Natural Product: NPC475565

Natural Product ID:  NPC475565
Common Name:   Edulirin B
IUPAC Name:  
Synonyms:   edulirin B
Molecular Formula:   C36H40N2O9
Standard InCHIKey:  OGUVNAOFGVQDDN-RFUDJDMXSA-N
Standard InCHI:  InChI=1S/C36H40N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)35(42)29-24(18-25-31(32(29)44-4)46-19-45-25)47-36(30,34(35)41)22-12-14-23(43-3)15-13-22/h5-7,9-10,12-15,18,20,26,28,30,34,41-42H,8,11,16-17,19H2,1-4H3,(H,37,39)/t26?,28-,30+,34+,35-,36+/m1/s1
Canonical SMILES:  COc1ccc(cc1)[C@]12Oc3cc4OCOc4c(c3[C@@]([C@@H]2O)([C@@H]([C@H]1C(=O)N1CCCC1N=C(CC(C)C)O)c1ccccc1)O)OC
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
NPO3902 Aglaia edulis Species Meliaceae Eukaryota PMID[17190457]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1034 Cell Line Lu1 Homo sapiens ED50 > 5 ug/ml 22194678
NPT83 Cell Line MCF7 Homo sapiens ED50 > 5 ug/ml 18625772
NPT858 Cell Line LNCaP Homo sapiens ED50 > 5 ug/ml 18809936
NPT737 Cell Line HUVEC Homo sapiens ED50 > 5 ug/ml 18809936

