Natural Product: NPC477964

Natural Product ID:  NPC477964
Common Name:   Iregularasulfate
IUPAC Name:   [2-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]pentyl] hydrogen sulfate
Synonyms:   Iregularasulfate
Molecular Formula:   C30H51NO5S
Standard InCHIKey:  WCHHCUSNEGNTQI-XWZRGYCESA-N
Standard InCHI:  InChI=1S/C30H51NO5S/c1-22(2)15-19-31-20-16-25(28(31)32)10-7-9-24(21-36-37(33,34)35)14-18-30(6)23(3)12-13-26-27(30)11-8-17-29(26,4)5/h11,16,22-24,26H,7-10,12-15,17-21H2,1-6H3,(H,33,34,35)/t23-,24?,26-,30-/m1/s1
Canonical SMILES:  CC(CCN1CC=C(C1=O)CCCC(COS(=O)(=O)O)CC[C@]1(C)[C@H](C)CC[C@@H]2C1=CCCC2(C)C)C
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
NPO11499 Spongia irregularis Species Spongiidae Eukaryota Keviang, Papua New Guinea (2°45.1' S, 150°43' E) PMID[17979246]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 59000 nM 17979246

  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 NPC477964 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
0.8598 High Similarity NPC477121
0.835 Intermediate Similarity NPC476926
0.819 Intermediate Similarity NPC476918
0.819 Intermediate Similarity NPC476920
0.8137 Intermediate Similarity NPC77703
0.7905 Intermediate Similarity NPC476921
0.785 Intermediate Similarity NPC476919
0.7685 Intermediate Similarity NPC476276
0.7664 Intermediate Similarity NPC476328
0.7619 Intermediate Similarity NPC476922
0.7426 Intermediate Similarity NPC17143
0.7426 Intermediate Similarity NPC47230
0.7232 Intermediate Similarity NPC63511
0.6952 Remote Similarity NPC93027
0.6949 Remote Similarity NPC474006
0.693 Remote Similarity NPC328052
0.6893 Remote Similarity NPC324405
0.6838 Remote Similarity NPC145501
0.6832 Remote Similarity NPC25833
0.6752 Remote Similarity NPC469597
0.6748 Remote Similarity NPC321197
0.6733 Remote Similarity NPC477124
0.6724 Remote Similarity NPC474431
0.6724 Remote Similarity NPC474411
0.6699 Remote Similarity NPC157479
0.6696 Remote Similarity NPC474563
0.6667 Remote Similarity NPC474001
0.6638 Remote Similarity NPC476290
0.6636 Remote Similarity NPC475255
0.6634 Remote Similarity NPC215474
0.6634 Remote Similarity NPC328351
0.6609 Remote Similarity NPC307903
0.6609 Remote Similarity NPC140251
0.6606 Remote Similarity NPC247220
0.6602 Remote Similarity NPC147513
0.6602 Remote Similarity NPC189311
0.6602 Remote Similarity NPC182106
0.6602 Remote Similarity NPC311769
0.66 Remote Similarity NPC2482
0.6569 Remote Similarity NPC307258
0.6569 Remote Similarity NPC97913
0.6535 Remote Similarity NPC116797
0.6535 Remote Similarity NPC278459
0.6525 Remote Similarity NPC476269
0.6525 Remote Similarity NPC7797
0.6509 Remote Similarity NPC174342
0.6509 Remote Similarity NPC5509
0.6505 Remote Similarity NPC164577
0.6505 Remote Similarity NPC473246
0.6505 Remote Similarity NPC214043
0.6505 Remote Similarity NPC472865
0.6505 Remote Similarity NPC85774
0.65 Remote Similarity NPC327674
0.6491 Remote Similarity NPC475239
0.6481 Remote Similarity NPC247316
0.6476 Remote Similarity NPC93778
0.6471 Remote Similarity NPC200513
0.6471 Remote Similarity NPC103486
0.646 Remote Similarity NPC469598
0.6455 Remote Similarity NPC319692
0.6455 Remote Similarity NPC325960
0.6442 Remote Similarity NPC469948
0.6442 Remote Similarity NPC75810
0.6442 Remote Similarity NPC2709
0.6442 Remote Similarity NPC65661
0.6441 Remote Similarity NPC44733
0.6436 Remote Similarity NPC472478
0.6435 Remote Similarity NPC233256
0.6435 Remote Similarity NPC195841
0.6415 Remote Similarity NPC259252
0.6415 Remote Similarity NPC226863
0.64 Remote Similarity NPC275494
0.64 Remote Similarity NPC59436
0.64 Remote Similarity NPC62336
0.64 Remote Similarity NPC74410
0.64 Remote Similarity NPC471409
0.64 Remote Similarity NPC321514
0.6396 Remote Similarity NPC184033
0.6381 Remote Similarity NPC474733
0.6381 Remote Similarity NPC194417
0.6381 Remote Similarity NPC474732
0.6381 Remote Similarity NPC31564
0.6381 Remote Similarity NPC145879
0.6381 Remote Similarity NPC474778
0.6379 Remote Similarity NPC475800
