Natural Product: NPC472051

Natural Product ID:  NPC472051
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C32H30O12
Standard InCHIKey:  JQTNVWBFASHYGV-NLYGGHDJSA-N
Standard InCHI:  InChI=1S/C32H30O12/c1-31(41)9-14-11(6-19(31)34)27(37)21-13(26(14)36)5-17(43-3)24(30(21)40)23-18(44-4)8-16(33)22-25(23)29(39)15-10-32(2,42)20(35)7-12(15)28(22)38/h5,8,19-20,33-35,40-42H,6-7,9-10H2,1-4H3/t19-,20-,31+,32+/m1/s1
Canonical SMILES:  COc1cc2C(=O)C3=C(C(=O)c2c(c1c1c(OC)cc(c2c1C(=O)C1=C(C2=O)C[C@H]([C@@](C1)(C)O)O)O)O)C[C@H]([C@@](C3)(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
NPO33215 Stemphylium sp. 33231 Species Pleosporaceae Eukaryota South China Sea PMID[25136754]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC > 10000 nM 20055495
NPT3146 Organism Micrococcus Micrococcus MIC > 10000 nM Open TG-GATES in vivo data: Organ Weight
NPT1238 Organism Staphylococcus Staphylococcus MIC > 10000 nM 10.6019/CHEMBL1201861
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 25136754
NPT314 Organism Bacillus cereus Bacillus cereus MIC = 8300 nM 14575430
NPT3147 Organism Kocuria rhizophila Kocuria rhizophila MIC > 10000 nM PubChem BioAssay data set
NPT19 Organism Escherichia coli Escherichia coli MIC > 10000 nM 15646539
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 10000 nM 9214737
NPT2 Others Unspecified IC50 > 10000 nM 20681570

  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 NPC472051 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
1.0 High Similarity NPC472057
0.9871 High Similarity NPC472059
0.9808 High Similarity NPC472053
0.9623 High Similarity NPC472058
0.9623 High Similarity NPC324522
0.9623 High Similarity NPC105414
0.9623 High Similarity NPC470341
0.9623 High Similarity NPC234497
0.9448 High Similarity NPC477991
0.9448 High Similarity NPC477992
0.9295 High Similarity NPC155686
0.9167 High Similarity NPC132990
0.9167 High Similarity NPC46882
0.9108 High Similarity NPC470340
0.908 High Similarity NPC178173
0.9062 High Similarity NPC324736
0.9045 High Similarity NPC470569
0.9036 High Similarity NPC154986
0.9006 High Similarity NPC472052
0.9006 High Similarity NPC470342
0.9006 High Similarity NPC472060
0.8981 High Similarity NPC470568
0.8981 High Similarity NPC147735
0.8882 High Similarity NPC474637
0.8876 High Similarity NPC477682
0.8876 High Similarity NPC477683
0.8875 High Similarity NPC226656
0.8875 High Similarity NPC66508
0.8875 High Similarity NPC68727
0.8868 High Similarity NPC470338
0.8868 High Similarity NPC268992
0.8868 High Similarity NPC180944
0.8868 High Similarity NPC470337
0.8868 High Similarity NPC51824
0.8868 High Similarity NPC113608
0.8861 High Similarity NPC255641
0.8861 High Similarity NPC290954
0.8834 High Similarity NPC472261
0.8834 High Similarity NPC219686
0.8827 High Similarity NPC228654
0.882 High Similarity NPC472050
0.879 High Similarity NPC289042
0.879 High Similarity NPC118027
0.879 High Similarity NPC190648
0.879 High Similarity NPC245584
0.879 High Similarity NPC56433
0.879 High Similarity NPC312929
0.879 High Similarity NPC126767
0.879 High Similarity NPC34802
0.8788 High Similarity NPC469664
0.8773 High Similarity NPC470810
0.8773 High Similarity NPC284495
0.875 High Similarity NPC271385
0.875 High Similarity NPC473113
0.875 High Similarity NPC5029
0.875 High Similarity NPC40356
0.875 High Similarity NPC76128
0.875 High Similarity NPC111536
0.875 High Similarity NPC477836
0.875 High Similarity NPC154683
0.875 High Similarity NPC30432
0.8743 High Similarity NPC469486
0.8743 High Similarity NPC264063
0.8742 High Similarity NPC294646
0.8742 High Similarity NPC225854
0.8735 High Similarity NPC477835
