Natural Product: NPC472036

Natural Product ID:  NPC472036
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C19H24O6
Standard InCHIKey:  AJAHNUHXZJOCEI-JRCXTIHVSA-N
Standard InCHI:  InChI=1S/C19H24O6/c1-12-7-8-14(20)5-3-4-6-15(21)9-13-10-16(22)11-17(24-2)18(13)19(23)25-12/h4,6,10-12,14,20,22H,3,5,7-9H2,1-2H3/b6-4+/t12-,14-/m0/s1
Canonical SMILES:  COc1cc(O)cc2c1C(=O)O[C@@H](C)CC[C@@H](O)CC/C=C/C(=O)C2
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
NPO32994 halenospora sp. Species Leotiaceae Eukaryota PMID[25093280]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT139 Cell Line HT-29 Homo sapiens IC50 = 25400 nM 18591277
NPT400 Cell Line MDA-MB-435 Homo sapiens IC50 = 11200 nM 10346951

  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 NPC472036 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
0.9857 High Similarity NPC472034
0.9787 High Similarity NPC472033
0.9643 High Similarity NPC474385
0.9577 High Similarity NPC257558
0.9574 High Similarity NPC51106
0.9571 High Similarity NPC472035
0.9571 High Similarity NPC478201
0.9514 High Similarity NPC240622
0.9514 High Similarity NPC471641
0.9514 High Similarity NPC471642
0.9514 High Similarity NPC73411
0.9514 High Similarity NPC240253
0.9514 High Similarity NPC215711
0.9507 High Similarity NPC126882
0.9507 High Similarity NPC280404
0.9507 High Similarity NPC210966
0.9507 High Similarity NPC86373
0.9507 High Similarity NPC478203
0.9507 High Similarity NPC277426
0.9507 High Similarity NPC210425
0.9444 High Similarity NPC210320
0.9437 High Similarity NPC472006
0.9433 High Similarity NPC313123
0.9433 High Similarity NPC478217
0.9433 High Similarity NPC475730
0.9433 High Similarity NPC1704
0.9433 High Similarity NPC67650
0.9379 High Similarity NPC153417
0.9375 High Similarity NPC107625
0.9357 High Similarity NPC478200
0.9357 High Similarity NPC9121
0.9357 High Similarity NPC177307
0.9357 High Similarity NPC33144
0.9306 High Similarity NPC312789
0.9301 High Similarity NPC478202
0.9301 High Similarity NPC469542
0.9296 High Similarity NPC158634
0.9286 High Similarity NPC135837
0.9262 High Similarity NPC99381
0.9252 High Similarity NPC469619
0.9252 High Similarity NPC469670
0.9231 High Similarity NPC469579
0.9225 High Similarity NPC158472
0.922 High Similarity NPC191835
0.922 High Similarity NPC212693
0.922 High Similarity NPC475974
0.922 High Similarity NPC472403
0.922 High Similarity NPC94248
0.9189 High Similarity NPC240768
0.9189 High Similarity NPC200773
0.9189 High Similarity NPC215921
0.9189 High Similarity NPC70016
0.9184 High Similarity NPC476684
0.9178 High Similarity NPC14098
0.9161 High Similarity NPC90411
0.9161 High Similarity NPC244923
0.9155 High Similarity NPC32360
0.9155 High Similarity NPC268052
0.9155 High Similarity NPC92655
0.9149 High Similarity NPC474771
0.9149 High Similarity NPC65837
0.9149 High Similarity NPC70380
0.9149 High Similarity NPC474849
0.9149 High Similarity NPC149372
0.9149 High Similarity NPC178467
0.9143 High Similarity NPC182496
0.9143 High Similarity NPC180905
0.9097 High Similarity NPC471640
0.9097 High Similarity NPC471644
0.9097 High Similarity NPC250755
0.9071 High Similarity NPC474097
0.9054 High Similarity NPC237440
0.9054 High Similarity NPC270160
0.9041 High Similarity NPC83272
0.9041 High Similarity NPC473692
0.9034 High Similarity NPC471643
0.9034 High Similarity NPC471639
0.9021 High Similarity NPC52358
0.9021 High Similarity NPC139634
0.9021 High Similarity NPC105456
0.9021 High Similarity NPC474655
0.9014 High Similarity NPC71256
0.9 High Similarity NPC43627
0.9 High Similarity NPC153783
0.8993 High Similarity NPC295036
0.8993 High Similarity NPC56204
0.8993 High Similarity NPC60413
