Natural Product: NPC477991

Natural Product ID:  NPC477991
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C48H38O21
Standard InCHIKey:  XYZZDUHWDNYLFK-ZSSKLDDPSA-N
Standard InCHI:  InChI=1S/C48H38O21/c1-11-7-12-19(26(34(11)52)25-18(69-6)10-15(51)22-29(25)40(58)33-31(38(22)56)42(60)46(64)48(3,66)44(33)62)36(54)20-13(49)8-16(67-4)23(27(20)35(12)53)24-17(68-5)9-14(50)21-28(24)39(57)32-30(37(21)55)41(59)45(63)47(2,65)43(32)61/h7-10,41,43,45-46,49-52,59-66H,1-6H3/t41-,43+,45+,46+,47-,48-/m0/s1
Canonical SMILES:  COc1cc(O)c2c(c1c1c(OC)cc(c3c1C(=O)c1cc(C)c(c(c1C3=O)c1c(OC)cc(c3c1C(=O)C1=C(O)[C@]([C@@H](C(=C1C3=O)O)O)(C)O)O)O)O)C(=O)C1=C(C2=O)[C@H](O)[C@H]([C@@]([C@@H]1O)(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
NPO16860 Stemphylium globuliferum Species Pleosporaceae Eukaryota isolated from fresh Juncus acutus Lake Wadi el Natrun, Egypt 2012-NOV PMID[25010124]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1864 Cell Line L5178Y Mus musculus IC50 > 10000 nM 25010124
NPT1864 Cell Line L5178Y Mus musculus GI = 0 % 25010124
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 64 ug/ml 25010124
NPT19 Organism Escherichia coli Escherichia coli MIC > 64 ug/ml 25010124
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 64 ug/ml 25010124

  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 NPC477991 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 NPC477992
0.9691 High Similarity NPC105414
0.9691 High Similarity NPC472058
0.9691 High Similarity NPC324522
0.9691 High Similarity NPC470341
0.9691 High Similarity NPC234497
0.9448 High Similarity NPC472051
0.9448 High Similarity NPC472057
0.9387 High Similarity NPC472053
0.9325 High Similarity NPC472059
0.9321 High Similarity NPC472060
0.9321 High Similarity NPC470342
0.9321 High Similarity NPC472052
0.9141 High Similarity NPC324736
0.9053 High Similarity NPC477836
0.9042 High Similarity NPC477835
0.903 High Similarity NPC472261
0.9012 High Similarity NPC155686
0.8982 High Similarity NPC469664
0.8957 High Similarity NPC66508
0.8957 High Similarity NPC226656
0.8914 High Similarity NPC87583
0.8889 High Similarity NPC470569
0.8889 High Similarity NPC46882
0.8889 High Similarity NPC132990
0.8834 High Similarity NPC470340
0.8827 High Similarity NPC147735
0.8827 High Similarity NPC470568
0.8817 High Similarity NPC178173
0.8802 High Similarity NPC189552
0.8802 High Similarity NPC273467
0.8793 High Similarity NPC114257
0.8793 High Similarity NPC299149
0.8793 High Similarity NPC277710
0.8793 High Similarity NPC153578
0.8779 High Similarity NPC154986
0.875 High Similarity NPC15374
0.8743 High Similarity NPC284495
0.8743 High Similarity NPC186325
0.8743 High Similarity NPC476506
0.8743 High Similarity NPC312993
0.8736 High Similarity NPC470334
0.8735 High Similarity NPC208258
0.8727 High Similarity NPC68727
0.872 High Similarity NPC470338
0.872 High Similarity NPC113608
0.872 High Similarity NPC268992
0.872 High Similarity NPC51824
0.872 High Similarity NPC43345
0.872 High Similarity NPC180944
0.872 High Similarity NPC470337
0.8712 High Similarity NPC255641
0.8712 High Similarity NPC290954
0.8706 High Similarity NPC251336
0.8701 High Similarity NPC473686
0.8701 High Similarity NPC229817
0.8701 High Similarity NPC475220
0.8701 High Similarity NPC221140
0.8701 High Similarity NPC475352
0.8693 High Similarity NPC473717
0.8693 High Similarity NPC475662
0.8693 High Similarity NPC473631
0.8693 High Similarity NPC293227
0.8693 High Similarity NPC313452
0.869 High Similarity NPC137232
0.869 High Similarity NPC219686
0.869 High Similarity NPC18380
0.8683 High Similarity NPC228654
0.8683 High Similarity NPC177650
0.8678 High Similarity NPC46958