0.8713 High Similarity NPC114257
0.8713 High Similarity NPC153578
0.8713 High Similarity NPC277710
0.8713 High Similarity NPC299149
0.8706 High Similarity NPC46958
0.8706 High Similarity NPC475246
0.8706 High Similarity NPC475233
0.8698 High Similarity NPC98776
0.8698 High Similarity NPC469393
0.8698 High Similarity NPC472054
0.8696 High Similarity NPC107109
0.8696 High Similarity NPC93552
0.869 High Similarity NPC241387
0.869 High Similarity NPC251144
0.8688 High Similarity NPC232645
0.8688 High Similarity NPC474417
0.8688 High Similarity NPC149526
0.8688 High Similarity NPC72958
0.8683 High Similarity NPC473094
0.8683 High Similarity NPC474024
0.8679 High Similarity NPC329933
0.8675 High Similarity NPC472049
0.8671 High Similarity NPC222298
0.8671 High Similarity NPC51070
0.8667 High Similarity NPC473961
0.8667 High Similarity NPC15374
0.8663 High Similarity NPC208069
0.8663 High Similarity NPC315221
0.8662 High Similarity NPC34482
0.8659 High Similarity NPC472055
0.8659 High Similarity NPC472618
0.8655 High Similarity NPC470334
0.8654 High Similarity NPC84266
0.865 High Similarity NPC37543
0.865 High Similarity NPC199463
0.865 High Similarity NPC263483
0.8647 High Similarity NPC232412
0.8647 High Similarity NPC294149
0.8647 High Similarity NPC3718
0.8647 High Similarity NPC98667
0.8647 High Similarity NPC86809
0.8647 High Similarity NPC68381
0.8639 High Similarity NPC472620
0.8634 High Similarity NPC87708
0.8631 High Similarity NPC259905
0.8631 High Similarity NPC473095
0.8631 High Similarity NPC286074
0.8631 High Similarity NPC473096
0.8631 High Similarity NPC54903
0.8625 High Similarity NPC202595
0.8625 High Similarity NPC280295
0.8623 High Similarity NPC469394
0.8623 High Similarity NPC178851
0.8621 High Similarity NPC87583
0.8621 High Similarity NPC197972
0.8616 High Similarity NPC2569
0.8616 High Similarity NPC172329
0.8613 High Similarity NPC313452
0.8608 High Similarity NPC316769
0.8608 High Similarity NPC470570
0.8606 High Similarity NPC273467
0.8606 High Similarity NPC117985
0.8606 High Similarity NPC189552
0.8606 High Similarity NPC87431
0.8599 High Similarity NPC19896
0.8599 High Similarity NPC48762
0.8599 High Similarity NPC244691
0.8598 High Similarity NPC470339
0.8598 High Similarity NPC85121
0.8596 High Similarity NPC312630
0.8596 High Similarity NPC469345
0.8596 High Similarity NPC324220
0.859 High Similarity NPC94076
0.859 High Similarity NPC182255
0.8589 High Similarity NPC14561
0.8589 High Similarity NPC5379
0.8589 High Similarity NPC77807
0.8589 High Similarity NPC478027
0.8589 High Similarity NPC478223
0.8588 High Similarity NPC470335
0.8588 High Similarity NPC470336
0.8588 High Similarity NPC229051
0.8588 High Similarity NPC470333
0.8588 High Similarity NPC131862
0.8588 High Similarity NPC213052
0.858 High Similarity NPC208806
0.858 High Similarity NPC469405
0.858 High Similarity NPC210942
0.858 High Similarity NPC329844
0.858 High Similarity NPC313717
0.858 High Similarity NPC169990
0.858 High Similarity NPC315306
0.8571 High Similarity NPC76647
0.8571 High Similarity NPC225419
0.8571 High Similarity NPC230848
0.8571 High Similarity NPC478148
0.8563 High Similarity NPC26386
0.8562 High Similarity NPC65589
0.8562 High Similarity NPC97029
0.8562 High Similarity NPC80370
0.8562 High Similarity NPC100985
0.8562 High Similarity NPC97028
0.8562 High Similarity NPC89442
0.8562 High Similarity NPC158338
0.8562 High Similarity NPC288036
0.8555 High Similarity NPC477860
0.8555 High Similarity NPC475161
0.8554 High Similarity NPC472402
0.8545 High Similarity NPC471976
0.8545 High Similarity NPC155302
0.8545 High Similarity NPC84571
0.8545 High Similarity NPC161947
