Natural Product: NPC473786

Natural Product ID:  NPC473786
Common Name:   Ecteinascidin 786
IUPAC Name:  
Synonyms:   Ecteinascidin 786
Molecular Formula:   C40H42N4O11S
Standard InCHIKey:  RRCYSJADSSZEAZ-GEFZJANUSA-N
Standard InCHI:  InChI=1S/C40H42N4O11S/c1-17-9-21-10-23-24(13-41)44-25-14-52-39(48)40(22-12-27(50-5)26(46)11-20(22)7-8-42-40)15-56(49)38(32(44)31(43(23)4)28(21)33(47)34(17)51-6)30-29(25)37-36(53-16-54-37)18(2)35(30)55-19(3)45/h9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3/t23-,24-,25-,31-,32+,38+,40+,56?/m0/s1
Canonical SMILES:  N#C[C@H]1[C@@H]2Cc3cc(C)c(c(c3[C@H](N2C)[C@H]2N1[C@H]1COC(=O)[C@]3(CS(=O)[C@@H]2c2c1c1OCOc1c(c2OC(=O)C)C)NCCc1c3cc(OC)c(c1)O)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
NPO15773 Ecteinascidia thurstoni Species Perophoridae Eukaryota Thailand PMID[12088444]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 2000 nM 15043446
NPT2 Others Unspecified IC50 = 7.6 nM 19128055
NPT91 Cell Line KB Homo sapiens IC50 = 0.15 nM 19128055

  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 NPC473786 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
0.9824 High Similarity NPC133864
0.9561 High Similarity NPC131258
0.7652 Intermediate Similarity NPC473660
0.7449 Intermediate Similarity NPC211215
0.7368 Intermediate Similarity NPC315914
0.7336 Intermediate Similarity NPC44040
0.7304 Intermediate Similarity NPC24260
0.7303 Intermediate Similarity NPC473746
0.7273 Intermediate Similarity NPC256124
0.7265 Intermediate Similarity NPC475654
0.7261 Intermediate Similarity NPC191132
0.7261 Intermediate Similarity NPC60295
0.7243 Intermediate Similarity NPC475180
0.7238 Intermediate Similarity NPC46990
0.7231 Intermediate Similarity NPC319774
0.7217 Intermediate Similarity NPC82457
0.7217 Intermediate Similarity NPC175890
0.7217 Intermediate Similarity NPC274661
0.7217 Intermediate Similarity NPC11296
0.7217 Intermediate Similarity NPC48490
0.7217 Intermediate Similarity NPC281581
0.7213 Intermediate Similarity NPC82056
0.7154 Intermediate Similarity NPC314743
0.7131 Intermediate Similarity NPC38964
0.713 Intermediate Similarity NPC116465
0.713 Intermediate Similarity NPC212237
0.71 Intermediate Similarity NPC476576
0.71 Intermediate Similarity NPC22115
0.71 Intermediate Similarity NPC275680
0.71 Intermediate Similarity NPC186546
0.7069 Intermediate Similarity NPC206900
0.7056 Intermediate Similarity NPC65312
0.7056 Intermediate Similarity NPC57036
0.7056 Intermediate Similarity NPC139783
0.7047 Intermediate Similarity NPC185031
0.7047 Intermediate Similarity NPC316292
0.7043 Intermediate Similarity NPC254441
0.7043 Intermediate Similarity NPC167116
0.7043 Intermediate Similarity NPC274716
0.7013 Intermediate Similarity NPC302245
0.7013 Intermediate Similarity NPC95426
0.7013 Intermediate Similarity NPC16357
0.7 Intermediate Similarity NPC182052
0.7 Intermediate Similarity NPC328155
0.7 Intermediate Similarity NPC252156
0.7 Intermediate Similarity NPC299990
0.7 Intermediate Similarity NPC239824
0.7 Intermediate Similarity NPC285931
0.7 Intermediate Similarity NPC90998
0.7 Intermediate Similarity NPC271013
0.7 Intermediate Similarity NPC217748
0.7 Intermediate Similarity NPC251735
0.7 Intermediate Similarity NPC311973
0.7 Intermediate Similarity NPC104196
0.7 Intermediate Similarity NPC290582
0.7 Intermediate Similarity NPC8836
0.7 Intermediate Similarity NPC290005
0.7 Intermediate Similarity NPC185639
0.7 Intermediate Similarity NPC181796
0.7 Intermediate Similarity NPC73492
0.7 Intermediate Similarity NPC49075
0.7 Intermediate Similarity NPC229373
0.7 Intermediate Similarity NPC42663
