Natural Product: NPC472617

Natural Product ID:  NPC472617
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C25H32O5
Standard InCHIKey:  PSTLLZRFPVSVAC-TWJITQDPSA-N
Standard InCHI:  InChI=1S/C25H32O5/c1-23(2)19-5-8-25(4)20(24(19,3)7-6-21(23)29)11-14-15-9-13(26)10-16(27)22(15)17(28)12-18(14)30-25/h12-13,19-20,26,28H,5-11H2,1-4H3/t13-,19+,20+,24+,25+/m1/s1
Canonical SMILES:  O[C@H]1CC(=O)c2c(C1)c1C[C@@H]3[C@](Oc1cc2O)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(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
NPO32870 penicillium funiculosum gwt2-24 Species Aspergillaceae Eukaryota PMID[26046820]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT19 Organism Escherichia coli Escherichia coli MIC > 600 ug/ml 9322367
NPT1453 Organism Influenza A virus (A/PR/8/34(H1N1)) Influenza A virus (A/Puerto Rico/8/1934(H1N1)) IC50 > 200000 nM 18610999
NPT116 Cell Line HL-60 Homo sapiens IC50 > 50000 nM 19128055
NPT165 Cell Line HeLa Homo sapiens IC50 > 50000 nM 20524638
NPT111 Cell Line K562 Homo sapiens IC50 > 50000 nM 17988095
NPT81 Cell Line A549 Homo sapiens IC50 > 50000 nM 10075777
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 600 ug/ml 20028108

  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 NPC472617 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
0.9673 High Similarity NPC472618
0.943 High Similarity NPC472622
0.9416 High Similarity NPC272196
0.9367 High Similarity NPC472621
0.9342 High Similarity NPC470675
0.9342 High Similarity NPC473131
0.9299 High Similarity NPC473022
0.9236 High Similarity NPC18380
0.9236 High Similarity NPC137232
0.9231 High Similarity NPC195167
0.9216 High Similarity NPC478148
0.92 High Similarity NPC117716
0.92 High Similarity NPC470674
0.92 High Similarity NPC470673
0.9177 High Similarity NPC15374
0.9172 High Similarity NPC292863
0.9172 High Similarity NPC184326
0.9156 High Similarity NPC87708
0.9139 High Similarity NPC470676
0.9139 High Similarity NPC473135
0.9139 High Similarity NPC473132
0.913 High Similarity NPC472619
0.9125 High Similarity NPC125465
0.9119 High Similarity NPC290160
0.9091 High Similarity NPC474417
0.9091 High Similarity NPC72958
0.9091 High Similarity NPC149526
0.9091 High Similarity NPC305965
0.9091 High Similarity NPC232645
0.9045 High Similarity NPC257166
0.9024 High Similarity NPC294149
0.9018 High Similarity NPC472620
0.9 High Similarity NPC100849
0.9 High Similarity NPC473009
0.9 High Similarity NPC469395
0.8987 High Similarity NPC51247
0.8987 High Similarity NPC15815
0.8981 High Similarity NPC4547
0.8974 High Similarity NPC210942
0.8974 High Similarity NPC472799
0.8974 High Similarity NPC329844
0.8974 High Similarity NPC121568
0.8974 High Similarity NPC169990
0.8968 High Similarity NPC178484
0.8961 High Similarity NPC473016
0.8954 High Similarity NPC300988
0.8954 High Similarity NPC10990
0.8944 High Similarity NPC473010
0.8944 High Similarity NPC469664
0.8938 High Similarity NPC473012
0.8931 High Similarity NPC195136
0.8924 High Similarity NPC281137
0.8924 High Similarity NPC1796
0.8924 High Similarity NPC475184
0.8924 High Similarity NPC282390
0.891 High Similarity NPC470337
0.891 High Similarity NPC470338
0.891 High Similarity NPC154683
0.891 High Similarity NPC268992
0.891 High Similarity NPC51824
0.891 High Similarity NPC113608
0.891 High Similarity NPC40356
0.8903 High Similarity NPC472633
0.8903 High Similarity NPC202595
0.8896 High Similarity NPC106328
0.8896 High Similarity NPC286074
0.8896 High Similarity NPC54903
0.8896 High Similarity NPC300307
0.8896 High Similarity NPC35150
0.8889 High Similarity NPC120857
0.8889 High Similarity NPC85047
