate Similarity NPD5167 Approved
0.7339 Intermediate Similarity NPD6412 Phase 2
0.732 Intermediate Similarity NPD4788 Approved
0.732 Intermediate Similarity NPD5362 Discontinued
0.73 Intermediate Similarity NPD5208 Approved
0.729 Intermediate Similarity NPD7632 Discontinued
0.7283 Intermediate Similarity NPD4784 Approved
0.7283 Intermediate Similarity NPD4785 Approved
0.7283 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7282 Intermediate Similarity NPD6001 Approved
0.7273 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD4138 Approved
0.7273 Intermediate Similarity NPD4690 Approved
0.7273 Intermediate Similarity NPD4693 Phase 3
0.7273 Intermediate Similarity NPD5168 Approved
0.7273 Intermediate Similarity NPD7319 Approved
0.7273 Intermediate Similarity NPD4688 Approved
0.7273 Intermediate Similarity NPD5690 Phase 2
0.7273 Intermediate Similarity NPD5786 Approved
0.7273 Intermediate Similarity NPD5205 Approved
0.7273 Intermediate Similarity NPD4689 Approved
0.7255 Intermediate Similarity NPD6050 Approved
0.7255 Intermediate Similarity NPD5694 Approved
0.7255 Intermediate Similarity NPD7637 Suspended
0.7255 Intermediate Similarity NPD5693 Phase 1
0.7228 Intermediate Similarity NPD6051 Approved
0.7204 Intermediate Similarity NPD3702 Approved
0.7204 Intermediate Similarity NPD3703 Phase 2
0.719 Intermediate Similarity NPD6033 Approved
0.7158 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7157 Intermediate Similarity NPD5692 Phase 3
0.7157 Intermediate Similarity NPD5207 Approved
0.7117 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD7900 Approved

Structure

External Identifiers

PubChem CID   46907077
ChEMBL   CHEMBL1164030
ZINC  

Physicochemical Properties

Molecular Weight:  348.23
ALogP:  0.291
MLogP:  3.33
XLogP:  3.073
# Rotatable Bonds:  8
Polar Surface Area:  66.76
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  25

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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