0.8545 High Similarity NPC312993
0.8545 High Similarity NPC186325
0.8544 High Similarity NPC49282
0.8544 High Similarity NPC28632
0.8544 High Similarity NPC478019
0.8537 High Similarity NPC178976
0.8537 High Similarity NPC201127
0.8535 High Similarity NPC167663
0.8528 High Similarity NPC470681
0.8521 High Similarity NPC297195
0.8521 High Similarity NPC222455
0.8521 High Similarity NPC472619
0.8521 High Similarity NPC207574
0.8521 High Similarity NPC291795
0.8519 High Similarity NPC324233
0.8519 High Similarity NPC323626
0.8512 High Similarity NPC272502
0.8512 High Similarity NPC43319
0.8512 High Similarity NPC85047
0.8512 High Similarity NPC17274
0.8512 High Similarity NPC120857
0.8509 High Similarity NPC477914

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472051 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
0.872 High Similarity NPD6959 Discontinued
0.8509 High Similarity NPD4380 Phase 2
0.8443 Intermediate Similarity NPD6232 Discontinued
0.8402 Intermediate Similarity NPD7473 Discontinued
0.8258 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.8242 Intermediate Similarity NPD7819 Suspended
0.8242 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8137 Intermediate Similarity NPD7390 Discontinued
0.8089 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.8086 Intermediate Similarity NPD2532 Approved
0.8086 Intermediate Similarity NPD2533 Approved
0.8086 Intermediate Similarity NPD2534 Approved
0.8084 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8045 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.8023 Intermediate Similarity NPD6166 Phase 2
0.8023 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8023 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7989 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7989 Intermediate Similarity NPD5844 Phase 1
0.7988 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7988 Intermediate Similarity NPD7075 Discontinued
0.7975 Intermediate Similarity NPD1510 Phase 2
0.7975 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7975 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7964 Intermediate Similarity NPD1934 Approved
0.7964 Intermediate Similarity NPD6801 Discontinued
0.7962 Intermediate Similarity NPD1607 Approved
0.7955 Intermediate Similarity NPD6559 Discontinued
0.7933 Intermediate Similarity NPD8150 Discontinued
0.7919 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7895 Intermediate Similarity NPD8151 Discontinued
0.7849 Intermediate Similarity NPD6777 Approved
0.7849 Intermediate Similarity NPD6778 Approved
0.7849 Intermediate Similarity NPD6781 Approved
0.7849 Intermediate Similarity NPD6780 Approved
0.7849 Intermediate Similarity NPD6782 Approved
0.7849 Intermediate Similarity NPD6779 Approved
0.7849 Intermediate Similarity NPD6776 Approved
0.7841 Intermediate Similarity NPD7074 Phase 3
0.7834 Intermediate Similarity NPD1240 Approved
0.7829 Intermediate Similarity NPD3818 Discontinued
0.7826 Intermediate Similarity NPD1549 Phase 2
0.7824 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7811 Intermediate Similarity NPD2801 Approved
0.7811 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7798 Intermediate Similarity NPD7411 Suspended
0.7791 Intermediate Similarity NPD5494 Approved
0.7784 Intermediate Similarity NPD3226 Approved
0.7784 Intermediate Similarity NPD7054 Approved
0.7765 Intermediate Similarity NPD8312 Approved
0.7765 Intermediate Similarity NPD8313 Approved
0.7764 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7764 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.774 Intermediate Similarity NPD7472 Approved
