Natural Product: NPC469315

Natural Product ID:  NPC469315
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C33H50O7
Standard InCHIKey:  OZHUDGIWAKILEA-SUCCYQEWSA-N
Standard InCHI:  InChI=1S/C33H50O7/c1-18(15-23(38-19(2)34)27-30(5,6)40-27)20-11-13-32(8)21(20)16-22-26-31(7,17-25(35)39-22)24(12-14-33(26,32)9)29(3,4)28(36)37-10/h18,22-24,26-27H,11-17H2,1-10H3/t18-,22+,23+,24?,26?,27-,31+,32+,33+/m1/s1
Canonical SMILES:  COC(=O)C(C1CC[C@]2(C3[C@@]1(C)CC(=O)O[C@H]3CC1=C(CC[C@]21C)[C@@H](C[C@@H]([C@H]1OC1(C)C)OC(=O)C)C)C)(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
NPO30648 Alisma orientale Species Alismataceae Eukaryota Rhizomes PMID[10560729]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus Inhibition = 17.2 % 24460410
NPT32 Organism Mus musculus Mus musculus Inhibition = -2.6 % 24460410
NPT32 Organism Mus musculus Mus musculus Inhibition = 49.2 % DrugMatrix in vitro pharmacology data
NPT32 Organism Mus musculus Mus musculus Inhibition = 84.2 % 12762820
NPT32 Organism Mus musculus Mus musculus Inhibition = 110.3 % 23829449
NPT32 Organism Mus musculus Mus musculus IC50 = 10000 nM 23829449