0.6373 Remote Similarity NPC90055
0.6373 Remote Similarity NPC472684
0.6373 Remote Similarity NPC327002
0.6373 Remote Similarity NPC55869
0.6373 Remote Similarity NPC149237
0.6373 Remote Similarity NPC477372
0.6373 Remote Similarity NPC121984
0.6373 Remote Similarity NPC44963
0.6371 Remote Similarity NPC470277
0.6364 Remote Similarity NPC180886
0.6364 Remote Similarity NPC263582
0.6364 Remote Similarity NPC470525
0.6355 Remote Similarity NPC184663
0.6355 Remote Similarity NPC472983
0.6355 Remote Similarity NPC477943
0.6355 Remote Similarity NPC31985
0.6355 Remote Similarity NPC1015
0.6355 Remote Similarity NPC477973
0.6348 Remote Similarity NPC119329
0.6346 Remote Similarity NPC227064
0.6346 Remote Similarity NPC476412
0.6346 Remote Similarity NPC472864
0.6346 Remote Similarity NPC321187
0.6346 Remote Similarity NPC58841
0.6346 Remote Similarity NPC237712
0.6346 Remote Similarity NPC19849
0.6346 Remote Similarity NPC161423
0.6346 Remote Similarity NPC329043
0.6337 Remote Similarity NPC476177
0.6337 Remote Similarity NPC472490
0.633 Remote Similarity NPC474807
0.633 Remote Similarity NPC478129
0.6321 Remote Similarity NPC470523
0.6321 Remote Similarity NPC475740
0.6321 Remote Similarity NPC58063
0.6321 Remote Similarity NPC473525
0.6321 Remote Similarity NPC38885
0.6316 Remote Similarity NPC152718
0.6316 Remote Similarity NPC226509
0.6316 Remote Similarity NPC476755
0.6311 Remote Similarity NPC470813
0.6311 Remote Similarity NPC216335
0.6311 Remote Similarity NPC476190
0.6311 Remote Similarity NPC142683
0.63 Remote Similarity NPC472300
0.63 Remote Similarity NPC197659
0.6296 Remote Similarity NPC473056
0.6296 Remote Similarity NPC85173
0.6296 Remote Similarity NPC191684
0.6289 Remote Similarity NPC160817
0.6286 Remote Similarity NPC470574
0.6286 Remote Similarity NPC76283
0.6286 Remote Similarity NPC86316
0.6286 Remote Similarity NPC263997
0.6286 Remote Similarity NPC241512
0.6286 Remote Similarity NPC6185
0.6286 Remote Similarity NPC132228
0.6286 Remote Similarity NPC8518
0.6286 Remote Similarity NPC106416
0.6286 Remote Similarity NPC29447
0.6281 Remote Similarity NPC176336
0.6275 Remote Similarity NPC476809
0.6275 Remote Similarity NPC108955
0.6275 Remote Similarity NPC104545
0.6273 Remote Similarity NPC476754
0.6271 Remote Similarity NPC218602
0.6271 Remote Similarity NPC470536
0.6271 Remote Similarity NPC474725
0.6263 Remote Similarity NPC476795
0.6262 Remote Similarity NPC206060
0.6262 Remote Similarity NPC473229
0.6262 Remote Similarity NPC471722
0.6262 Remote Similarity NPC470524
0.6262 Remote Similarity NPC472870
0.6261 Remote Similarity NPC474827
0.6261 Remote Similarity NPC474828
0.6261 Remote Similarity NPC68001
0.6261 Remote Similarity NPC98765
0.6261 Remote Similarity NPC199831
0.626 Remote Similarity NPC471109
0.625 Remote Similarity NPC140300
0.625 Remote Similarity NPC476344
0.625 Remote Similarity NPC22611
0.6239 Remote Similarity NPC230064
0.6239 Remote Similarity NPC477122
0.6239 Remote Similarity NPC476187
0.6239 Remote Similarity NPC272746
0.6239 Remote Similarity NPC165904
0.6239 Remote Similarity NPC179517
0.6239 Remote Similarity NPC473998
0.6239 Remote Similarity NPC470113
0.6238 Remote Similarity NPC189485
0.6238 Remote Similarity NPC469996
0.6238 Remote Similarity NPC260385
0.6238 Remote Similarity NPC110094
0.6238 Remote Similarity NPC280654
0.6238 Remote Similarity NPC198240
0.6238 Remote Similarity NPC80088
0.6238 Remote Similarity NPC253561
0.6238 Remote Similarity NPC4827
0.623 Remote Similarity NPC288629
0.6228 Remote Similarity NPC474348
0.6228 Remote Similarity NPC34193
0.6226 Remote Similarity NPC195640
0.6226 Remote Similarity NPC327115
0.6226 Remote Similarity NPC72133
0.6226 Remote Similarity NPC118648
0.6226 Remote Similarity NPC475022
0.6226 Remote Similarity NPC186975
0.6226 Remote Similarity NPC222613
0.6226 Remote Similarity NPC472869
0.6226 Remote Similarity NPC322672
0.6218 Remote Similarity NPC469603
0.6216 Remote Similarity NPC150041
0.6214 Remote Similarity NPC471898