0.8986 High Similarity NPC172329
0.8986 High Similarity NPC2569
0.8973 High Similarity NPC95123
0.8973 High Similarity NPC184702
0.8973 High Similarity NPC66404
0.8966 High Similarity NPC49108
0.8966 High Similarity NPC96692
0.8951 High Similarity NPC472602
0.8944 High Similarity NPC235115
0.8926 High Similarity NPC6923
0.8926 High Similarity NPC4423
0.8926 High Similarity NPC77325
0.8919 High Similarity NPC8817
0.8919 High Similarity NPC137296
0.8912 High Similarity NPC134621
0.8904 High Similarity NPC354984
0.8897 High Similarity NPC472603
0.8897 High Similarity NPC472604
0.8897 High Similarity NPC307990
0.8897 High Similarity NPC16455
0.8897 High Similarity NPC472605
0.8897 High Similarity NPC53649
0.8889 High Similarity NPC57380
0.8889 High Similarity NPC263483
0.8889 High Similarity NPC246466
0.8882 High Similarity NPC82592
0.8882 High Similarity NPC79998
0.8882 High Similarity NPC16082
0.8881 High Similarity NPC473391
0.8881 High Similarity NPC472367
0.8881 High Similarity NPC476333
0.8881 High Similarity NPC472364
0.8874 High Similarity NPC273483
0.8874 High Similarity NPC167903
0.8874 High Similarity NPC474843
0.8867 High Similarity NPC179178
0.8867 High Similarity NPC470107
0.8857 High Similarity NPC219892
0.8857 High Similarity NPC189823
0.8851 High Similarity NPC470357
0.8851 High Similarity NPC163846
0.8851 High Similarity NPC237208
0.8851 High Similarity NPC225173
0.8844 High Similarity NPC470932
0.8844 High Similarity NPC151607
0.8844 High Similarity NPC42540
0.8836 High Similarity NPC321980
0.8836 High Similarity NPC297985
0.8836 High Similarity NPC105648
0.8836 High Similarity NPC470087
0.8831 High Similarity NPC470339
0.8828 High Similarity NPC472601
0.8828 High Similarity NPC472600
0.8828 High Similarity NPC165172
0.8824 High Similarity NPC472050
0.8816 High Similarity NPC281477
0.8811 High Similarity NPC84699
0.8808 High Similarity NPC91809
0.8803 High Similarity NPC175943
0.88 High Similarity NPC198927
0.88 High Similarity NPC84142
0.8792 High Similarity NPC125801
0.8786 High Similarity NPC307732
0.8786 High Similarity NPC42292
0.8784 High Similarity NPC29577
0.8784 High Similarity NPC75694
0.8776 High Similarity NPC159721
0.8776 High Similarity NPC471731
0.8774 High Similarity NPC472055
0.8767 High Similarity NPC220106
0.8766 High Similarity NPC472889
0.8766 High Similarity NPC77679
0.8766 High Similarity NPC84935
0.8766 High Similarity NPC190020
0.8759 High Similarity NPC472368
0.8759 High Similarity NPC247409
0.8758 High Similarity NPC472890
0.8758 High Similarity NPC478230
0.8758 High Similarity NPC170189
0.8758 High Similarity NPC69043
0.8758 High Similarity NPC208173
0.8758 High Similarity NPC38898
0.875 High Similarity NPC470397
0.875 High Similarity NPC121243
0.875 High Similarity NPC478224
0.875 High Similarity NPC470340
0.875 High Similarity NPC194579
0.875 High Similarity NPC184284
0.875 High Similarity NPC240147
0.875 High Similarity NPC76041
0.875 High Similarity NPC115249
0.8742 High Similarity NPC164762
0.8742 High Similarity NPC472891
0.8742 High Similarity NPC158866
0.8742 High Similarity NPC475460
0.8742 High Similarity NPC96501
0.8741 High Similarity NPC164136
0.8741 High Similarity NPC27407
0.8741 High Similarity NPC142027
0.8733 High Similarity NPC37139
0.8732 High Similarity NPC203817
0.8725 High Similarity NPC473023
0.8716 High Similarity NPC475201
0.8716 High Similarity NPC301751
0.8716 High Similarity NPC476178
0.8716 High Similarity NPC117836
0.8716 High Similarity NPC245482
0.8716 High Similarity NPC51887
0.8716 High Similarity NPC475705
0.8707 High Similarity NPC470089
0.8707 High Similarity NPC471733
0.8701 High Similarity NPC227062
0.8701 High Similarity NPC150227