0.8671 High Similarity NPC469393
0.8659 High Similarity NPC476551
0.8659 High Similarity NPC476552
0.8659 High Similarity NPC476553
0.8655 High Similarity NPC253730
0.8655 High Similarity NPC286230
0.8655 High Similarity NPC76647
0.865 High Similarity NPC477221
0.8642 High Similarity NPC34802
0.8642 High Similarity NPC190648
0.8642 High Similarity NPC312929
0.8642 High Similarity NPC37709
0.8642 High Similarity NPC126767
0.8642 High Similarity NPC245584
0.8642 High Similarity NPC118027
0.8642 High Similarity NPC56433
0.8642 High Similarity NPC289042
0.8642 High Similarity NPC290194
0.8636 High Similarity NPC208069
0.8636 High Similarity NPC315221
0.8631 High Similarity NPC470810
0.8631 High Similarity NPC195136
0.8631 High Similarity NPC292863
0.8631 High Similarity NPC184326
0.8629 High Similarity NPC477683
0.8629 High Similarity NPC477682
0.8614 High Similarity NPC37253
0.8614 High Similarity NPC79375
0.8613 High Similarity NPC271385
0.8613 High Similarity NPC76128
0.8613 High Similarity NPC30432
0.8613 High Similarity NPC473113
0.8613 High Similarity NPC111536
0.8613 High Similarity NPC5029
0.8606 High Similarity NPC40356
0.8606 High Similarity NPC154683
0.8605 High Similarity NPC300307
0.8605 High Similarity NPC54903
0.8605 High Similarity NPC469486
0.8605 High Similarity NPC264063
0.8605 High Similarity NPC286074
0.8598 High Similarity NPC294646
0.8598 High Similarity NPC225854
0.8596 High Similarity NPC469394
0.8588 High Similarity NPC290160
0.8588 High Similarity NPC473009
0.858 High Similarity NPC185275
0.8571 High Similarity NPC105584
0.8571 High Similarity NPC15815
0.8571 High Similarity NPC55443
0.8571 High Similarity NPC216307
0.8571 High Similarity NPC475233
0.8571 High Similarity NPC51760
0.8571 High Similarity NPC18699
0.8571 High Similarity NPC475246
0.8571 High Similarity NPC195167
0.8571 High Similarity NPC90497
0.8563 High Similarity NPC472054
0.8563 High Similarity NPC470333
0.8563 High Similarity NPC98776
0.8563 High Similarity NPC472050
0.8563 High Similarity NPC85368
0.8563 High Similarity NPC470336
0.8563 High Similarity NPC470335
0.8554 High Similarity NPC107109
0.8554 High Similarity NPC324447
0.8545 High Similarity NPC149526
0.8545 High Similarity NPC474417
0.8545 High Similarity NPC478148
0.8538 High Similarity NPC472049
0.8538 High Similarity NPC473010
0.8538 High Similarity NPC169471
0.8538 High Similarity NPC26386
0.8537 High Similarity NPC329933
0.8531 High Similarity NPC477860
0.8531 High Similarity NPC475161
0.8529 High Similarity NPC149389
0.8529 High Similarity NPC473012
0.8523 High Similarity NPC265380
0.8523 High Similarity NPC471789
0.8521 High Similarity NPC472055
0.8521 High Similarity NPC226462
0.8521 High Similarity NPC98023
0.8519 High Similarity NPC34482
0.8514 High Similarity NPC300657
0.8514 High Similarity NPC68381
0.8514 High Similarity NPC3718
0.8512 High Similarity NPC37543
0.8512 High Similarity NPC257166
0.8512 High Similarity NPC474637
0.8512 High Similarity NPC199463
0.8508 High Similarity NPC264302
0.8506 High Similarity NPC477529
0.8506 High Similarity NPC4200
0.8497 Intermediate Similarity NPC53252
0.8492 Intermediate Similarity NPC112380
0.8488 Intermediate Similarity NPC85047
0.8488 Intermediate Similarity NPC120857
0.8488 Intermediate Similarity NPC17274
0.8485 Intermediate Similarity NPC477914
0.8483 Intermediate Similarity NPC478001
0.8483 Intermediate Similarity NPC150977
0.848 Intermediate Similarity NPC476505
0.8476 Intermediate Similarity NPC152233
0.8475 Intermediate Similarity NPC324742
0.8471 Intermediate Similarity NPC301256
0.8471 Intermediate Similarity NPC312273
0.8466 Intermediate Similarity NPC289876
0.8466 Intermediate Similarity NPC470570