0.8889 High Similarity NPC24136
0.8889 High Similarity NPC127059
0.8889 High Similarity NPC17274
0.8889 High Similarity NPC285630
0.8889 High Similarity NPC187282
0.8889 High Similarity NPC290133
0.8889 High Similarity NPC469394
0.8889 High Similarity NPC251336
0.8882 High Similarity NPC12461
0.8882 High Similarity NPC476295
0.8875 High Similarity NPC312273
0.8875 High Similarity NPC301256
0.8868 High Similarity NPC186113
0.8868 High Similarity NPC239118
0.8868 High Similarity NPC4950
0.8868 High Similarity NPC105584
0.8861 High Similarity NPC192587
0.8861 High Similarity NPC164427
0.8846 High Similarity NPC470569
0.8839 High Similarity NPC100985
0.8839 High Similarity NPC3642
0.8839 High Similarity NPC471114
0.8839 High Similarity NPC158338
0.8839 High Similarity NPC97028
0.8839 High Similarity NPC65589
0.8839 High Similarity NPC288036
0.8839 High Similarity NPC97029
0.8839 High Similarity NPC329933
0.8834 High Similarity NPC225419
0.8831 High Similarity NPC473077
0.8831 High Similarity NPC296998
0.8831 High Similarity NPC34802
0.8831 High Similarity NPC283234
0.8827 High Similarity NPC316262
0.8827 High Similarity NPC314653
0.8824 High Similarity NPC131568
0.8824 High Similarity NPC131579
0.8824 High Similarity NPC271288
0.8824 High Similarity NPC235217
0.8824 High Similarity NPC470890
0.8824 High Similarity NPC473014
0.882 High Similarity NPC206605
0.882 High Similarity NPC475106
0.882 High Similarity NPC473961
0.8816 High Similarity NPC310340
0.8812 High Similarity NPC226462
0.8812 High Similarity NPC321399
0.8812 High Similarity NPC470810
0.8812 High Similarity NPC98023
0.8812 High Similarity NPC121647
0.8812 High Similarity NPC186325
0.8812 High Similarity NPC42965
0.8808 High Similarity NPC477272
0.8808 High Similarity NPC469818
0.8805 High Similarity NPC208258
0.8805 High Similarity NPC196448
0.8805 High Similarity NPC158542
0.8797 High Similarity NPC79375
0.8797 High Similarity NPC55662
0.8797 High Similarity NPC37253
0.8797 High Similarity NPC166054
0.8797 High Similarity NPC68727
0.879 High Similarity NPC474843
0.879 High Similarity NPC470340
0.879 High Similarity NPC180944
0.8788 High Similarity NPC118128
0.8788 High Similarity NPC4200
0.8782 High Similarity NPC188403
0.8782 High Similarity NPC150928
0.8782 High Similarity NPC471115
0.8782 High Similarity NPC29777
0.8782 High Similarity NPC470568
0.878 High Similarity NPC20734
0.8774 High Similarity NPC145467
0.8774 High Similarity NPC7025
0.8774 High Similarity NPC122894
0.8774 High Similarity NPC256672
0.8774 High Similarity NPC132592
0.8774 High Similarity NPC27221
0.8774 High Similarity NPC161191
0.8774 High Similarity NPC160821
0.8773 High Similarity NPC272502
0.8766 High Similarity NPC470132
0.8766 High Similarity NPC246948
0.8766 High Similarity NPC470131
0.8766 High Similarity NPC67805
0.8766 High Similarity NPC470134
0.8766 High Similarity NPC470647
0.8766 High Similarity NPC142405
0.8766 High Similarity NPC195621
0.8766 High Similarity NPC176229
0.8766 High Similarity NPC54577
0.8766 High Similarity NPC301276
0.8766 High Similarity NPC473078
0.8766 High Similarity NPC88964
0.8766 High Similarity NPC83357
0.8766 High Similarity NPC109183
0.8766 High Similarity NPC477955
0.8766 High Similarity NPC111786
0.8766 High Similarity NPC214774
0.8766 High Similarity NPC20488
0.8766 High Similarity NPC472629
0.8766 High Similarity NPC312973
0.8766 High Similarity NPC470133
0.8766 High Similarity NPC267375
0.8766 High Similarity NPC475052
0.8758 High Similarity NPC214166
0.8758 High Similarity NPC125894
0.8758 High Similarity NPC316816
0.8758 High Similarity NPC223812