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472036 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
0.9021 High Similarity NPD970 Clinical (unspecified phase)
0.8784 High Similarity NPD2534 Approved
0.8784 High Similarity NPD2532 Approved
0.8784 High Similarity NPD2533 Approved
0.8693 High Similarity NPD7819 Suspended
0.8442 Intermediate Similarity NPD7411 Suspended
0.8425 Intermediate Similarity NPD1510 Phase 2
0.8403 Intermediate Similarity NPD1240 Approved
0.8389 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.8378 Intermediate Similarity NPD1549 Phase 2
0.8377 Intermediate Similarity NPD4380 Phase 2
0.8344 Intermediate Similarity NPD6799 Approved
0.8333 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8311 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.8311 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8291 Intermediate Similarity NPD7075 Discontinued
0.8289 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8288 Intermediate Similarity NPD1607 Approved
0.828 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8269 Intermediate Similarity NPD1934 Approved
0.8267 Intermediate Similarity NPD3750 Approved
0.8243 Intermediate Similarity NPD2796 Approved
0.8243 Intermediate Similarity NPD2935 Discontinued
0.8217 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.821 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.8199 Intermediate Similarity NPD6232 Discontinued
0.8176 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8165 Intermediate Similarity NPD3817 Phase 2
0.816 Intermediate Similarity NPD7473 Discontinued
0.8153 Intermediate Similarity NPD6801 Discontinued
0.8141 Intermediate Similarity NPD6599 Discontinued
0.8137 Intermediate Similarity NPD6959 Discontinued
0.8121 Intermediate Similarity NPD1551 Phase 2
0.8113 Intermediate Similarity NPD3882 Suspended
0.8105 Intermediate Similarity NPD1511 Approved
0.8101 Intermediate Similarity NPD2801 Approved
0.8095 Intermediate Similarity NPD230 Phase 1
0.8079 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.8077 Intermediate Similarity NPD3226 Approved
0.8063 Intermediate Similarity NPD3749 Approved
0.8061 Intermediate Similarity NPD5844 Phase 1
0.805 Intermediate Similarity NPD5402 Approved
0.8014 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD7768 Phase 2
0.8 Intermediate Similarity NPD3818 Discontinued
0.8 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD1512 Approved
0.7988 Intermediate Similarity NPD6166 Phase 2
0.7988 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7988 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7975 Intermediate Similarity NPD5711 Approved
0.7975 Intermediate Similarity NPD5710 Approved
0.7952 Intermediate Similarity NPD7054 Approved
0.7949 Intermediate Similarity NPD5403 Approved
0.7935 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7933 Intermediate Similarity NPD3748 Approved
0.7908 Intermediate Similarity NPD4628 Phase 3
0.7904 Intermediate Similarity NPD7472 Approved
0.7904 Intermediate Similarity NPD7074 Phase 3
0.787 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD9545 Approved
0.7857 Intermediate Similarity NPD6797 Phase 2
0.7843 Intermediate Similarity NPD2800 Approved
0.7834 Intermediate Similarity NPD920 Approved
0.7832 Intermediate Similarity NPD9717 Approved
0.7821 Intermediate Similarity NPD5401 Approved
0.7815 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7811 Intermediate Similarity NPD7251 Discontinued
0.7811 Intermediate Similarity NPD6559 Discontinued
0.7765 Intermediate Similarity NPD7808 Phase 3
0.7744 Intermediate Similarity NPD5494 Approved
0.7738 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7733 Intermediate Similarity NPD447 Suspended
0.7727 Intermediate Similarity NPD1243 Approved
0.7714 Intermediate Similarity NPD9493 Approved
0.7714 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7712 Intermediate Similarity NPD2346 Discontinued
0.7707 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7697 Intermediate Similarity NPD2799 Discontinued
0.7697 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7682 Intermediate Similarity NPD6651 Approved
0.7677 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7671 Intermediate Similarity NPD1203 Approved
0.7654 Intermediate Similarity NPD1465 Phase 2
0.7651 Intermediate Similarity NPD411 Approved
0.7647 Intermediate Similarity NPD5953 Discontinued
0.7647 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7635 Intermediate Similarity NPD6832 Phase 2
0.7633 Intermediate Similarity NPD7286 Phase 2
0.7616 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD919 Approved
0.755 Intermediate Similarity NPD943 Approved
0.7533 Intermediate Similarity NPD3268 Approved
0.7532 Intermediate Similarity NPD6099 Approved
0.7532 Intermediate Similarity NPD6100 Approved
0.7532 Intermediate Similarity NPD7390 Discontinued
0.7517 Intermediate Similarity NPD422 Phase 1
0.7516 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD2654 Approved
0.75 Intermediate Similarity NPD1019 Discontinued