0.7 Intermediate Similarity NPC30779
0.7 Intermediate Similarity NPC222661
0.7 Intermediate Similarity NPC258657
0.7 Intermediate Similarity NPC15414
0.7 Intermediate Similarity NPC279228
0.7 Intermediate Similarity NPC54654
0.7 Intermediate Similarity NPC223690
0.7 Intermediate Similarity NPC7715
0.698 Remote Similarity NPC315253
0.6979 Remote Similarity NPC478091
0.6979 Remote Similarity NPC30182
0.6979 Remote Similarity NPC478092
0.6979 Remote Similarity NPC473589
0.6966 Remote Similarity NPC473716
0.6966 Remote Similarity NPC475597
0.6957 Remote Similarity NPC286119
0.6957 Remote Similarity NPC239584
0.6936 Remote Similarity NPC478093
0.6936 Remote Similarity NPC117717
0.6923 Remote Similarity NPC82763
0.6913 Remote Similarity NPC243454
0.6913 Remote Similarity NPC475479
0.6897 Remote Similarity NPC135772
0.6894 Remote Similarity NPC475754
0.6885 Remote Similarity NPC153365
0.6883 Remote Similarity NPC155442
0.6883 Remote Similarity NPC476574
0.6883 Remote Similarity NPC477561
0.6883 Remote Similarity NPC230276
0.6883 Remote Similarity NPC312918
0.6883 Remote Similarity NPC257269
0.6846 Remote Similarity NPC328700
0.6846 Remote Similarity NPC2173
0.6846 Remote Similarity NPC119818
0.6846 Remote Similarity NPC202771
0.6844 Remote Similarity NPC257728
0.684 Remote Similarity NPC258695
0.684 Remote Similarity NPC470879
0.684 Remote Similarity NPC119068
0.684 Remote Similarity NPC40496
0.6838 Remote Similarity NPC47077
0.6838 Remote Similarity NPC14507
0.6835 Remote Similarity NPC471563
0.6833 Remote Similarity NPC242728
0.6831 Remote Similarity NPC314946
0.6826 Remote Similarity NPC293093
0.6813 Remote Similarity NPC170101
0.681 Remote Similarity NPC474506
0.681 Remote Similarity NPC32413
0.6803 Remote Similarity NPC257266
0.6803 Remote Similarity NPC11708
0.6778 Remote Similarity NPC234318
0.6767 Remote Similarity NPC474507
0.6766 Remote Similarity NPC230098
0.6766 Remote Similarity NPC214116
0.6765 Remote Similarity NPC469816
0.6765 Remote Similarity NPC469815
0.675 Remote Similarity NPC50548
0.6739 Remote Similarity NPC152680
0.6739 Remote Similarity NPC190783
0.6739 Remote Similarity NPC41376
0.6739 Remote Similarity NPC251580
0.6739 Remote Similarity NPC129518
0.6739 Remote Similarity NPC232386
0.6739 Remote Similarity NPC2314
0.6739 Remote Similarity NPC12424
0.6725 Remote Similarity NPC109925
0.6724 Remote Similarity NPC23219
0.6724 Remote Similarity NPC114364
0.6724 Remote Similarity NPC320223
0.6722 Remote Similarity NPC267414
0.6721 Remote Similarity NPC477666
0.671 Remote Similarity NPC199465
0.671 Remote Similarity NPC128560
0.671 Remote Similarity NPC229166
0.6709 Remote Similarity NPC116284
0.6708 Remote Similarity NPC204580
0.6708 Remote Similarity NPC144314
0.6696 Remote Similarity NPC317439
0.6696 Remote Similarity NPC76682
0.6696 Remote Similarity NPC108434
0.6696 Remote Similarity NPC317145
0.6696 Remote Similarity NPC227060
0.6696 Remote Similarity NPC10908
0.6696 Remote Similarity NPC115284
0.6696 Remote Similarity NPC276890
0.6696 Remote Similarity NPC24465
0.6696 Remote Similarity NPC63646
0.6696 Remote Similarity NPC475215
0.6696 Remote Similarity NPC198498
0.6695 Remote Similarity NPC32154
0.6694 Remote Similarity NPC80472
0.6693 Remote Similarity NPC328856
0.6693 Remote Similarity NPC180210
0.6693 Remote Similarity NPC314914
0.6693 Remote Similarity NPC478047
0.6693 Remote Similarity NPC478046
0.6693 Remote Similarity NPC321226
0.6681 Remote Similarity NPC476577
0.6681 Remote Similarity NPC112575
0.6681 Remote Similarity NPC156576
0.6681 Remote Similarity NPC302275