  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 NPC469315 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
0.9663 High Similarity NPC471822
0.9043 High Similarity NPC469327
0.9022 High Similarity NPC471777
0.9011 High Similarity NPC240617
0.871 High Similarity NPC473415
0.871 High Similarity NPC469329
0.871 High Similarity NPC37787
0.871 High Similarity NPC180557
0.871 High Similarity NPC30677
0.8586 High Similarity NPC9457
0.8586 High Similarity NPC471783
0.8557 High Similarity NPC469316
0.8495 Intermediate Similarity NPC274046
0.8495 Intermediate Similarity NPC198074
0.8485 Intermediate Similarity NPC470587
0.8438 Intermediate Similarity NPC471582
0.8387 Intermediate Similarity NPC473166
0.8298 Intermediate Similarity NPC79117
0.8283 Intermediate Similarity NPC324001
0.8235 Intermediate Similarity NPC41405
0.7981 Intermediate Similarity NPC5284
0.7979 Intermediate Similarity NPC469323
0.7959 Intermediate Similarity NPC292133
0.7957 Intermediate Similarity NPC469314
0.7957 Intermediate Similarity NPC469317
0.7957 Intermediate Similarity NPC241875
0.7957 Intermediate Similarity NPC469322
0.7944 Intermediate Similarity NPC243981
0.7925 Intermediate Similarity NPC255017
0.7921 Intermediate Similarity NPC264048
0.7917 Intermediate Similarity NPC474185
0.7895 Intermediate Similarity NPC471896
0.7895 Intermediate Similarity NPC20388
0.7885 Intermediate Similarity NPC218853
0.7879 Intermediate Similarity NPC471784
0.7879 Intermediate Similarity NPC303777
0.7872 Intermediate Similarity NPC80335
0.7864 Intermediate Similarity NPC469318
0.7864 Intermediate Similarity NPC180744
0.7864 Intermediate Similarity NPC473173
0.7864 Intermediate Similarity NPC473165
0.7857 Intermediate Similarity NPC327788
0.7857 Intermediate Similarity NPC471775
0.7849 Intermediate Similarity NPC264127
0.7843 Intermediate Similarity NPC471293
0.7835 Intermediate Similarity NPC159410
0.783 Intermediate Similarity NPC234042
0.783 Intermediate Similarity NPC152117
0.7826 Intermediate Similarity NPC109512
0.7822 Intermediate Similarity NPC473163
0.7812 Intermediate Similarity NPC474631
0.7812 Intermediate Similarity NPC49420
0.7812 Intermediate Similarity NPC26888
0.781 Intermediate Similarity NPC250956
0.7789 Intermediate Similarity NPC474679
0.7789 Intermediate Similarity NPC474889
0.7778 Intermediate Similarity NPC23680
0.7767 Intermediate Similarity NPC472655
0.7766 Intermediate Similarity NPC162107
0.7766 Intermediate Similarity NPC46912
0.7755 Intermediate Similarity NPC279974
0.7755 Intermediate Similarity NPC473170
0.7742 Intermediate Similarity NPC98270
0.7736 Intermediate Similarity NPC470960
0.7732 Intermediate Similarity NPC477435
0.7732 Intermediate Similarity NPC477436
0.7727 Intermediate Similarity NPC161065
0.7723 Intermediate Similarity NPC476897
0.7714 Intermediate Similarity NPC474242
0.7708 Intermediate Similarity NPC111585
0.7708 Intermediate Similarity NPC161638
0.7708 Intermediate Similarity NPC175628
0.7708 Intermediate Similarity NPC148414
0.77 Intermediate Similarity NPC475876
0.77 Intermediate Similarity NPC470068
0.77 Intermediate Similarity NPC119036
0.7685 Intermediate Similarity NPC284915
0.7684 Intermediate Similarity NPC97884
0.7684 Intermediate Similarity NPC472220
0.7677 Intermediate Similarity NPC471039
0.7677 Intermediate Similarity NPC120708
0.767 Intermediate Similarity NPC65523
0.766 Intermediate Similarity NPC73038
0.766 Intermediate Similarity NPC9892
0.766 Intermediate Similarity NPC325594
0.766 Intermediate Similarity NPC91525
0.766 Intermediate Similarity NPC10005
0.766 Intermediate Similarity NPC329943
0.7658 Intermediate Similarity NPC241192
0.7653 Intermediate Similarity NPC471040
0.7653 Intermediate Similarity NPC477439
0.7653 Intermediate Similarity NPC473435
0.7653 Intermediate Similarity NPC473431
0.7653 Intermediate Similarity NPC476716
0.7653 Intermediate Similarity NPC296164
0.7653 Intermediate Similarity NPC473280
0.7653 Intermediate Similarity NPC471078
0.7647 Intermediate Similarity NPC296879
0.7647 Intermediate Similarity NPC471119
