Natural Product: NPC329919

Natural Product ID:  NPC329919
Common Name:   Poecillastrin B
IUPAC Name:   2-hydroxy-2-[(6E,10E,21E,23E,27E,29E)-3,5,9,13-tetrahydroxy-15-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-31-methoxy-4,6,8,10,14,34-hexamethyl-17,20-dioxo-16,36-dioxa-19-azabicyclo[30.3.1]hexatriaconta-6,10,21,23,27,29-hexaen-18-yl]acetic acid
Synonyms:  
Molecular Formula:   C79H131N3O20
Standard InCHIKey:  BNLWXUCNIHFRCE-NOIUFOINSA-N
Standard InCHI:  InChI=1S/C79H131N3O20/c1-43(2)37-57(80-64(88)35-36-78(16,17)73(94)54(14)67(89)44(3)4)74(95)79(18,19)42-50(10)69(91)47(7)32-34-59(85)53(13)75(96)82-65(55(15)83)72-52(12)58(84)33-31-46(6)68(90)48(8)40-49(9)70(92)51(11)60(86)41-56-38-45(5)39-62(101-56)61(100-20)29-27-25-23-21-22-24-26-28-30-63(87)81-66(77(99)102-72)71(93)76(97)98/h23-31,35-36,40,42-45,47-48,51-62,65-72,74,83-86,89-93,95H,21-22,32-34,37-39,41H2,1-20H3,(H,80,88)(H,81,87)(H,82,96)(H,97,98)/b25-23+,26-24+,29-27+,30-28+,36-35+,46-31+,49-40+,50-42+
Canonical SMILES:  COC1/C=C/C=C/CC/C=C/C=C/C(=NC(C(=O)OC(C(C(C/C=C(/C(C(/C=C(/C(C(C(CC2OC1CC(C)C2)O)C)O)C)C)O)C)O)C)C(C(O)C)N=C(C(C(CCC(C(/C(=C/C(C(C(N=C(/C=C/C(C(=O)C(C(C(C)C)O)C)(C)C)O)CC(C)C)O)(C)C)/C)O)C)O)C)O)C(C(=O)O)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
NPO33362 Poecillastra sp. Species Vulcanellidae Eukaryota PMID[17378533]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT27 Others Unspecified IC50 < 1 ug/ml 17378533