0.6681 Remote Similarity NPC173416
0.6681 Remote Similarity NPC148709
0.668 Remote Similarity NPC83019
0.668 Remote Similarity NPC73020
0.668 Remote Similarity NPC215098
0.668 Remote Similarity NPC70290
0.668 Remote Similarity NPC14622
0.668 Remote Similarity NPC46744
0.668 Remote Similarity NPC254581
0.668 Remote Similarity NPC124302
0.6667 Remote Similarity NPC316164
0.6667 Remote Similarity NPC254045
0.6667 Remote Similarity NPC151470
0.6667 Remote Similarity NPC125924
0.6667 Remote Similarity NPC264850
0.6667 Remote Similarity NPC470646
0.6667 Remote Similarity NPC149962
0.6667 Remote Similarity NPC29531
0.6667 Remote Similarity NPC316368
0.6667 Remote Similarity NPC201055
0.6667 Remote Similarity NPC64576
0.6667 Remote Similarity NPC13916
0.6667 Remote Similarity NPC284236
0.6653 Remote Similarity NPC478048
0.6653 Remote Similarity NPC123859
0.6652 Remote Similarity NPC329816
0.6641 Remote Similarity NPC3921
0.6638 Remote Similarity NPC476575
0.6638 Remote Similarity NPC248642
0.6638 Remote Similarity NPC477558
0.6627 Remote Similarity NPC478008
0.6626 Remote Similarity NPC314100
0.6626 Remote Similarity NPC246303
0.6626 Remote Similarity NPC226652
0.6626 Remote Similarity NPC72788

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473786 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
0.9561 High Similarity NPD8152 Approved
0.9561 High Similarity NPD8153 Approved
0.7292 Intermediate Similarity NPD7827 Phase 1
0.7222 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7178 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7178 Intermediate Similarity NPD7783 Phase 2
0.7056 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD7667 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD8053 Approved
0.7 Intermediate Similarity NPD8054 Approved
0.6944 Remote Similarity NPD7224 Discontinued
0.6944 Remote Similarity NPD7223 Discontinued
0.6926 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6853 Remote Similarity NPD6853 Approved
0.6853 Remote Similarity NPD6851 Approved
0.6846 Remote Similarity NPD5006 Approved
0.6846 Remote Similarity NPD5005 Approved
0.6844 Remote Similarity NPD7585 Approved
0.684 Remote Similarity NPD8453 Clinical (unspecified phase)
0.684 Remote Similarity NPD8318 Clinical (unspecified phase)
0.6803 Remote Similarity NPD7583 Approved
0.6739 Remote Similarity NPD8156 Discontinued
0.6718 Remote Similarity NPD7942 Clinical (unspecified phase)
0.6718 Remote Similarity NPD6723 Discontinued
0.6718 Remote Similarity NPD6625 Approved
0.6707 Remote Similarity NPD7701 Phase 2
0.6696 Remote Similarity NPD8251 Approved
0.6696 Remote Similarity NPD8252 Approved
0.6696 Remote Similarity NPD8099 Discontinued
0.6695 Remote Similarity NPD7906 Approved
0.6681 Remote Similarity NPD6297 Approved
0.668 Remote Similarity NPD4420 Approved
0.6667 Remote Similarity NPD3452 Approved
0.6667 Remote Similarity NPD2493 Approved
0.6667 Remote Similarity NPD2494 Approved
0.6667 Remote Similarity NPD3450 Approved
0.6599 Remote Similarity NPD6973 Clinical (unspecified phase)
0.6589 Remote Similarity NPD8058 Clinical (unspecified phase)
0.6589 Remote Similarity NPD8059 Phase 3
0.6585 Remote Similarity NPD4582 Approved
0.6585 Remote Similarity NPD4583 Approved
0.6585 Remote Similarity NPD4040 Phase 1
0.6579 Remote Similarity NPD5677 Discontinued
0.6562 Remote Similarity NPD6997 Phase 2
0.6559 Remote Similarity NPD7999 Approved
0.655 Remote Similarity NPD6107 Approved
0.6548 Remote Similarity NPD7930 Approved
0.6545 Remote Similarity NPD7696 Phase 3
0.6545 Remote Similarity NPD4002 Approved
0.6545 Remote Similarity NPD7680 Approved