  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 NPC475565 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 NPC475349
1.0 High Similarity NPC475292
0.9899 High Similarity NPC475442
0.985 High Similarity NPC475624
0.9554 High Similarity NPC470846
0.915 High Similarity NPC293347
0.9146 High Similarity NPC79130
0.9091 High Similarity NPC235698
0.905 High Similarity NPC258128
0.895 High Similarity NPC169605
0.8737 High Similarity NPC308709
0.8433 Intermediate Similarity NPC470847
0.8303 Intermediate Similarity NPC5674
0.8283 Intermediate Similarity NPC206061
0.815 Intermediate Similarity NPC236089
0.81 Intermediate Similarity NPC29587
0.805 Intermediate Similarity NPC23593
0.8 Intermediate Similarity NPC107739
0.796 Intermediate Similarity NPC263955
0.786 Intermediate Similarity NPC14390
0.7811 Intermediate Similarity NPC271755
0.7811 Intermediate Similarity NPC254071
0.7811 Intermediate Similarity NPC222665
0.7811 Intermediate Similarity NPC149502
0.781 Intermediate Similarity NPC123859
0.7751 Intermediate Similarity NPC470646
0.7714 Intermediate Similarity NPC144314
0.7696 Intermediate Similarity NPC197125
0.7689 Intermediate Similarity NPC242728
0.7678 Intermediate Similarity NPC50548
0.7667 Intermediate Similarity NPC149962
0.7619 Intermediate Similarity NPC471563
0.7612 Intermediate Similarity NPC475621
0.7588 Intermediate Similarity NPC470936
0.7476 Intermediate Similarity NPC470642
0.7475 Intermediate Similarity NPC189730
0.745 Intermediate Similarity NPC310399
0.745 Intermediate Similarity NPC73422
0.7431 Intermediate Similarity NPC80472
0.7424 Intermediate Similarity NPC164152
0.7413 Intermediate Similarity NPC90336
0.74 Intermediate Similarity NPC209473
0.74 Intermediate Similarity NPC329743
0.7361 Intermediate Similarity NPC475654
0.7346 Intermediate Similarity NPC29531
0.7323 Intermediate Similarity NPC87363
0.7321 Intermediate Similarity NPC229234
0.7302 Intermediate Similarity NPC281629
0.7281 Intermediate Similarity NPC476661
0.7269 Intermediate Similarity NPC83019
0.7248 Intermediate Similarity NPC476662
0.7238 Intermediate Similarity NPC241196
0.7222 Intermediate Similarity NPC204580
0.722 Intermediate Similarity NPC222531
0.7217 Intermediate Similarity NPC473883
0.7206 Intermediate Similarity NPC476244
0.7204 Intermediate Similarity NPC276120
0.7202 Intermediate Similarity NPC471031
0.7202 Intermediate Similarity NPC469689
0.7196 Intermediate Similarity NPC473716
0.7196 Intermediate Similarity NPC319549
0.7196 Intermediate Similarity NPC475597
0.7178 Intermediate Similarity NPC220462
0.7177 Intermediate Similarity NPC105137
0.717 Intermediate Similarity NPC6709
0.717 Intermediate Similarity NPC18306
0.7149 Intermediate Similarity NPC82056
0.7129 Intermediate Similarity NPC223375
0.7129 Intermediate Similarity NPC475825
0.7129 Intermediate Similarity NPC261254
0.7117 Intermediate Similarity NPC475768
0.7115 Intermediate Similarity NPC472381
0.7115 Intermediate Similarity NPC472383
0.7109 Intermediate Similarity NPC156635
0.7109 Intermediate Similarity NPC257714
0.7108 Intermediate Similarity NPC476337
0.7101 Intermediate Similarity NPC476277
0.7101 Intermediate Similarity NPC113093
0.71 Intermediate Similarity NPC51543
0.71 Intermediate Similarity NPC56184
0.7089 Intermediate Similarity NPC34780
0.7085 Intermediate Similarity NPC474560
0.7083 Intermediate Similarity NPC24260
0.7081 Intermediate Similarity NPC22195
0.7081 Intermediate Similarity NPC293004
0.7081 Intermediate Similarity NPC183357
0.7081 Intermediate Similarity NPC265214
0.7081 Intermediate Similarity NPC44558
0.7081 Intermediate Similarity NPC105511
0.7081 Intermediate Similarity NPC21190
0.7081 Intermediate Similarity NPC212748
0.7079 Intermediate Similarity NPC186316
0.7075 Intermediate Similarity NPC472387
0.7073 Intermediate Similarity NPC115624
0.7073 Intermediate Similarity NPC288149
0.7073 Intermediate Similarity NPC152424
0.7073 Intermediate Similarity NPC100465
0.7067 Intermediate Similarity NPC135345