  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 NPC329919 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 NPC477793
0.7661 Intermediate Similarity NPC29501
0.7368 Intermediate Similarity NPC469494
0.7317 Intermediate Similarity NPC74035
0.7259 Intermediate Similarity NPC314282
0.7258 Intermediate Similarity NPC475918
0.7246 Intermediate Similarity NPC314361
0.7167 Intermediate Similarity NPC175614
0.7143 Intermediate Similarity NPC315915
0.7143 Intermediate Similarity NPC475150
0.7143 Intermediate Similarity NPC469515
0.7121 Intermediate Similarity NPC314268
0.7121 Intermediate Similarity NPC313802
0.7121 Intermediate Similarity NPC67917
0.7121 Intermediate Similarity NPC477515
0.7111 Intermediate Similarity NPC313333
0.7111 Intermediate Similarity NPC314451
0.7111 Intermediate Similarity NPC313342
0.7111 Intermediate Similarity NPC314512
0.7099 Intermediate Similarity NPC316325
0.7099 Intermediate Similarity NPC147707
0.7092 Intermediate Similarity NPC472430
0.7077 Intermediate Similarity NPC471645
0.7054 Intermediate Similarity NPC469865
0.7049 Intermediate Similarity NPC475653
0.7042 Intermediate Similarity NPC230889
0.7016 Intermediate Similarity NPC473596
0.7007 Intermediate Similarity NPC204556
0.6967 Remote Similarity NPC120299
0.695 Remote Similarity NPC78189
0.6929 Remote Similarity NPC316401
0.6917 Remote Similarity NPC296361
0.6912 Remote Similarity NPC16709
0.6908 Remote Similarity NPC475599
0.6908 Remote Similarity NPC113620
0.6908 Remote Similarity NPC187497
0.6908 Remote Similarity NPC100612
0.6908 Remote Similarity NPC174336
0.6905 Remote Similarity NPC220964
0.6905 Remote Similarity NPC475676
0.6901 Remote Similarity NPC472428
0.6901 Remote Similarity NPC99864
0.6892 Remote Similarity NPC316249
0.6885 Remote Similarity NPC475503
0.6885 Remote Similarity NPC255410
0.688 Remote Similarity NPC477198
0.6875 Remote Similarity NPC200788
0.6875 Remote Similarity NPC243680
0.6861 Remote Similarity NPC204639
0.6853 Remote Similarity NPC145899
0.685 Remote Similarity NPC201128
0.6842 Remote Similarity NPC475642
0.6842 Remote Similarity NPC475527
0.6842 Remote Similarity NPC265699
0.6831 Remote Similarity NPC76999
0.6831 Remote Similarity NPC120420
0.6825 Remote Similarity NPC4620
0.6822 Remote Similarity NPC15218
0.6822 Remote Similarity NPC473578
0.6815 Remote Similarity NPC314482
0.6807 Remote Similarity NPC159369
0.6807 Remote Similarity NPC39290
0.6803 Remote Similarity NPC300710
0.6797 Remote Similarity NPC251330
0.6788 Remote Similarity NPC315783
0.6788 Remote Similarity NPC314629
0.6786 Remote Similarity NPC315387
0.6786 Remote Similarity NPC471471
0.6786 Remote Similarity NPC164476
0.6786 Remote Similarity NPC121601
0.6786 Remote Similarity NPC316205
0.6783 Remote Similarity NPC75318
0.6781 Remote Similarity NPC210729
0.6781 Remote Similarity NPC172365
0.6781 Remote Similarity NPC82931
0.6774 Remote Similarity NPC161855
0.6765 Remote Similarity NPC475383
0.6765 Remote Similarity NPC156379
0.6748 Remote Similarity NPC8098
0.6748 Remote Similarity NPC183449
0.6748 Remote Similarity NPC189629
0.6748 Remote Similarity NPC197294
0.6748 Remote Similarity NPC45313
0.6744 Remote Similarity NPC169888
0.6744 Remote Similarity NPC474664
0.6744 Remote Similarity NPC233379
0.6744 Remote Similarity NPC14862
0.6744 Remote Similarity NPC55972
0.6744 Remote Similarity NPC327286
0.6733 Remote Similarity NPC244380
0.6733 Remote Similarity NPC61717
0.6721 Remote Similarity NPC472198
0.6719 Remote Similarity NPC472615
0.6719 Remote Similarity NPC271269
0.6719 Remote Similarity NPC154601
0.6716 Remote Similarity NPC6531