0.7727 Intermediate Similarity NPD3751 Discontinued
0.7725 Intermediate Similarity NPD7698 Approved
0.7725 Intermediate Similarity NPD7697 Approved
0.7725 Intermediate Similarity NPD7435 Discontinued
0.7725 Intermediate Similarity NPD7696 Phase 3
0.7719 Intermediate Similarity NPD3882 Suspended
0.7719 Intermediate Similarity NPD7768 Phase 2
0.7716 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7709 Intermediate Similarity NPD7808 Phase 3
0.7706 Intermediate Similarity NPD1465 Phase 2
0.7702 Intermediate Similarity NPD2796 Approved
0.7697 Intermediate Similarity NPD6797 Phase 2
0.7697 Intermediate Similarity NPD1511 Approved
0.7697 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7684 Intermediate Similarity NPD7871 Phase 2
0.7684 Intermediate Similarity NPD7870 Phase 2
0.7674 Intermediate Similarity NPD3749 Approved
0.7669 Intermediate Similarity NPD2800 Approved
0.7661 Intermediate Similarity NPD5402 Approved
0.7656 Intermediate Similarity NPD7701 Phase 2
0.7654 Intermediate Similarity NPD7251 Discontinued
0.7633 Intermediate Similarity NPD6599 Discontinued
0.7625 Intermediate Similarity NPD6651 Approved
0.7622 Intermediate Similarity NPD3750 Approved
0.7605 Intermediate Similarity NPD1512 Approved
0.7593 Intermediate Similarity NPD2935 Discontinued
0.7581 Intermediate Similarity NPD6535 Approved
0.7581 Intermediate Similarity NPD6534 Approved
0.7577 Intermediate Similarity NPD7874 Approved
0.7577 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7558 Intermediate Similarity NPD3817 Phase 2
0.7553 Intermediate Similarity NPD7699 Phase 2
0.7553 Intermediate Similarity NPD7700 Phase 2
0.7545 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7538 Intermediate Similarity NPD7801 Approved
0.7514 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5710 Approved
0.75 Intermediate Similarity NPD5711 Approved
0.7487 Intermediate Similarity NPD6823 Phase 2
0.7485 Intermediate Similarity NPD6799 Approved
0.7456 Intermediate Similarity NPD5403 Approved
0.7449 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7449 Intermediate Similarity NPD7783 Phase 2
0.7446 Intermediate Similarity NPD8434 Phase 2
0.7442 Intermediate Similarity NPD37 Approved
0.7439 Intermediate Similarity NPD2346 Discontinued
0.741 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.741 Intermediate Similarity NPD4628 Phase 3
0.7409 Intermediate Similarity NPD8320 Phase 1
0.7409 Intermediate Similarity NPD8319 Approved
0.7401 Intermediate Similarity NPD3787 Discontinued
0.7391 Intermediate Similarity NPD943 Approved
0.7378 Intermediate Similarity NPD6100 Approved
0.7378 Intermediate Similarity NPD5406 Approved
0.7378 Intermediate Similarity NPD6099 Approved
0.7378 Intermediate Similarity NPD5405 Approved
0.7378 Intermediate Similarity NPD5408 Approved
0.7378 Intermediate Similarity NPD5404 Approved
0.7368 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD920 Approved
0.7337 Intermediate Similarity NPD5401 Approved
0.7333 Intermediate Similarity NPD7228 Approved
0.733 Intermediate Similarity NPD6234 Discontinued
0.7317 Intermediate Similarity NPD3748 Approved
0.7314 Intermediate Similarity NPD4966 Approved
0.7314 Intermediate Similarity NPD4967 Phase 2
0.7314 Intermediate Similarity NPD4965 Approved
0.7308 Intermediate Similarity NPD5953 Discontinued
0.7305 Intermediate Similarity NPD7003 Approved
0.7305 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7278 Intermediate Similarity NPD1470 Approved
0.7273 Intermediate Similarity NPD1551 Phase 2
0.7267 Intermediate Similarity NPD7458 Discontinued
0.7263 Intermediate Similarity NPD3926 Phase 2
0.7249 Intermediate Similarity NPD6212 Phase 3