0.8758 High Similarity NPC77794
0.8758 High Similarity NPC81697
0.8758 High Similarity NPC85162
0.8758 High Similarity NPC189552
0.8758 High Similarity NPC478086
0.8758 High Similarity NPC273467
0.8758 High Similarity NPC185276
0.8758 High Similarity NPC278249
0.8758 High Similarity NPC107177
0.875 High Similarity NPC156190
0.875 High Similarity NPC18699
0.875 High Similarity NPC55443
0.875 High Similarity NPC210459
0.875 High Similarity NPC474373
0.875 High Similarity NPC85121
0.875 High Similarity NPC177650
0.875 High Similarity NPC51760
0.875 High Similarity NPC258630
0.875 High Similarity NPC166689

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472617 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
0.9114 High Similarity NPD6959 Discontinued
0.8797 High Similarity NPD8443 Clinical (unspecified phase)
0.8616 High Similarity NPD7819 Suspended
0.85 High Similarity NPD2393 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD6099 Approved
0.8421 Intermediate Similarity NPD6100 Approved
0.8366 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8366 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.8344 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8344 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.8313 Intermediate Similarity NPD4380 Phase 2
0.8312 Intermediate Similarity NPD1549 Phase 2
0.8263 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.8263 Intermediate Similarity NPD6166 Phase 2
0.8263 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8263 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8261 Intermediate Similarity NPD7411 Suspended
0.8232 Intermediate Similarity NPD7075 Discontinued
0.821 Intermediate Similarity NPD1934 Approved
0.8194 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.8171 Intermediate Similarity NPD7768 Phase 2
0.816 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8141 Intermediate Similarity NPD2800 Approved
0.8118 Intermediate Similarity NPD5844 Phase 1
0.8118 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.8113 Intermediate Similarity NPD2532 Approved
0.8113 Intermediate Similarity NPD2534 Approved
0.8113 Intermediate Similarity NPD2533 Approved
0.8107 Intermediate Similarity NPD7473 Discontinued
0.8105 Intermediate Similarity NPD6651 Approved
0.8089 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.807 Intermediate Similarity NPD7074 Phase 3
0.8065 Intermediate Similarity NPD2796 Approved
0.805 Intermediate Similarity NPD7390 Discontinued
0.8024 Intermediate Similarity NPD5494 Approved
0.8012 Intermediate Similarity NPD3749 Approved
0.8012 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8012 Intermediate Similarity NPD7054 Approved
0.8 Intermediate Similarity NPD1510 Phase 2
0.7988 Intermediate Similarity NPD6801 Discontinued
0.7978 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7965 Intermediate Similarity NPD7472 Approved
0.7929 Intermediate Similarity NPD6232 Discontinued
0.7888 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7886 Intermediate Similarity NPD8312 Approved
0.7886 Intermediate Similarity NPD8313 Approved
0.7885 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7874 Intermediate Similarity NPD7251 Discontinued
0.7871 Intermediate Similarity NPD1607 Approved
0.7866 Intermediate Similarity NPD6599 Discontinued
0.7862 Intermediate Similarity NPD3750 Approved
0.7857 Intermediate Similarity NPD1240 Approved
0.7844 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7843 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7831 Intermediate Similarity NPD2801 Approved
0.7829 Intermediate Similarity NPD7808 Phase 3