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477964 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
0.6832 Remote Similarity NPD3668 Phase 3
0.6759 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6726 Remote Similarity NPD7333 Discontinued
0.6471 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6346 Remote Similarity NPD3133 Approved
0.6346 Remote Similarity NPD3666 Approved
0.6346 Remote Similarity NPD3665 Phase 1
0.6275 Remote Similarity NPD4695 Discontinued
0.6262 Remote Similarity NPD6672 Approved
0.6262 Remote Similarity NPD5737 Approved
0.6239 Remote Similarity NPD6079 Approved
0.6226 Remote Similarity NPD3618 Phase 1
0.6226 Remote Similarity NPD7521 Approved
0.6226 Remote Similarity NPD7334 Approved
0.6226 Remote Similarity NPD6684 Approved
0.6226 Remote Similarity NPD6409 Approved
0.6226 Remote Similarity NPD7146 Approved
0.6226 Remote Similarity NPD5330 Approved
0.6204 Remote Similarity NPD4753 Phase 2
0.6204 Remote Similarity NPD5328 Approved
0.619 Remote Similarity NPD4786 Approved
0.6154 Remote Similarity NPD4223 Phase 3
0.6154 Remote Similarity NPD4221 Approved
0.6154 Remote Similarity NPD3667 Approved
0.614 Remote Similarity NPD6404 Discontinued
0.6132 Remote Similarity NPD5329 Approved
0.6111 Remote Similarity NPD6909 Approved
0.6111 Remote Similarity NPD6908 Approved
0.6111 Remote Similarity NPD6903 Approved
0.6111 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6091 Remote Similarity NPD7515 Phase 2
0.6075 Remote Similarity NPD5279 Phase 3
0.6075 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6075 Remote Similarity NPD5690 Phase 2
0.6071 Remote Similarity NPD5210 Approved
0.6071 Remote Similarity NPD4629 Approved
0.6038 Remote Similarity NPD4197 Approved
0.602 Remote Similarity NPD4691 Approved
0.6018 Remote Similarity NPD7614 Phase 1
0.6018 Remote Similarity NPD5222 Approved
0.6018 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6018 Remote Similarity NPD7732 Phase 3
0.6018 Remote Similarity NPD5221 Approved
0.6 Remote Similarity NPD4096 Approved
0.6 Remote Similarity NPD790 Approved
0.5982 Remote Similarity NPD7748 Approved
0.5965 Remote Similarity NPD5173 Approved
0.5965 Remote Similarity NPD6083 Phase 2
0.5965 Remote Similarity NPD6084 Phase 2
0.5935 Remote Similarity NPD1376 Discontinued
0.5929 Remote Similarity NPD5695 Phase 3
0.5926 Remote Similarity NPD5280 Approved
0.5926 Remote Similarity NPD4690 Approved
0.5926 Remote Similarity NPD4693 Phase 3
0.5926 Remote Similarity NPD5205 Approved
0.5926 Remote Similarity NPD4689 Approved
0.5926 Remote Similarity NPD4688 Approved
0.5926 Remote Similarity NPD4138 Approved
0.5926 Remote Similarity NPD4623 Approved
0.5926 Remote Similarity NPD4694 Approved
0.5926 Remote Similarity NPD4519 Discontinued
0.5922 Remote Similarity NPD3617 Approved
0.5918 Remote Similarity NPD4137 Phase 3
0.5909 Remote Similarity NPD6080 Approved
0.5909 Remote Similarity NPD6904 Approved
0.5909 Remote Similarity NPD6673 Approved
0.5893 Remote Similarity NPD6399 Phase 3