0.6716 Remote Similarity NPC271621
0.6716 Remote Similarity NPC59751
0.6716 Remote Similarity NPC27413
0.6694 Remote Similarity NPC475646
0.6692 Remote Similarity NPC474725
0.6692 Remote Similarity NPC133729
0.6692 Remote Similarity NPC24389
0.6691 Remote Similarity NPC473808
0.669 Remote Similarity NPC475472
0.6667 Remote Similarity NPC326994
0.6667 Remote Similarity NPC318445
0.6667 Remote Similarity NPC316133
0.6667 Remote Similarity NPC194620
0.6667 Remote Similarity NPC474421
0.6667 Remote Similarity NPC280941
0.6667 Remote Similarity NPC324327
0.6667 Remote Similarity NPC72813
0.6667 Remote Similarity NPC235772
0.6667 Remote Similarity NPC280498
0.6644 Remote Similarity NPC475892
0.6643 Remote Similarity NPC119794
0.6643 Remote Similarity NPC73829
0.6642 Remote Similarity NPC315188
0.6642 Remote Similarity NPC315652
0.6642 Remote Similarity NPC7905
0.6642 Remote Similarity NPC30196
0.6641 Remote Similarity NPC205176
0.6641 Remote Similarity NPC113012
0.6641 Remote Similarity NPC472756
0.6641 Remote Similarity NPC122926
0.6641 Remote Similarity NPC472616
0.6641 Remote Similarity NPC477997
0.6623 Remote Similarity NPC314050
0.6623 Remote Similarity NPC315809
0.6618 Remote Similarity NPC241050
0.6615 Remote Similarity NPC70235
0.6615 Remote Similarity NPC193765
0.6614 Remote Similarity NPC472754
0.6613 Remote Similarity NPC473291
0.6612 Remote Similarity NPC313670
0.66 Remote Similarity NPC214821
0.66 Remote Similarity NPC298067
0.6594 Remote Similarity NPC273185
0.6594 Remote Similarity NPC469943
0.6593 Remote Similarity NPC476190
0.6591 Remote Similarity NPC170375
0.6589 Remote Similarity NPC475802
0.6589 Remote Similarity NPC472749
0.6589 Remote Similarity NPC472751
0.6589 Remote Similarity NPC476738
0.6589 Remote Similarity NPC16313
0.6589 Remote Similarity NPC476740
0.6589 Remote Similarity NPC9303
0.6587 Remote Similarity NPC255175
0.6587 Remote Similarity NPC271207
0.6587 Remote Similarity NPC206711
0.6587 Remote Similarity NPC225978
0.6585 Remote Similarity NPC156782
0.6585 Remote Similarity NPC157353
0.6585 Remote Similarity NPC282088
0.6585 Remote Similarity NPC23454
0.6585 Remote Similarity NPC256570
0.6585 Remote Similarity NPC17290
0.6585 Remote Similarity NPC70323
0.6585 Remote Similarity NPC192066
0.6585 Remote Similarity NPC262312
0.6585 Remote Similarity NPC35269
0.6585 Remote Similarity NPC54961
0.6585 Remote Similarity NPC3568
0.6585 Remote Similarity NPC158445
0.6577 Remote Similarity NPC475584
0.6577 Remote Similarity NPC475152
0.6577 Remote Similarity NPC475394
0.6573 Remote Similarity NPC139585
0.6567 Remote Similarity NPC472536
0.6567 Remote Similarity NPC103391
0.6565 Remote Similarity NPC298484
0.6562 Remote Similarity NPC472755
0.656 Remote Similarity NPC40812
0.6557 Remote Similarity NPC472199
0.6555 Remote Similarity NPC477728
0.6544 Remote Similarity NPC9714
0.6544 Remote Similarity NPC471121
0.6544 Remote Similarity NPC471118
0.6541 Remote Similarity NPC295444
0.6541 Remote Similarity NPC268327
0.6541 Remote Similarity NPC261750
0.6541 Remote Similarity NPC1111
0.6541 Remote Similarity NPC279383
0.6541 Remote Similarity NPC273215
0.6541 Remote Similarity NPC317687
0.6538 Remote Similarity NPC475800
0.6536 Remote Similarity NPC36463
0.6536 Remote Similarity NPC298005
0.6535 Remote Similarity NPC472753
0.6535 Remote Similarity NPC313234
0.6535 Remote Similarity NPC316250
0.6533 Remote Similarity NPC298469
0.6533 Remote Similarity NPC193753
0.6533 Remote Similarity NPC160222
0.6533 Remote Similarity NPC193579
0.6522 Remote Similarity NPC23963
0.6515 Remote Similarity NPC115257
0.6515 Remote Similarity NPC161816