0.7647 Intermediate Similarity NPC475558
0.7647 Intermediate Similarity NPC473928
0.7647 Intermediate Similarity NPC473788
0.7642 Intermediate Similarity NPC472215
0.7642 Intermediate Similarity NPC472214
0.7642 Intermediate Similarity NPC253906
0.7634 Intermediate Similarity NPC475509
0.7629 Intermediate Similarity NPC285184
0.7629 Intermediate Similarity NPC470590
0.7629 Intermediate Similarity NPC60755
0.7629 Intermediate Similarity NPC77099
0.7615 Intermediate Similarity NPC298278
0.7615 Intermediate Similarity NPC270929
0.7604 Intermediate Similarity NPC475921
0.7604 Intermediate Similarity NPC469866
0.7604 Intermediate Similarity NPC474704
0.7604 Intermediate Similarity NPC475049
0.7604 Intermediate Similarity NPC30522
0.7604 Intermediate Similarity NPC471342
0.76 Intermediate Similarity NPC110937
0.76 Intermediate Similarity NPC469810
0.76 Intermediate Similarity NPC84335
0.76 Intermediate Similarity NPC158347
0.76 Intermediate Similarity NPC38530
0.7596 Intermediate Similarity NPC475414
0.7596 Intermediate Similarity NPC173172
0.7589 Intermediate Similarity NPC204731
0.7576 Intermediate Similarity NPC477437
0.7576 Intermediate Similarity NPC470016
0.7576 Intermediate Similarity NPC195715
0.7576 Intermediate Similarity NPC84383
0.7576 Intermediate Similarity NPC473648
0.7576 Intermediate Similarity NPC317586
0.7576 Intermediate Similarity NPC477438
0.7573 Intermediate Similarity NPC55954
0.7573 Intermediate Similarity NPC218513
0.757 Intermediate Similarity NPC469656
0.757 Intermediate Similarity NPC474846
0.757 Intermediate Similarity NPC469655
0.7551 Intermediate Similarity NPC107674
0.7551 Intermediate Similarity NPC86368
0.7551 Intermediate Similarity NPC170220
0.7551 Intermediate Similarity NPC141497
0.7549 Intermediate Similarity NPC233012
0.7549 Intermediate Similarity NPC54909
0.7549 Intermediate Similarity NPC470054
0.7547 Intermediate Similarity NPC173905
0.7547 Intermediate Similarity NPC477070
0.7547 Intermediate Similarity NPC284828
0.7547 Intermediate Similarity NPC477069
0.7547 Intermediate Similarity NPC5475
0.7547 Intermediate Similarity NPC469370
0.7547 Intermediate Similarity NPC472216
0.7527 Intermediate Similarity NPC475622
0.7527 Intermediate Similarity NPC108045
0.7527 Intermediate Similarity NPC139206
0.7527 Intermediate Similarity NPC86370
0.7526 Intermediate Similarity NPC473269
0.7526 Intermediate Similarity NPC475965
0.7526 Intermediate Similarity NPC120840
0.7526 Intermediate Similarity NPC474728
0.7526 Intermediate Similarity NPC474842
0.7526 Intermediate Similarity NPC113989
0.7526 Intermediate Similarity NPC328141
0.7525 Intermediate Similarity NPC470067
0.7525 Intermediate Similarity NPC472028
0.7525 Intermediate Similarity NPC275439
0.7525 Intermediate Similarity NPC112753
0.7525 Intermediate Similarity NPC58942
0.7525 Intermediate Similarity NPC470066
0.7525 Intermediate Similarity NPC477854
0.7525 Intermediate Similarity NPC260149
0.7524 Intermediate Similarity NPC475176
0.7524 Intermediate Similarity NPC59530
0.7523 Intermediate Similarity NPC472274
0.75 Intermediate Similarity NPC224145
0.75 Intermediate Similarity NPC327179
0.75 Intermediate Similarity NPC476163
0.75 Intermediate Similarity NPC255176
0.75 Intermediate Similarity NPC189616
0.75 Intermediate Similarity NPC4309
0.75 Intermediate Similarity NPC149124
0.75 Intermediate Similarity NPC242864
0.75 Intermediate Similarity NPC222834
0.75 Intermediate Similarity NPC280782
0.75 Intermediate Similarity NPC230151
0.75 Intermediate Similarity NPC470063
0.75 Intermediate Similarity NPC75531
0.75 Intermediate Similarity NPC473175
0.75 Intermediate Similarity NPC307164
0.7477 Intermediate Similarity NPC473720
0.7477 Intermediate Similarity NPC329736
0.7477 Intermediate Similarity NPC239097
0.7477 Intermediate Similarity NPC470065
0.7476 Intermediate Similarity NPC470053
0.7475 Intermediate Similarity NPC174051
0.7475 Intermediate Similarity NPC23621
0.7475 Intermediate Similarity NPC166906
0.7475 Intermediate Similarity NPC184006
0.7475 Intermediate Similarity NPC67831
0.7475 Intermediate Similarity NPC269729