0.6545 Remote Similarity NPD7698 Approved
0.6545 Remote Similarity NPD7697 Approved
0.6545 Remote Similarity NPD4004 Approved
0.6532 Remote Similarity NPD7584 Approved
0.6518 Remote Similarity NPD7871 Phase 2
0.6518 Remote Similarity NPD7870 Phase 2
0.6511 Remote Similarity NPD7039 Approved
0.6511 Remote Similarity NPD7038 Approved
0.6502 Remote Similarity NPD2974 Approved
0.6502 Remote Similarity NPD2973 Approved
0.6502 Remote Similarity NPD2975 Approved
0.649 Remote Similarity NPD7501 Clinical (unspecified phase)
0.648 Remote Similarity NPD8151 Discontinued
0.6459 Remote Similarity NPD7907 Approved
0.6452 Remote Similarity NPD8320 Phase 1
0.6452 Remote Similarity NPD8319 Approved
0.6436 Remote Similarity NPD8461 Discontinued
0.6432 Remote Similarity NPD2488 Approved
0.6432 Remote Similarity NPD2490 Approved
0.6429 Remote Similarity NPD7801 Approved
0.6423 Remote Similarity NPD6780 Approved
0.6423 Remote Similarity NPD6777 Approved
0.6423 Remote Similarity NPD6778 Approved
0.6423 Remote Similarity NPD6776 Approved
0.6423 Remote Similarity NPD6781 Approved
0.6423 Remote Similarity NPD4580 Approved
0.6423 Remote Similarity NPD6779 Approved
0.6423 Remote Similarity NPD6782 Approved
0.641 Remote Similarity NPD7228 Approved
0.6409 Remote Similarity NPD5619 Clinical (unspecified phase)
0.6392 Remote Similarity NPD7047 Phase 3
0.6391 Remote Similarity NPD7048 Phase 3
0.639 Remote Similarity NPD7235 Clinical (unspecified phase)
0.6387 Remote Similarity NPD7281 Phase 3
0.6387 Remote Similarity NPD7280 Phase 3
0.6379 Remote Similarity NPD7229 Phase 3
0.6375 Remote Similarity NPD4663 Approved
0.6371 Remote Similarity NPD6823 Phase 2
0.636 Remote Similarity NPD7211 Clinical (unspecified phase)
0.6345 Remote Similarity NPD7549 Discontinued
0.6341 Remote Similarity NPD7699 Phase 2
0.6341 Remote Similarity NPD7700 Phase 2
0.634 Remote Similarity NPD6620 Discovery
0.6336 Remote Similarity NPD8469 Approved
0.6333 Remote Similarity NPD5087 Clinical (unspecified phase)
0.6318 Remote Similarity NPD4578 Approved
0.6318 Remote Similarity NPD4577 Approved
0.6316 Remote Similarity NPD7298 Approved
0.6314 Remote Similarity NPD5844 Phase 1
0.6304 Remote Similarity NPD4581 Clinical (unspecified phase)
0.6301 Remote Similarity NPD5564 Approved
0.6301 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6282 Remote Similarity NPD5242 Approved
0.6281 Remote Similarity NPD6841 Approved
0.6281 Remote Similarity NPD6843 Phase 3
0.6281 Remote Similarity NPD6842 Approved
0.628 Remote Similarity NPD7435 Discontinued
0.6278 Remote Similarity NPD7922 Phase 1
0.626 Remote Similarity NPD7874 Approved
0.626 Remote Similarity NPD7875 Clinical (unspecified phase)
0.625 Remote Similarity NPD8285 Discontinued
0.625 Remote Similarity NPD7313 Approved
0.625 Remote Similarity NPD7310 Approved
0.625 Remote Similarity NPD6234 Discontinued
0.625 Remote Similarity NPD7311 Approved
0.625 Remote Similarity NPD7312 Approved
0.6245 Remote Similarity NPD8492 Approved
0.624 Remote Similarity NPD5980 Discovery
0.6236 Remote Similarity NPD8491 Approved
0.6235 Remote Similarity NPD5676 Approved
0.6225 Remote Similarity NPD5457 Discontinued
0.6224 Remote Similarity NPD7309 Approved
0.6223 Remote Similarity NPD4666 Phase 3
0.622 Remote Similarity NPD6535 Approved
0.622 Remote Similarity NPD6534 Approved
0.6218 Remote Similarity NPD8367 Approved
0.6217 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6217 Remote Similarity NPD2977 Approved
0.6217 Remote Similarity NPD2978 Approved
0.6214 Remote Similarity NPD7708 Approved