0.8462 Intermediate Similarity NPC470339
0.8462 Intermediate Similarity NPC472617
0.8462 Intermediate Similarity NPC51247
0.8457 Intermediate Similarity NPC19896
0.8457 Intermediate Similarity NPC227841
0.8457 Intermediate Similarity NPC203751
0.8457 Intermediate Similarity NPC48762
0.8457 Intermediate Similarity NPC131862
0.8457 Intermediate Similarity NPC244691
0.8457 Intermediate Similarity NPC229051
0.8457 Intermediate Similarity NPC213052
0.8453 Intermediate Similarity NPC314672
0.8452 Intermediate Similarity NPC78492
0.8452 Intermediate Similarity NPC54830
0.8452 Intermediate Similarity NPC478223
0.8452 Intermediate Similarity NPC56049
0.8452 Intermediate Similarity NPC14561
0.8452 Intermediate Similarity NPC77807
0.8452 Intermediate Similarity NPC208152
0.8452 Intermediate Similarity NPC5379
0.8448 Intermediate Similarity NPC241387

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477991 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
0.8802 High Similarity NPD6959 Discontinued
0.8488 Intermediate Similarity NPD7473 Discontinued
0.8457 Intermediate Similarity NPD7390 Discontinued
0.8436 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD6232 Discontinued
0.8343 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.8263 Intermediate Similarity NPD8151 Discontinued
0.8263 Intermediate Similarity NPD4380 Phase 2
0.8258 Intermediate Similarity NPD8313 Approved
0.8258 Intermediate Similarity NPD8312 Approved
0.8176 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8118 Intermediate Similarity NPD7819 Suspended
0.8114 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.8023 Intermediate Similarity NPD7768 Phase 2
0.8012 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8011 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8011 Intermediate Similarity NPD6166 Phase 2
0.8011 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7989 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7978 Intermediate Similarity NPD5844 Phase 1
0.7964 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7963 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7958 Intermediate Similarity NPD7871 Phase 2
0.7958 Intermediate Similarity NPD7870 Phase 2
0.7923 Intermediate Similarity NPD8150 Discontinued
0.7877 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7874 Intermediate Similarity NPD7075 Discontinued
0.7857 Intermediate Similarity NPD2533 Approved
0.7857 Intermediate Similarity NPD2534 Approved
0.7857 Intermediate Similarity NPD2532 Approved
0.7845 Intermediate Similarity NPD6559 Discontinued
0.7842 Intermediate Similarity NPD6778 Approved
0.7842 Intermediate Similarity NPD6781 Approved
0.7842 Intermediate Similarity NPD6780 Approved
0.7842 Intermediate Similarity NPD6782 Approved
0.7842 Intermediate Similarity NPD6777 Approved
0.7842 Intermediate Similarity NPD6779 Approved
0.7842 Intermediate Similarity NPD6776 Approved
0.7816 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7812 Intermediate Similarity NPD7696 Phase 3
0.7812 Intermediate Similarity NPD7435 Discontinued
0.7812 Intermediate Similarity NPD7698 Approved
0.7812 Intermediate Similarity NPD7697 Approved
0.7791 Intermediate Similarity NPD7411 Suspended
0.7771 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7771 Intermediate Similarity NPD3749 Approved
0.7751 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7751 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7746 Intermediate Similarity NPD1934 Approved
0.7744 Intermediate Similarity NPD1510 Phase 2
0.7744 Intermediate Similarity NPD7701 Phase 2
0.7735 Intermediate Similarity NPD7472 Approved
0.7735 Intermediate Similarity NPD7074 Phase 3