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC329919 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
0.7581 Intermediate Similarity NPD6421 Discontinued
0.7259 Intermediate Similarity NPD8448 Approved
0.7226 Intermediate Similarity NPD8390 Approved
0.7226 Intermediate Similarity NPD8391 Approved
0.7226 Intermediate Similarity NPD8392 Approved
0.7185 Intermediate Similarity NPD8273 Phase 1
0.7185 Intermediate Similarity NPD8451 Approved
0.7143 Intermediate Similarity NPD8444 Approved
0.7111 Intermediate Similarity NPD8299 Approved
0.7111 Intermediate Similarity NPD8340 Approved
0.7111 Intermediate Similarity NPD8342 Approved
0.7111 Intermediate Similarity NPD8341 Approved
0.7099 Intermediate Similarity NPD7500 Approved
0.6972 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6953 Remote Similarity NPD6413 Approved
0.6901 Remote Similarity NPD8415 Approved
0.6788 Remote Similarity NPD7829 Approved
0.6788 Remote Similarity NPD7830 Approved
0.6763 Remote Similarity NPD8074 Phase 3
0.6718 Remote Similarity NPD7116 Clinical (unspecified phase)
0.6716 Remote Similarity NPD7505 Discontinued
0.6694 Remote Similarity NPD7983 Approved
0.6667 Remote Similarity NPD7642 Approved
0.6667 Remote Similarity NPD7641 Discontinued
0.6591 Remote Similarity NPD7601 Clinical (unspecified phase)
0.6508 Remote Similarity NPD8029 Clinical (unspecified phase)
0.648 Remote Similarity NPD4228 Discovery
0.648 Remote Similarity NPD7839 Suspended
0.6475 Remote Similarity NPD7624 Clinical (unspecified phase)
0.6475 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6475 Remote Similarity NPD7838 Discovery
0.6475 Remote Similarity NPD7623 Phase 3
0.6466 Remote Similarity NPD2204 Approved
0.6408 Remote Similarity NPD7746 Phase 1
0.6408 Remote Similarity NPD7747 Phase 1
0.6403 Remote Similarity NPD6921 Approved
0.6403 Remote Similarity NPD8274 Clinical (unspecified phase)
0.64 Remote Similarity NPD8384 Approved
0.6357 Remote Similarity NPD8080 Discontinued
0.6343 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6341 Remote Similarity NPD6698 Approved
0.6341 Remote Similarity NPD46 Approved
0.6286 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6276 Remote Similarity NPD6914 Discontinued
0.6269 Remote Similarity NPD6420 Discontinued
0.624 Remote Similarity NPD5781 Clinical (unspecified phase)
0.6233 Remote Similarity NPD7260 Phase 2
0.6232 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6165 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6148 Remote Similarity NPD6371 Approved
0.6103 Remote Similarity NPD1719 Phase 1
0.609 Remote Similarity NPD8393 Approved
0.609 Remote Similarity NPD4211 Phase 1
0.609 Remote Similarity NPD6640 Phase 3
0.6087 Remote Similarity NPD8414 Discontinued
0.6061 Remote Similarity NPD1407 Approved
0.6056 Remote Similarity NPD8515 Approved
0.6056 Remote Similarity NPD8516 Approved
0.6056 Remote Similarity NPD8517 Approved
0.6056 Remote Similarity NPD8513 Phase 3
0.6038 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6037 Remote Similarity NPD7972 Discontinued
0.6012 Remote Similarity NPD7749 Clinical (unspecified phase)
0.5989 Remote Similarity NPD8485 Approved
0.5987 Remote Similarity NPD6334 Approved
0.5987 Remote Similarity NPD6333 Approved
0.5987 Remote Similarity NPD2575 Approved
0.5986 Remote Similarity NPD7299 Clinical (unspecified phase)
0.5984 Remote Similarity NPD5779 Approved
0.5984 Remote Similarity NPD5778 Approved
0.5977 Remote Similarity NPD8368 Discontinued
0.5973 Remote Similarity NPD6845 Suspended
0.5966 Remote Similarity NPD8407 Phase 2
0.5956 Remote Similarity NPD8306 Approved
0.5956 Remote Similarity NPD6941 Approved
0.5956 Remote Similarity NPD8305 Approved
0.5949 Remote Similarity NPD7274 Clinical (unspecified phase)
0.5944 Remote Similarity NPD8267 Approved
0.5944 Remote Similarity NPD8266 Approved
0.5944 Remote Similarity NPD8269 Approved
0.5944 Remote Similarity NPD8268 Approved
0.594 Remote Similarity NPD8275 Approved
0.594 Remote Similarity NPD8276 Approved
0.5938 Remote Similarity NPD8394 Approved