0.6208 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6208 Remote Similarity NPD7132 Clinical (unspecified phase)
0.6207 Remote Similarity NPD8366 Approved
0.6204 Remote Similarity NPD7296 Approved
0.6197 Remote Similarity NPD7802 Discontinued
0.6197 Remote Similarity NPD7199 Phase 2
0.6192 Remote Similarity NPD4665 Approved
0.6192 Remote Similarity NPD4111 Phase 1
0.6189 Remote Similarity NPD7861 Discontinued
0.6186 Remote Similarity NPD4481 Phase 3
0.6185 Remote Similarity NPD8095 Phase 1
0.6185 Remote Similarity NPD7810 Phase 3
0.6185 Remote Similarity NPD7811 Phase 3
0.6184 Remote Similarity NPD7803 Approved
0.6183 Remote Similarity NPD2968 Approved
0.6183 Remote Similarity NPD2971 Approved
0.618 Remote Similarity NPD5709 Phase 3
0.6179 Remote Similarity NPD6212 Phase 3
0.6179 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6179 Remote Similarity NPD6213 Phase 3
0.6176 Remote Similarity NPD42 Phase 2
0.6176 Remote Similarity NPD6042 Phase 2
0.617 Remote Similarity NPD5711 Approved
0.617 Remote Similarity NPD5710 Approved
0.6169 Remote Similarity NPD6284 Clinical (unspecified phase)
0.6166 Remote Similarity NPD7607 Clinical (unspecified phase)
0.6164 Remote Similarity NPD6788 Approved
0.6151 Remote Similarity NPD7074 Phase 3
0.6148 Remote Similarity NPD4435 Approved
0.6144 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6141 Remote Similarity NPD7190 Clinical (unspecified phase)
0.6139 Remote Similarity NPD8149 Discontinued
0.6135 Remote Similarity NPD7862 Clinical (unspecified phase)
0.6122 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6121 Remote Similarity NPD7955 Approved
0.6121 Remote Similarity NPD7956 Approved
0.6118 Remote Similarity NPD2489 Approved
0.6118 Remote Similarity NPD27 Approved
0.6111 Remote Similarity NPD7590 Clinical (unspecified phase)
0.6109 Remote Similarity NPD5313 Approved
0.6109 Remote Similarity NPD5312 Approved
0.6107 Remote Similarity NPD4434 Approved
0.6104 Remote Similarity NPD5356 Approved
0.6104 Remote Similarity NPD37 Approved
0.6104 Remote Similarity NPD5355 Approved
0.6102 Remote Similarity NPD8161 Suspended
0.6102 Remote Similarity NPD3051 Approved
0.61 Remote Similarity NPD7240 Approved
0.6098 Remote Similarity NPD3808 Clinical (unspecified phase)
0.6094 Remote Similarity NPD4967 Phase 2
0.6094 Remote Similarity NPD4965 Approved
0.6094 Remote Similarity NPD4966 Approved
0.6087 Remote Similarity NPD7497 Discontinued
0.6076 Remote Similarity NPD2970 Approved
0.6076 Remote Similarity NPD2969 Approved
0.6069 Remote Similarity NPD2899 Discontinued
0.6067 Remote Similarity NPD5940 Clinical (unspecified phase)
0.6066 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6054 Remote Similarity NPD8404 Phase 2
0.6053 Remote Similarity NPD6090 Discontinued
0.605 Remote Similarity NPD3451 Clinical (unspecified phase)
0.6042 Remote Similarity NPD7054 Approved
0.6034 Remote Similarity NPD3383 Approved
0.6034 Remote Similarity NPD6071 Discontinued
0.6034 Remote Similarity NPD3382 Approved
0.6034 Remote Similarity NPD4166 Phase 2
0.6034 Remote Similarity NPD3384 Approved
0.6029 Remote Similarity NPD4846 Phase 2
0.6026 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6025 Remote Similarity NPD6556 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44575987
ChEMBL   CHEMBL451892
ZINC  

Physicochemical Properties

Molecular Weight:  786.26
ALogP:  -1.3346
MLogP:  4.1
XLogP:  -0.204
# Rotatable Bonds:  12
Polar Surface Area:  208.56
# H-Bond Aceptor:  8
# H-Bond Donor:  3
# Rings:  8
# Heavy Atoms:  56

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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