0.773 Intermediate Similarity NPD1607 Approved
0.7705 Intermediate Similarity NPD7808 Phase 3
0.7701 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.768 Intermediate Similarity NPD7054 Approved
0.7674 Intermediate Similarity NPD3226 Approved
0.7665 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7665 Intermediate Similarity NPD7874 Approved
0.765 Intermediate Similarity NPD7251 Discontinued
0.7644 Intermediate Similarity NPD6801 Discontinued
0.7644 Intermediate Similarity NPD7700 Phase 2
0.7644 Intermediate Similarity NPD7699 Phase 2
0.7626 Intermediate Similarity NPD7801 Approved
0.7624 Intermediate Similarity NPD3818 Discontinued
0.7624 Intermediate Similarity NPD3751 Discontinued
0.7607 Intermediate Similarity NPD1240 Approved
0.7605 Intermediate Similarity NPD1549 Phase 2
0.76 Intermediate Similarity NPD2801 Approved
0.7596 Intermediate Similarity NPD6797 Phase 2
0.759 Intermediate Similarity NPD5406 Approved
0.759 Intermediate Similarity NPD5408 Approved
0.759 Intermediate Similarity NPD5405 Approved
0.759 Intermediate Similarity NPD5404 Approved
0.7584 Intermediate Similarity NPD5494 Approved
0.7579 Intermediate Similarity NPD6535 Approved
0.7579 Intermediate Similarity NPD6534 Approved
0.7577 Intermediate Similarity NPD6823 Phase 2
0.7545 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7545 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7538 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7538 Intermediate Similarity NPD7783 Phase 2
0.7515 Intermediate Similarity NPD7003 Approved
0.7514 Intermediate Similarity NPD3882 Suspended
0.75 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD8319 Approved
0.75 Intermediate Similarity NPD8320 Phase 1
0.7485 Intermediate Similarity NPD2796 Approved
0.7485 Intermediate Similarity NPD1511 Approved
0.7471 Intermediate Similarity NPD7458 Discontinued
0.7463 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.7458 Intermediate Similarity NPD5402 Approved
0.7447 Intermediate Similarity NPD8434 Phase 2
0.7429 Intermediate Similarity NPD6599 Discontinued
0.7412 Intermediate Similarity NPD3750 Approved
0.741 Intermediate Similarity NPD6651 Approved
0.7403 Intermediate Similarity NPD3787 Discontinued
0.7401 Intermediate Similarity NPD1465 Phase 2
0.7401 Intermediate Similarity NPD8455 Phase 2
0.7399 Intermediate Similarity NPD1512 Approved
0.7381 Intermediate Similarity NPD2935 Discontinued
0.7371 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD3817 Phase 2
0.7353 Intermediate Similarity NPD2800 Approved
0.7345 Intermediate Similarity NPD37 Approved
0.7337 Intermediate Similarity NPD7228 Approved
0.7326 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD5710 Approved
0.7308 Intermediate Similarity NPD5711 Approved
0.7302 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD6799 Approved
0.7278 Intermediate Similarity NPD6100 Approved
0.7278 Intermediate Similarity NPD6099 Approved
0.7257 Intermediate Similarity NPD5403 Approved
0.7254 Intermediate Similarity NPD6213 Phase 3
0.7254 Intermediate Similarity NPD6212 Phase 3
0.7254 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7251 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7238 Intermediate Similarity NPD6234 Discontinued
0.7235 Intermediate Similarity NPD2346 Discontinued
0.7231 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD4966 Approved
0.7222 Intermediate Similarity NPD4965 Approved
0.7222 Intermediate Similarity NPD4967 Phase 2
0.7209 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD4628 Phase 3
0.7209 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7186 Intermediate Similarity NPD943 Approved
0.7178 Intermediate Similarity NPD1470 Approved