0.7067 Intermediate Similarity NPC93099
0.7062 Intermediate Similarity NPC472607
0.7062 Intermediate Similarity NPC475244
0.7062 Intermediate Similarity NPC102028
0.7061 Intermediate Similarity NPC38964
0.7059 Intermediate Similarity NPC286135
0.7056 Intermediate Similarity NPC35924
0.7056 Intermediate Similarity NPC199172
0.7056 Intermediate Similarity NPC230098
0.7048 Intermediate Similarity NPC205076
0.7048 Intermediate Similarity NPC315253
0.7048 Intermediate Similarity NPC235575
0.7048 Intermediate Similarity NPC472386
0.7048 Intermediate Similarity NPC307518
0.7048 Intermediate Similarity NPC475155
0.7048 Intermediate Similarity NPC48773
0.7048 Intermediate Similarity NPC470685
0.7048 Intermediate Similarity NPC267254
0.7044 Intermediate Similarity NPC478055
0.704 Intermediate Similarity NPC476500
0.7039 Intermediate Similarity NPC90984
0.7039 Intermediate Similarity NPC469575
0.7033 Intermediate Similarity NPC93337
0.7033 Intermediate Similarity NPC58053
0.7033 Intermediate Similarity NPC170675
0.7033 Intermediate Similarity NPC210042
0.7033 Intermediate Similarity NPC475942
0.7033 Intermediate Similarity NPC201292
0.7033 Intermediate Similarity NPC105025
0.7033 Intermediate Similarity NPC471457
0.7033 Intermediate Similarity NPC469931
0.7033 Intermediate Similarity NPC45638
0.7033 Intermediate Similarity NPC67424
0.7033 Intermediate Similarity NPC112755
0.7033 Intermediate Similarity NPC226294
0.7033 Intermediate Similarity NPC95855
0.7033 Intermediate Similarity NPC186807
0.703 Intermediate Similarity NPC136757
0.7028 Intermediate Similarity NPC67629
0.7028 Intermediate Similarity NPC473562
0.7028 Intermediate Similarity NPC79736
0.7024 Intermediate Similarity NPC96593
0.7024 Intermediate Similarity NPC119910
0.7022 Intermediate Similarity NPC476496
0.7019 Intermediate Similarity NPC306475
0.7018 Intermediate Similarity NPC33256
0.7014 Intermediate Similarity NPC329816
0.7014 Intermediate Similarity NPC172033
0.7014 Intermediate Similarity NPC239549
0.7014 Intermediate Similarity NPC175230
0.7014 Intermediate Similarity NPC204693
0.7014 Intermediate Similarity NPC51774
0.7014 Intermediate Similarity NPC88560
0.7014 Intermediate Similarity NPC316539
0.7014 Intermediate Similarity NPC236191
0.701 Intermediate Similarity NPC19947
0.701 Intermediate Similarity NPC207584
0.7009 Intermediate Similarity NPC469371
0.7005 Intermediate Similarity NPC116759
0.7005 Intermediate Similarity NPC470178
0.7005 Intermediate Similarity NPC473618
0.7005 Intermediate Similarity NPC14294
0.7 Intermediate Similarity NPC471416
0.7 Intermediate Similarity NPC474434
0.7 Intermediate Similarity NPC52353
0.7 Intermediate Similarity NPC179240
0.7 Intermediate Similarity NPC477883
0.7 Intermediate Similarity NPC238140
0.7 Intermediate Similarity NPC34287
0.7 Intermediate Similarity NPC91043
0.7 Intermediate Similarity NPC194483
0.7 Intermediate Similarity NPC224462
0.6995 Remote Similarity NPC476621
0.6995 Remote Similarity NPC476619
0.6995 Remote Similarity NPC67302
0.6995 Remote Similarity NPC476618
0.6995 Remote Similarity NPC476623
0.6995 Remote Similarity NPC475261
0.6995 Remote Similarity NPC267549
0.6995 Remote Similarity NPC476620
0.6995 Remote Similarity NPC138083
0.6995 Remote Similarity NPC476622
0.699 Remote Similarity NPC155754
0.699 Remote Similarity NPC124747
0.6986 Remote Similarity NPC185498
0.6986 Remote Similarity NPC208818
0.6986 Remote Similarity NPC45618
0.6986 Remote Similarity NPC42892
0.6986 Remote Similarity NPC58716
0.6986 Remote Similarity NPC146792
0.6982 Remote Similarity NPC2173
0.6982 Remote Similarity NPC202771
0.6982 Remote Similarity NPC328700
0.6982 Remote Similarity NPC119818
0.6981 Remote Similarity NPC84482
0.6981 Remote Similarity NPC142996
0.6981 Remote Similarity NPC169645
0.698 Remote Similarity NPC473236
0.6978 Remote Similarity NPC94687
0.6978 Remote Similarity NPC106840
0.6978 Remote Similarity NPC476495
0.6977 Remote Similarity NPC150977