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469315 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
0.7596 Intermediate Similarity NPD6008 Approved
0.75 Intermediate Similarity NPD8297 Approved
0.7429 Intermediate Similarity NPD5739 Approved
0.7429 Intermediate Similarity NPD6675 Approved
0.7429 Intermediate Similarity NPD7128 Approved
0.7429 Intermediate Similarity NPD6402 Approved
0.7396 Intermediate Similarity NPD3573 Approved
0.7374 Intermediate Similarity NPD6399 Phase 3
0.7358 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.73 Intermediate Similarity NPD7900 Approved
0.73 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.73 Intermediate Similarity NPD7748 Approved
0.7292 Intermediate Similarity NPD7521 Approved
0.7292 Intermediate Similarity NPD7146 Approved
0.7292 Intermediate Similarity NPD6409 Approved
0.7292 Intermediate Similarity NPD6684 Approved
0.7292 Intermediate Similarity NPD5330 Approved
0.7292 Intermediate Similarity NPD7334 Approved
0.729 Intermediate Similarity NPD7320 Approved
0.729 Intermediate Similarity NPD6899 Approved
0.729 Intermediate Similarity NPD6881 Approved
0.7273 Intermediate Similarity NPD8035 Phase 2
0.7273 Intermediate Similarity NPD8034 Phase 2
0.7248 Intermediate Similarity NPD8130 Phase 1
0.7232 Intermediate Similarity NPD7115 Discovery
0.7228 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD6372 Approved
0.7222 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD6373 Approved
0.7196 Intermediate Similarity NPD5697 Approved
0.7196 Intermediate Similarity NPD5701 Approved
0.7156 Intermediate Similarity NPD7102 Approved
0.7156 Intermediate Similarity NPD6883 Approved
0.7156 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7156 Intermediate Similarity NPD7290 Approved
0.7143 Intermediate Similarity NPD5737 Approved
0.7143 Intermediate Similarity NPD6672 Approved
0.7143 Intermediate Similarity NPD6903 Approved
0.7143 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.71 Intermediate Similarity NPD6411 Approved
0.7091 Intermediate Similarity NPD6869 Approved
0.7091 Intermediate Similarity NPD6650 Approved
0.7091 Intermediate Similarity NPD6649 Approved
0.7091 Intermediate Similarity NPD6847 Approved
0.7091 Intermediate Similarity NPD6617 Approved
0.7087 Intermediate Similarity NPD7902 Approved
0.708 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD5328 Approved
0.7064 Intermediate Similarity NPD6012 Approved
0.7064 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7064 Intermediate Similarity NPD6014 Approved
0.7064 Intermediate Similarity NPD6013 Approved
0.7027 Intermediate Similarity NPD6882 Approved
0.701 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.6972 Remote Similarity NPD6011 Approved
0.6939 Remote Similarity NPD6098 Approved
0.6937 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6931 Remote Similarity NPD6079 Approved
0.6931 Remote Similarity NPD7515 Phase 2
0.6923 Remote Similarity NPD6084 Phase 2
0.6923 Remote Similarity NPD6083 Phase 2
0.6923 Remote Similarity NPD4755 Approved
0.6907 Remote Similarity NPD4786 Approved
0.6907 Remote Similarity NPD3668 Phase 3
0.69 Remote Similarity NPD6101 Approved
0.69 Remote Similarity NPD6080 Approved
0.69 Remote Similarity NPD5764 Clinical (unspecified phase)
0.69 Remote Similarity NPD6673 Approved
0.69 Remote Similarity NPD6904 Approved
0.6875 Remote Similarity NPD3667 Approved
0.6857 Remote Similarity NPD7638 Approved
0.6818 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6814 Remote Similarity NPD4632 Approved
0.6796 Remote Similarity NPD6001 Approved
0.6792 Remote Similarity NPD7639 Approved
0.6792 Remote Similarity NPD5285 Approved
0.6792 Remote Similarity NPD4696 Approved
0.6792 Remote Similarity NPD4700 Approved
0.6792 Remote Similarity NPD5286 Approved
0.6792 Remote Similarity NPD7640 Approved
0.6774 Remote Similarity NPD6117 Approved
0.6768 Remote Similarity NPD3618 Phase 1
0.6752 Remote Similarity NPD6319 Approved
0.675 Remote Similarity NPD7507 Approved
0.6731 Remote Similarity NPD5695 Phase 3
0.6723 Remote Similarity NPD7604 Phase 2
0.6703 Remote Similarity NPD5777 Approved
0.6702 Remote Similarity NPD6116 Phase 1
0.6701 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6698 Remote Similarity NPD4225 Approved
0.6698 Remote Similarity NPD5696 Approved
0.6696 Remote Similarity NPD6274 Approved
0.6694 Remote Similarity NPD8293 Discontinued
0.6667 Remote Similarity NPD3702 Approved
0.6667 Remote Similarity NPD5225 Approved
0.6667 Remote Similarity NPD4633 Approved
0.6667 Remote Similarity NPD7492 Approved
0.6667 Remote Similarity NPD4697 Phase 3
0.6667 Remote Similarity NPD7632 Discontinued
0.6667 Remote Similarity NPD5226 Approved
0.6667 Remote Similarity NPD5224 Approved