0.7826 Intermediate Similarity NPD1511 Approved
0.7816 Intermediate Similarity NPD6797 Phase 2
0.7805 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7771 Intermediate Similarity NPD6559 Discontinued
0.7738 Intermediate Similarity NPD3882 Suspended
0.773 Intermediate Similarity NPD1512 Approved
0.773 Intermediate Similarity NPD6273 Approved
0.7727 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7714 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7697 Intermediate Similarity NPD7458 Discontinued
0.7697 Intermediate Similarity NPD3226 Approved
0.7688 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7644 Intermediate Similarity NPD3818 Discontinued
0.764 Intermediate Similarity NPD4628 Phase 3
0.764 Intermediate Similarity NPD7003 Approved
0.7627 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD5760 Phase 2
0.7619 Intermediate Similarity NPD5761 Phase 2
0.7616 Intermediate Similarity NPD5710 Approved
0.7616 Intermediate Similarity NPD5711 Approved
0.7616 Intermediate Similarity NPD3787 Discontinued
0.7607 Intermediate Similarity NPD6799 Approved
0.7597 Intermediate Similarity NPD4908 Phase 1
0.7581 Intermediate Similarity NPD6776 Approved
0.7581 Intermediate Similarity NPD6778 Approved
0.7581 Intermediate Similarity NPD6782 Approved
0.7581 Intermediate Similarity NPD6777 Approved
0.7581 Intermediate Similarity NPD6779 Approved
0.7581 Intermediate Similarity NPD6781 Approved
0.7581 Intermediate Similarity NPD6780 Approved
0.7574 Intermediate Similarity NPD3817 Phase 2
0.7562 Intermediate Similarity NPD2346 Discontinued
0.7556 Intermediate Similarity NPD8150 Discontinued
0.7553 Intermediate Similarity NPD7696 Phase 3
0.7553 Intermediate Similarity NPD7697 Approved
0.7553 Intermediate Similarity NPD7435 Discontinued
0.7553 Intermediate Similarity NPD7698 Approved
0.7548 Intermediate Similarity NPD4625 Phase 3
0.7547 Intermediate Similarity NPD3748 Approved
0.7543 Intermediate Similarity NPD3751 Discontinued
0.7539 Intermediate Similarity NPD8151 Discontinued
0.7528 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7515 Intermediate Similarity NPD1465 Phase 2
0.7513 Intermediate Similarity NPD7870 Phase 2
0.7513 Intermediate Similarity NPD7871 Phase 2
0.75 Intermediate Similarity NPD1551 Phase 2
0.75 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD4363 Phase 3
0.75 Intermediate Similarity NPD4360 Phase 2
0.75 Intermediate Similarity NPD2935 Discontinued
0.7473 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7471 Intermediate Similarity NPD5402 Approved
0.747 Intermediate Similarity NPD5403 Approved
0.7468 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7468 Intermediate Similarity NPD5124 Phase 1
0.7443 Intermediate Similarity NPD7228 Approved
0.7438 Intermediate Similarity NPD2799 Discontinued
0.7414 Intermediate Similarity NPD7229 Phase 3
0.7407 Intermediate Similarity NPD6823 Phase 2
0.7401 Intermediate Similarity NPD7286 Phase 2
0.7396 Intermediate Similarity NPD7701 Phase 2
0.7391 Intermediate Similarity NPD5405 Approved
0.7391 Intermediate Similarity NPD5408 Approved
0.7391 Intermediate Similarity NPD5406 Approved
0.7391 Intermediate Similarity NPD5404 Approved
0.7386 Intermediate Similarity NPD4749 Approved
0.7371 Intermediate Similarity NPD7801 Approved
0.7371 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7371 Intermediate Similarity NPD7783 Phase 2
0.7365 Intermediate Similarity NPD920 Approved
0.7363 Intermediate Similarity NPD8434 Phase 2
0.7362 Intermediate Similarity NPD1243 Approved
0.7355 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD37 Approved