0.5933 Remote Similarity NPD4738 Phase 2
0.5922 Remote Similarity NPD8360 Approved
0.5922 Remote Similarity NPD8361 Approved
0.5921 Remote Similarity NPD8265 Approved
0.5906 Remote Similarity NPD7637 Suspended
0.5892 Remote Similarity NPD8486 Clinical (unspecified phase)
0.5882 Remote Similarity NPD6686 Approved
0.5882 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5878 Remote Similarity NPD4225 Approved
0.5874 Remote Similarity NPD2217 Approved
0.5874 Remote Similarity NPD2218 Phase 2
0.5865 Remote Similarity NPD8086 Approved
0.5865 Remote Similarity NPD8082 Approved
0.5865 Remote Similarity NPD8083 Approved
0.5865 Remote Similarity NPD8139 Approved
0.5865 Remote Similarity NPD8084 Approved
0.5865 Remote Similarity NPD8138 Approved
0.5865 Remote Similarity NPD8085 Approved
0.5852 Remote Similarity NPD5357 Phase 1
0.5833 Remote Similarity NPD8435 Approved
0.5827 Remote Similarity NPD6095 Approved
0.5827 Remote Similarity NPD6094 Approved
0.5814 Remote Similarity NPD5282 Discontinued
0.5809 Remote Similarity NPD8307 Discontinued
0.5809 Remote Similarity NPD8140 Approved
0.5805 Remote Similarity NPD8470 Clinical (unspecified phase)
0.5796 Remote Similarity NPD7978 Discontinued
0.5794 Remote Similarity NPD618 Clinical (unspecified phase)
0.5782 Remote Similarity NPD4816 Clinical (unspecified phase)
0.5781 Remote Similarity NPD6411 Approved
0.5778 Remote Similarity NPD8081 Approved
0.5753 Remote Similarity NPD8328 Phase 3
0.5746 Remote Similarity NPD7141 Clinical (unspecified phase)
0.5746 Remote Similarity NPD7139 Approved
0.5746 Remote Similarity NPD7140 Approved
0.5722 Remote Similarity NPD8424 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7966 Clinical (unspecified phase)
0.5706 Remote Similarity NPD8014 Clinical (unspecified phase)
0.5705 Remote Similarity NPD8336 Approved
0.5705 Remote Similarity NPD8337 Approved
0.5704 Remote Similarity NPD2259 Approved
0.5704 Remote Similarity NPD2258 Approved
0.5703 Remote Similarity NPD5785 Approved
0.5683 Remote Similarity NPD8087 Discontinued
0.5674 Remote Similarity NPD1376 Discontinued
0.5672 Remote Similarity NPD5344 Discontinued
0.5664 Remote Similarity NPD6935 Phase 3
0.5664 Remote Similarity NPD6936 Clinical (unspecified phase)
0.5664 Remote Similarity NPD7115 Discovery
0.5658 Remote Similarity NPD2613 Approved
0.5658 Remote Similarity NPD8338 Approved
0.565 Remote Similarity NPD7959 Clinical (unspecified phase)
0.5649 Remote Similarity NPD2572 Clinical (unspecified phase)
0.5649 Remote Similarity NPD3614 Approved
0.5649 Remote Similarity NPD2571 Approved
0.5649 Remote Similarity NPD3615 Approved
0.5649 Remote Similarity NPD3087 Approved
0.5649 Remote Similarity NPD3088 Approved
0.5649 Remote Similarity NPD4745 Approved
0.5649 Remote Similarity NPD5729 Clinical (unspecified phase)
0.5649 Remote Similarity NPD3616 Approved
0.5649 Remote Similarity NPD4746 Phase 3
0.5649 Remote Similarity NPD2566 Approved
0.5649 Remote Similarity NPD3090 Approved
0.5649 Remote Similarity NPD2570 Approved
0.5649 Remote Similarity NPD3089 Approved
0.5649 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5649 Remote Similarity NPD2574 Discontinued
0.5649 Remote Similarity NPD2573 Approved
0.5625 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5625 Remote Similarity NPD6101 Approved
0.562 Remote Similarity NPD7918 Clinical (unspecified phase)
0.562 Remote Similarity NPD7917 Clinical (unspecified phase)
0.5615 Remote Similarity NPD1447 Phase 3
0.5615 Remote Similarity NPD1446 Phase 3
0.5613 Remote Similarity NPD8416 Discontinued
0.5603 Remote Similarity NPD6429 Approved
0.5603 Remote Similarity NPD6430 Approved

Structure

External Identifiers

PubChem CID   16664609
ChEMBL   CHEMBL376482
ZINC  

Physicochemical Properties

Molecular Weight:  1441.93
ALogP:  3.4207
MLogP:  7.62
XLogP:  7.345
# Rotatable Bonds:  59
Polar Surface Area:  399.2
# H-Bond Aceptor:  23
# H-Bond Donor:  14
# Rings:  2
# Heavy Atoms:  102

Download Data

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