0.5893 Remote Similarity NPD4202 Approved
0.5891 Remote Similarity NPD7122 Discontinued
0.5877 Remote Similarity NPD4697 Phase 3
0.5865 Remote Similarity NPD6914 Discontinued
0.5862 Remote Similarity NPD5286 Approved
0.5862 Remote Similarity NPD4696 Approved
0.5862 Remote Similarity NPD5285 Approved
0.5859 Remote Similarity NPD4747 Approved
0.5842 Remote Similarity NPD4058 Approved
0.5842 Remote Similarity NPD5733 Approved
0.5841 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5841 Remote Similarity NPD7900 Approved
0.5826 Remote Similarity NPD7902 Approved
0.5826 Remote Similarity NPD4755 Approved
0.5821 Remote Similarity NPD7260 Phase 2
0.5812 Remote Similarity NPD5223 Approved
0.5804 Remote Similarity NPD6050 Approved
0.5804 Remote Similarity NPD5281 Approved
0.5804 Remote Similarity NPD5284 Approved
0.5794 Remote Similarity NPD4788 Approved
0.5794 Remote Similarity NPD3527 Clinical (unspecified phase)
0.5789 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5776 Remote Similarity NPD5696 Approved
0.5766 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5763 Remote Similarity NPD5211 Phase 2
0.5763 Remote Similarity NPD5225 Approved
0.5763 Remote Similarity NPD4633 Approved
0.5763 Remote Similarity NPD5226 Approved
0.5763 Remote Similarity NPD5224 Approved
0.5755 Remote Similarity NPD857 Phase 3
0.5755 Remote Similarity NPD8028 Phase 2
0.5746 Remote Similarity NPD7751 Phase 1
0.5727 Remote Similarity NPD3573 Approved
0.5726 Remote Similarity NPD4700 Approved
0.5714 Remote Similarity NPD5692 Phase 3
0.5714 Remote Similarity NPD5175 Approved
0.5714 Remote Similarity NPD4754 Approved
0.5714 Remote Similarity NPD5174 Approved
0.5714 Remote Similarity NPD4195 Approved
0.5703 Remote Similarity NPD7517 Approved
0.5703 Remote Similarity NPD7518 Approved
0.5703 Remote Similarity NPD7519 Approved
0.5688 Remote Similarity NPD1694 Approved
0.5686 Remote Similarity NPD4687 Approved
0.5676 Remote Similarity NPD5208 Approved
0.5667 Remote Similarity NPD5141 Approved
0.5664 Remote Similarity NPD5693 Phase 1
0.5664 Remote Similarity NPD5694 Approved
0.5662 Remote Similarity NPD6845 Suspended
0.5656 Remote Similarity NPD6899 Approved
0.5656 Remote Similarity NPD6881 Approved
0.5644 Remote Similarity NPD5276 Approved
0.5636 Remote Similarity NPD6098 Approved
0.5635 Remote Similarity NPD3598 Phase 3
0.562 Remote Similarity NPD7128 Approved
0.562 Remote Similarity NPD6402 Approved
0.562 Remote Similarity NPD5739 Approved
0.562 Remote Similarity NPD6675 Approved

Structure

External Identifiers

PubChem CID   24179376
ChEMBL   CHEMBL1162080
ZINC  

Physicochemical Properties

Molecular Weight:  537.35
ALogP:  1.7802
MLogP:  3.99
XLogP:  7.719
# Rotatable Bonds:  20
Polar Surface Area:  92.29
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  37

Download Data

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Structure MOL file  
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Biological Activities  
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