0.75 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7485 Intermediate Similarity NPD37 Approved
0.7485 Intermediate Similarity NPD1247 Approved
0.7484 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7484 Intermediate Similarity NPD2344 Approved
0.7471 Intermediate Similarity NPD3751 Discontinued
0.7468 Intermediate Similarity NPD7033 Discontinued
0.7455 Intermediate Similarity NPD4967 Phase 2
0.7455 Intermediate Similarity NPD4966 Approved
0.7455 Intermediate Similarity NPD4965 Approved
0.7419 Intermediate Similarity NPD5406 Approved
0.7419 Intermediate Similarity NPD5405 Approved
0.7419 Intermediate Similarity NPD5408 Approved
0.7419 Intermediate Similarity NPD5404 Approved
0.7417 Intermediate Similarity NPD2313 Discontinued
0.7417 Intermediate Similarity NPD3764 Approved
0.7414 Intermediate Similarity NPD8313 Approved
0.7414 Intermediate Similarity NPD8312 Approved
0.7401 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD2798 Approved
0.7381 Intermediate Similarity NPD7199 Phase 2
0.7379 Intermediate Similarity NPD4626 Approved
0.7365 Intermediate Similarity NPD6234 Discontinued
0.7356 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7347 Intermediate Similarity NPD9269 Phase 2
0.7347 Intermediate Similarity NPD1608 Approved
0.7337 Intermediate Similarity NPD3787 Discontinued
0.7337 Intermediate Similarity NPD7229 Phase 3
0.7329 Intermediate Similarity NPD6273 Approved
0.731 Intermediate Similarity NPD5691 Approved
0.731 Intermediate Similarity NPD9268 Approved
0.7303 Intermediate Similarity NPD1699 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD7435 Discontinued
0.7296 Intermediate Similarity NPD2309 Approved
0.7296 Intermediate Similarity NPD6190 Approved
0.7294 Intermediate Similarity NPD3926 Phase 2
0.7289 Intermediate Similarity NPD5353 Approved
0.7289 Intermediate Similarity NPD4288 Approved
0.7288 Intermediate Similarity NPD8434 Phase 2
0.7288 Intermediate Similarity NPD8150 Discontinued
0.7287 Intermediate Similarity NPD8151 Discontinued
0.7273 Intermediate Similarity NPD5124 Phase 1
0.7273 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7261 Intermediate Similarity NPD6002 Phase 3
0.7261 Intermediate Similarity NPD6004 Phase 3
0.7261 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7261 Intermediate Similarity NPD6005 Phase 3
0.7261 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD1778 Approved
0.7239 Intermediate Similarity NPD1653 Approved
0.7237 Intermediate Similarity NPD3027 Phase 3
0.7233 Intermediate Similarity NPD7003 Approved
0.7228 Intermediate Similarity NPD6777 Approved
0.7228 Intermediate Similarity NPD6781 Approved
0.7228 Intermediate Similarity NPD6776 Approved
0.7228 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD6779 Approved
0.7228 Intermediate Similarity NPD6778 Approved
0.7228 Intermediate Similarity NPD6782 Approved
0.7228 Intermediate Similarity NPD6780 Approved
0.7222 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7219 Intermediate Similarity NPD9494 Approved
0.7211 Intermediate Similarity NPD3496 Discontinued
0.7205 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD1470 Approved
0.72 Intermediate Similarity NPD3267 Approved
0.72 Intermediate Similarity NPD2797 Approved
0.72 Intermediate Similarity NPD3266 Approved
0.7195 Intermediate Similarity NPD7458 Discontinued
0.7193 Intermediate Similarity NPD5242 Approved
0.7193 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7171 Intermediate Similarity NPD4908 Phase 1
0.717 Intermediate Similarity NPD1652 Phase 2
0.7168 Intermediate Similarity NPD7228 Approved
0.7168 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7162 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7162 Intermediate Similarity NPD1201 Approved
0.7158 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD1471 Phase 3
0.7143 Intermediate Similarity NPD4360 Phase 2
0.7143 Intermediate Similarity NPD17 Approved
0.7143 Intermediate Similarity NPD4363 Phase 3
0.7143 Intermediate Similarity NPD9266 Approved
0.7143 Intermediate Similarity NPD74 Approved
0.7135 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7135 Intermediate Similarity NPD6808 Phase 2
0.7134 Intermediate Similarity NPD4308 Phase 3
0.7133 Intermediate Similarity NPD1283 Approved
0.7133 Intermediate Similarity NPD3225 Approved
0.7114 Intermediate Similarity NPD3972 Approved
0.7112 Intermediate Similarity NPD7697 Approved
0.7112 Intermediate Similarity NPD7696 Phase 3
0.7112 Intermediate Similarity NPD7698 Approved
0.7111 Intermediate Similarity NPD4287 Approved
0.7108 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7102 Intermediate Similarity NPD7685 Pre-registration
0.7102 Intermediate Similarity NPD3658 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD4060 Phase 1

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3334714
ZINC  

Physicochemical Properties

Molecular Weight:  348.16
ALogP:  -1.5893
MLogP:  2.89
XLogP:  2.079
# Rotatable Bonds:  5
Polar Surface Area:  93.06
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  25

Download Data

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