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475565 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
0.7404 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.7327 Intermediate Similarity NPD7199 Phase 2
0.7198 Intermediate Similarity NPD8059 Phase 3
0.7198 Intermediate Similarity NPD8058 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD7296 Approved
0.7171 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7156 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7123 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD7827 Phase 1
0.7062 Intermediate Similarity NPD7549 Discontinued
0.7035 Intermediate Similarity NPD7801 Approved
0.701 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD7584 Approved
0.6986 Remote Similarity NPD7228 Approved
0.6982 Remote Similarity NPD5006 Approved
0.6982 Remote Similarity NPD5005 Approved
0.6961 Remote Similarity NPD4967 Phase 2
0.6961 Remote Similarity NPD4965 Approved
0.6961 Remote Similarity NPD4966 Approved
0.6941 Remote Similarity NPD7667 Clinical (unspecified phase)
0.6934 Remote Similarity NPD7685 Pre-registration
0.6919 Remote Similarity NPD7074 Phase 3
0.6905 Remote Similarity NPD3818 Discontinued
0.6903 Remote Similarity NPD7701 Phase 2
0.6898 Remote Similarity NPD7243 Clinical (unspecified phase)
0.6893 Remote Similarity NPD6234 Discontinued
0.6886 Remote Similarity NPD7783 Phase 2
0.6886 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6884 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6875 Remote Similarity NPD7497 Discontinued
0.6872 Remote Similarity NPD7054 Approved
0.6869 Remote Similarity NPD7281 Phase 3
0.6869 Remote Similarity NPD7280 Phase 3
0.6861 Remote Similarity NPD2493 Approved
0.6861 Remote Similarity NPD2494 Approved
0.6844 Remote Similarity NPD4583 Approved
0.6844 Remote Similarity NPD4582 Approved
0.6842 Remote Similarity NPD8051 Clinical (unspecified phase)
0.684 Remote Similarity NPD7472 Approved
0.6833 Remote Similarity NPD2975 Approved
0.6833 Remote Similarity NPD2974 Approved
0.6833 Remote Similarity NPD2973 Approved
0.6822 Remote Similarity NPD7808 Phase 3
0.6822 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6822 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6816 Remote Similarity NPD4580 Approved
0.6814 Remote Similarity NPD7945 Clinical (unspecified phase)
0.6814 Remote Similarity NPD37 Approved
0.6802 Remote Similarity NPD4420 Approved
0.68 Remote Similarity NPD4004 Approved
0.68 Remote Similarity NPD4002 Approved
0.6798 Remote Similarity NPD8151 Discontinued
0.6797 Remote Similarity NPD7930 Approved
0.6793 Remote Similarity NPD7223 Discontinued
0.6793 Remote Similarity NPD7224 Discontinued
0.6786 Remote Similarity NPD3452 Approved
0.6786 Remote Similarity NPD3450 Approved
0.6784 Remote Similarity NPD7583 Approved
0.678 Remote Similarity NPD5772 Approved
0.678 Remote Similarity NPD5773 Approved
0.6776 Remote Similarity NPD7240 Approved
0.6769 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6769 Remote Similarity NPD7874 Approved
0.6767 Remote Similarity NPD7047 Phase 3
0.6765 Remote Similarity NPD8469 Approved
0.6759 Remote Similarity NPD8054 Approved
0.6759 Remote Similarity NPD8053 Approved
0.6758 Remote Similarity NPD5525 Clinical (unspecified phase)
0.6756 Remote Similarity NPD6823 Phase 2
0.6754 Remote Similarity NPD7585 Approved
0.6743 Remote Similarity NPD7906 Approved
0.674 Remote Similarity NPD7607 Clinical (unspecified phase)
0.6737 Remote Similarity NPD6997 Phase 2
0.673 Remote Similarity NPD6168 Clinical (unspecified phase)
0.673 Remote Similarity NPD6166 Phase 2
0.673 Remote Similarity NPD6167 Clinical (unspecified phase)
0.67 Remote Similarity NPD4210 Discontinued
0.6699 Remote Similarity NPD5494 Approved
0.6698 Remote Similarity NPD7251 Discontinued
0.6696 Remote Similarity NPD7811 Phase 3
0.6696 Remote Similarity NPD7810 Phase 3
0.6682 Remote Similarity NPD2490 Approved
0.6682 Remote Similarity NPD2488 Approved
0.6682 Remote Similarity NPD3808 Clinical (unspecified phase)
0.668 Remote Similarity NPD4846 Phase 2
0.668 Remote Similarity NPD8152 Approved
0.668 Remote Similarity NPD8153 Approved
0.6651 Remote Similarity NPD6797 Phase 2
0.6641 Remote Similarity NPD7862 Clinical (unspecified phase)
0.6636 Remote Similarity NPD5844 Phase 1
0.6636 Remote Similarity NPD8156 Discontinued
0.6636 Remote Similarity NPD6377 Clinical (unspecified phase)
0.6635 Remote Similarity NPD3787 Discontinued
0.6635 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6624 Remote Similarity NPD7907 Approved
0.6624 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6623 Remote Similarity NPD7871 Phase 2
0.6623 Remote Similarity NPD7870 Phase 2
0.6621 Remote Similarity NPD4663 Approved
0.6603 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6602 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6593 Remote Similarity NPD6779 Approved
0.6593 Remote Similarity NPD6782 Approved