0.7249 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7249 Intermediate Similarity NPD6213 Phase 3
0.7246 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7229 Intermediate Similarity NPD2344 Approved
0.7212 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7206 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.7205 Intermediate Similarity NPD4625 Phase 3
0.7198 Intermediate Similarity NPD7286 Phase 2
0.7151 Intermediate Similarity NPD1247 Approved
0.7143 Intermediate Similarity NPD1243 Approved
0.7135 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7135 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7135 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7135 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD230 Phase 1
0.7113 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7108 Intermediate Similarity NPD2799 Discontinued
0.7062 Intermediate Similarity NPD8285 Discontinued
0.7059 Intermediate Similarity NPD2309 Approved
0.7052 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD919 Approved
0.7033 Intermediate Similarity NPD8059 Phase 3
0.7033 Intermediate Similarity NPD8058 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD4363 Phase 3
0.7031 Intermediate Similarity NPD4360 Phase 2
0.7025 Intermediate Similarity NPD1201 Approved
0.702 Intermediate Similarity NPD7211 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD3300 Phase 2
0.7017 Intermediate Similarity NPD7229 Phase 3
0.7006 Intermediate Similarity NPD8455 Phase 2
0.6994 Remote Similarity NPD3027 Phase 3
0.6989 Remote Similarity NPD7685 Pre-registration
0.6989 Remote Similarity NPD7240 Approved
0.6985 Remote Similarity NPD7584 Approved
0.6961 Remote Similarity NPD7199 Phase 2
0.6959 Remote Similarity NPD6190 Approved
0.6957 Remote Similarity NPD7177 Discontinued
0.6957 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6951 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6951 Remote Similarity NPD2313 Discontinued
0.6951 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6951 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6943 Remote Similarity NPD1651 Approved
0.6941 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6914 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6914 Remote Similarity NPD2798 Approved
0.691 Remote Similarity NPD5761 Phase 2
0.691 Remote Similarity NPD5760 Phase 2
0.6897 Remote Similarity NPD6273 Approved
0.6894 Remote Similarity NPD1283 Approved
0.6875 Remote Similarity NPD3972 Approved
0.6867 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6867 Remote Similarity NPD1613 Approved
0.6864 Remote Similarity NPD2438 Suspended
0.6851 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6848 Remote Similarity NPD3764 Approved
0.684 Remote Similarity NPD7654 Discontinued
0.6832 Remote Similarity NPD4749 Approved
0.6829 Remote Similarity NPD4908 Phase 1
0.6829 Remote Similarity NPD7930 Approved
0.6824 Remote Similarity NPD1471 Phase 3
0.6823 Remote Similarity NPD4287 Approved
0.6805 Remote Similarity NPD7033 Discontinued
0.6802 Remote Similarity NPD8166 Discontinued
0.6794 Remote Similarity NPD7907 Approved
0.6793 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6778 Remote Similarity NPD4288 Approved
0.6772 Remote Similarity NPD5026 Approved
0.6772 Remote Similarity NPD4954 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3335039
ZINC  

Physicochemical Properties

Molecular Weight:  606.17
ALogP:  -2.7918
MLogP:  3.66
XLogP:  -1.942
# Rotatable Bonds:  13
Polar Surface Area:  208.12
# H-Bond Aceptor:  8
# H-Bond Donor:  6
# Rings:  6
# Heavy Atoms:  44

Download Data

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