0.7349 Intermediate Similarity NPD5401 Approved
0.7326 Intermediate Similarity NPD4966 Approved
0.7326 Intermediate Similarity NPD4965 Approved
0.7326 Intermediate Similarity NPD4967 Phase 2
0.732 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD7874 Approved
0.7318 Intermediate Similarity NPD5953 Discontinued
0.7317 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7312 Intermediate Similarity NPD6535 Approved
0.7312 Intermediate Similarity NPD6534 Approved
0.7302 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7287 Intermediate Similarity NPD7699 Phase 2
0.7287 Intermediate Similarity NPD7700 Phase 2
0.7257 Intermediate Similarity NPD7199 Phase 2
0.7257 Intermediate Similarity NPD8127 Discontinued
0.7255 Intermediate Similarity NPD1610 Phase 2
0.7255 Intermediate Similarity NPD1201 Approved
0.7247 Intermediate Similarity NPD7177 Discontinued
0.7246 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD6234 Discontinued
0.724 Intermediate Similarity NPD8320 Phase 1
0.724 Intermediate Similarity NPD8319 Approved
0.7239 Intermediate Similarity NPD2344 Approved
0.7234 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7229 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD7033 Discontinued
0.7213 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD8166 Discontinued
0.7209 Intermediate Similarity NPD8455 Phase 2
0.7193 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD4361 Phase 2
0.7181 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.7179 Intermediate Similarity NPD1470 Approved
0.7143 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD919 Approved
0.7143 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7125 Intermediate Similarity NPD8032 Phase 2
0.7115 Intermediate Similarity NPD6696 Suspended
0.7097 Intermediate Similarity NPD4287 Approved
0.7088 Intermediate Similarity NPD7240 Approved
0.7088 Intermediate Similarity NPD6104 Discontinued
0.7081 Intermediate Similarity NPD943 Approved
0.7081 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7081 Intermediate Similarity NPD1613 Approved
0.7081 Intermediate Similarity NPD4140 Approved
0.7079 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7079 Intermediate Similarity NPD3926 Phase 2
0.7077 Intermediate Similarity NPD7584 Approved
0.7066 Intermediate Similarity NPD2309 Approved
0.7063 Intermediate Similarity NPD1699 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD2313 Discontinued
0.7063 Intermediate Similarity NPD3268 Approved
0.7062 Intermediate Similarity NPD1247 Approved
0.7052 Intermediate Similarity NPD6844 Discontinued
0.7048 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD6674 Discontinued
0.7044 Intermediate Similarity NPD6832 Phase 2
0.7037 Intermediate Similarity NPD5735 Approved
0.7025 Intermediate Similarity NPD2798 Approved
0.6995 Remote Similarity NPD3658 Clinical (unspecified phase)
0.6987 Remote Similarity NPD3972 Approved
0.6987 Remote Similarity NPD1608 Approved
0.6984 Remote Similarity NPD6212 Phase 3
0.6984 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6984 Remote Similarity NPD6213 Phase 3
0.6981 Remote Similarity NPD2861 Phase 2
0.6979 Remote Similarity NPD8285 Discontinued
0.6975 Remote Similarity NPD4060 Phase 1
0.6971 Remote Similarity NPD4288 Approved
0.6962 Remote Similarity NPD1203 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581312
ZINC  

Physicochemical Properties

Molecular Weight:  412.22
ALogP:  0.5499
MLogP:  3.66
XLogP:  2.262
# Rotatable Bonds:  6
Polar Surface Area:  83.83
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  30

Download Data

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