0.6667 Remote Similarity NPD7100 Approved
0.6667 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5222 Approved
0.6667 Remote Similarity NPD5211 Phase 2
0.6667 Remote Similarity NPD7101 Approved
0.6667 Remote Similarity NPD5221 Approved
0.6639 Remote Similarity NPD7736 Approved
0.6638 Remote Similarity NPD6009 Approved
0.6634 Remote Similarity NPD5208 Approved
0.6632 Remote Similarity NPD6697 Approved
0.6632 Remote Similarity NPD6115 Approved
0.6632 Remote Similarity NPD6118 Approved
0.6632 Remote Similarity NPD6114 Approved
0.6612 Remote Similarity NPD6616 Approved
0.661 Remote Similarity NPD6054 Approved
0.661 Remote Similarity NPD6059 Approved
0.6606 Remote Similarity NPD5174 Approved
0.6606 Remote Similarity NPD5175 Approved
0.6604 Remote Similarity NPD5173 Approved
0.6602 Remote Similarity NPD6050 Approved
0.6602 Remote Similarity NPD5693 Phase 1
0.6585 Remote Similarity NPD7319 Approved
0.6583 Remote Similarity NPD8328 Phase 3
0.6581 Remote Similarity NPD6335 Approved
0.6577 Remote Similarity NPD6412 Phase 2
0.6574 Remote Similarity NPD5223 Approved
0.6569 Remote Similarity NPD6051 Approved
0.6559 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6557 Remote Similarity NPD7078 Approved
0.6555 Remote Similarity NPD5983 Phase 2
0.6555 Remote Similarity NPD6909 Approved
0.6555 Remote Similarity NPD6908 Approved
0.6552 Remote Similarity NPD6868 Approved
0.6545 Remote Similarity NPD5141 Approved
0.6538 Remote Similarity NPD4202 Approved
0.6522 Remote Similarity NPD8133 Approved
0.6518 Remote Similarity NPD6686 Approved
0.6505 Remote Similarity NPD5692 Phase 3
0.65 Remote Similarity NPD1694 Approved
0.65 Remote Similarity NPD6370 Approved
0.6496 Remote Similarity NPD6317 Approved
0.6495 Remote Similarity NPD7525 Registered
0.6486 Remote Similarity NPD4767 Approved
0.6486 Remote Similarity NPD4768 Approved
0.6475 Remote Similarity NPD6336 Discontinued
0.6455 Remote Similarity NPD4754 Approved
0.6442 Remote Similarity NPD5694 Approved
0.6441 Remote Similarity NPD6314 Approved
0.6441 Remote Similarity NPD6313 Approved
0.6436 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6417 Remote Similarity NPD6016 Approved
0.6417 Remote Similarity NPD6015 Approved
0.6408 Remote Similarity NPD4753 Phase 2
0.6404 Remote Similarity NPD4634 Approved
0.64 Remote Similarity NPD3133 Approved
0.64 Remote Similarity NPD3666 Approved
0.64 Remote Similarity NPD3665 Phase 1
0.6381 Remote Similarity NPD5779 Approved
0.6381 Remote Similarity NPD5778 Approved
0.6372 Remote Similarity NPD5128 Approved
0.6372 Remote Similarity NPD4730 Approved
0.6372 Remote Similarity NPD4729 Approved
0.6364 Remote Similarity NPD5988 Approved
0.6355 Remote Similarity NPD7732 Phase 3
0.6346 Remote Similarity NPD5207 Approved
0.6337 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6316 Remote Similarity NPD3703 Phase 2
0.6296 Remote Similarity NPD5959 Approved
0.6289 Remote Similarity NPD3617 Approved
0.6281 Remote Similarity NPD8033 Approved
0.6281 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6275 Remote Similarity NPD6422 Discontinued
0.6273 Remote Similarity NPD4159 Approved
0.6262 Remote Similarity NPD5654 Approved
0.6261 Remote Similarity NPD5249 Phase 3
0.6261 Remote Similarity NPD5248 Approved
0.6261 Remote Similarity NPD5247 Approved
0.6261 Remote Similarity NPD5251 Approved
0.6261 Remote Similarity NPD5250 Approved
0.625 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6224 Remote Similarity NPD7645 Phase 2
0.6207 Remote Similarity NPD5215 Approved
0.6207 Remote Similarity NPD5217 Approved
0.6207 Remote Similarity NPD5216 Approved
0.6204 Remote Similarity NPD5349 Clinical (unspecified phase)
0.62 Remote Similarity NPD4221 Approved
0.62 Remote Similarity NPD6435 Approved
0.62 Remote Similarity NPD4223 Phase 3
0.6198 Remote Similarity NPD8294 Approved
0.6198 Remote Similarity NPD8377 Approved
0.619 Remote Similarity NPD6698 Approved
0.619 Remote Similarity NPD46 Approved
0.6176 Remote Similarity NPD5329 Approved
0.617 Remote Similarity NPD4808 Clinical (unspecified phase)
0.617 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6167 Remote Similarity NPD7328 Approved
0.6167 Remote Similarity NPD7327 Approved
0.6161 Remote Similarity NPD6052 Approved
0.6154 Remote Similarity NPD6053 Discontinued

Structure

External Identifiers

PubChem CID   44335337
ChEMBL   CHEMBL102639
ZINC  

Physicochemical Properties

Molecular Weight:  558.36
ALogP:  2.6023
MLogP:  4.32
XLogP:  6.107
# Rotatable Bonds:  19
Polar Surface Area:  91.43
# H-Bond Aceptor:  7
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  40

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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