0.6593 Remote Similarity NPD6780 Approved
0.6593 Remote Similarity NPD6781 Approved
0.6593 Remote Similarity NPD6776 Approved
0.6593 Remote Similarity NPD6778 Approved
0.6593 Remote Similarity NPD6777 Approved
0.6592 Remote Similarity NPD4360 Phase 2
0.6592 Remote Similarity NPD4363 Phase 3
0.6592 Remote Similarity NPD3473 Clinical (unspecified phase)
0.6591 Remote Similarity NPD6842 Approved
0.6591 Remote Similarity NPD6841 Approved
0.6591 Remote Similarity NPD6843 Phase 3
0.659 Remote Similarity NPD7132 Clinical (unspecified phase)
0.6589 Remote Similarity NPD8252 Approved
0.6589 Remote Similarity NPD8099 Discontinued
0.6589 Remote Similarity NPD8251 Approved
0.6579 Remote Similarity NPD7697 Approved
0.6579 Remote Similarity NPD7698 Approved
0.6579 Remote Similarity NPD7696 Phase 3
0.6579 Remote Similarity NPD7680 Approved
0.657 Remote Similarity NPD3384 Approved
0.657 Remote Similarity NPD3382 Approved
0.657 Remote Similarity NPD3383 Approved
0.657 Remote Similarity NPD1934 Approved
0.6569 Remote Similarity NPD5619 Clinical (unspecified phase)
0.656 Remote Similarity NPD2971 Approved
0.656 Remote Similarity NPD2968 Approved
0.6558 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6557 Remote Similarity NPD7315 Approved
0.6557 Remote Similarity NPD7608 Discontinued
0.6557 Remote Similarity NPD3051 Approved
0.655 Remote Similarity NPD8319 Approved
0.655 Remote Similarity NPD8320 Phase 1
0.6545 Remote Similarity NPD7048 Phase 3
0.654 Remote Similarity NPD4665 Approved
0.654 Remote Similarity NPD4111 Phase 1
0.6538 Remote Similarity NPD2801 Approved
0.6526 Remote Similarity NPD2969 Approved
0.6526 Remote Similarity NPD2970 Approved
0.6522 Remote Similarity NPD7110 Phase 1
0.6522 Remote Similarity NPD7109 Clinical (unspecified phase)
0.6517 Remote Similarity NPD7466 Approved
0.6515 Remote Similarity NPD8491 Approved
0.6512 Remote Similarity NPD3751 Discontinued
0.6507 Remote Similarity NPD7435 Discontinued
0.649 Remote Similarity NPD6625 Approved
0.649 Remote Similarity NPD6844 Discontinued
0.6489 Remote Similarity NPD5582 Discontinued
0.6489 Remote Similarity NPD4362 Clinical (unspecified phase)
0.6489 Remote Similarity NPD4361 Phase 2
0.6485 Remote Similarity NPD5084 Clinical (unspecified phase)
0.6484 Remote Similarity NPD4578 Approved
0.6484 Remote Similarity NPD7310 Approved
0.6484 Remote Similarity NPD7312 Approved
0.6484 Remote Similarity NPD4577 Approved
0.6484 Remote Similarity NPD7311 Approved
0.6484 Remote Similarity NPD7313 Approved
0.6479 Remote Similarity NPD6071 Discontinued
0.6473 Remote Similarity NPD4675 Approved
0.6473 Remote Similarity NPD4678 Approved
0.6468 Remote Similarity NPD6559 Discontinued
0.6459 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6455 Remote Similarity NPD7309 Approved
0.6453 Remote Similarity NPD6783 Clinical (unspecified phase)
0.645 Remote Similarity NPD7999 Approved
0.6445 Remote Similarity NPD7833 Phase 2
0.6445 Remote Similarity NPD7832 Clinical (unspecified phase)
0.6445 Remote Similarity NPD7831 Phase 2
0.6435 Remote Similarity NPD7177 Discontinued
0.6432 Remote Similarity NPD7700 Phase 2
0.6432 Remote Similarity NPD7699 Phase 2
0.6429 Remote Similarity NPD5353 Approved
0.6429 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6429 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6423 Remote Similarity NPD6723 Discontinued
0.6422 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6422 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6422 Remote Similarity NPD7007 Discovery
0.6419 Remote Similarity NPD2489 Approved
0.6419 Remote Similarity NPD27 Approved
0.6417 Remote Similarity NPD8366 Approved
0.6413 Remote Similarity NPD7861 Discontinued
0.6413 Remote Similarity NPD6836 Approved
0.6408 Remote Similarity NPD6662 Clinical (unspecified phase)
0.6407 Remote Similarity NPD4040 Phase 1
0.6406 Remote Similarity NPD5312 Approved
0.6406 Remote Similarity NPD5313 Approved
0.6404 Remote Similarity NPD2219 Phase 1
0.6404 Remote Similarity NPD7565 Approved
0.6402 Remote Similarity NPD8318 Clinical (unspecified phase)
0.6398 Remote Similarity NPD3882 Suspended
0.6394 Remote Similarity NPD6876 Approved
0.6394 Remote Similarity NPD6875 Approved
0.6393 Remote Similarity NPD7039 Approved
0.6393 Remote Similarity NPD7038 Approved
0.6391 Remote Similarity NPD6863 Phase 2
0.639 Remote Similarity NPD7447 Phase 1
0.639 Remote Similarity NPD7019 Approved

Structure

External Identifiers

PubChem CID   16099508
ChEMBL   CHEMBL508370
ZINC  

Physicochemical Properties

Molecular Weight:  644.27
ALogP:  -3.4728
MLogP:  4.21
XLogP:  6.055
# Rotatable Bonds:  16
Polar Surface Area:  139.51
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  7
# Heavy Atoms:  47

Download Data

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General Info & Identifiers & Properties  
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Biological Activities  
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