0.7174 Intermediate Similarity NPD3926 Phase 2
0.7151 Intermediate Similarity NPD7177 Discontinued
0.7143 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5401 Approved
0.7135 Intermediate Similarity NPD2344 Approved
0.7128 Intermediate Similarity NPD5953 Discontinued
0.7123 Intermediate Similarity NPD8059 Phase 3
0.7123 Intermediate Similarity NPD8058 Clinical (unspecified phase)
0.712 Intermediate Similarity NPD7229 Phase 3
0.7118 Intermediate Similarity NPD3748 Approved
0.709 Intermediate Similarity NPD7240 Approved
0.7089 Intermediate Similarity NPD7654 Discontinued
0.7076 Intermediate Similarity NPD1551 Phase 2
0.7071 Intermediate Similarity NPD8285 Discontinued
0.7062 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7062 Intermediate Similarity NPD920 Approved
0.7035 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD7211 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD7286 Phase 2
0.7018 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD8166 Discontinued
0.7006 Intermediate Similarity NPD4625 Phase 3
0.6973 Remote Similarity NPD1247 Approved
0.6973 Remote Similarity NPD7199 Phase 2
0.6971 Remote Similarity NPD2309 Approved
0.6968 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6964 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6963 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6954 Remote Similarity NPD1243 Approved
0.6949 Remote Similarity NPD642 Clinical (unspecified phase)
0.6941 Remote Similarity NPD230 Phase 1
0.6933 Remote Similarity NPD1201 Approved
0.6923 Remote Similarity NPD4287 Approved
0.6923 Remote Similarity NPD5761 Phase 2
0.6923 Remote Similarity NPD5760 Phase 2
0.6919 Remote Similarity NPD2799 Discontinued
0.6912 Remote Similarity NPD7584 Approved
0.6911 Remote Similarity NPD7685 Pre-registration
0.691 Remote Similarity NPD6273 Approved
0.6875 Remote Similarity NPD6190 Approved
0.6869 Remote Similarity NPD4360 Phase 2
0.6869 Remote Similarity NPD4363 Phase 3
0.6865 Remote Similarity NPD919 Approved
0.6864 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6864 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6864 Remote Similarity NPD3764 Approved
0.6845 Remote Similarity NPD4908 Phase 1
0.6836 Remote Similarity NPD643 Clinical (unspecified phase)
0.6836 Remote Similarity NPD3300 Phase 2
0.6826 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6809 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6805 Remote Similarity NPD3027 Phase 3
0.6791 Remote Similarity NPD8127 Discontinued
0.6765 Remote Similarity NPD2313 Discontinued
0.6762 Remote Similarity NPD7930 Approved
0.6761 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6748 Remote Similarity NPD1651 Approved
0.6729 Remote Similarity NPD7907 Approved
0.6726 Remote Similarity NPD2798 Approved
0.6707 Remote Similarity NPD1283 Approved
0.6701 Remote Similarity NPD8453 Clinical (unspecified phase)
0.6687 Remote Similarity NPD3972 Approved
0.6686 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6686 Remote Similarity NPD1613 Approved
0.6686 Remote Similarity NPD2438 Suspended
0.6685 Remote Similarity NPD6844 Discontinued
0.6683 Remote Similarity NPD7680 Approved
0.6667 Remote Similarity NPD6973 Clinical (unspecified phase)
0.6651 Remote Similarity NPD8366 Approved
0.665 Remote Similarity NPD7237 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3314165
ZINC  

Physicochemical Properties

Molecular Weight:  950.19
ALogP:  -6.0968
MLogP:  4.43
XLogP:  -2.075
# Rotatable Bonds:  23
Polar Surface Area:  372.87
# H-Bond Aceptor:  14
# H-Bond Donor:  12
# Rings:  9
# Heavy Atoms:  69

Download Data

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