Natural Product: NPC475609

Natural Product ID:  NPC475609
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C31H36N2O9S2
Standard InCHIKey:  NUNCDQJROUUESZ-UBQWZBIISA-N
Standard InCHI:  InChI=1S/C31H36N2O9S2/c1-7-15(2)24(35)16(3)25(36)17(4)27(38)42-21-11-12-41-14-18-13-30(43-5)28(39)33-23-19(9-8-10-20(23)34)26(37)31(33,44-6)29(40)32(30)22(18)21/h7-12,14,16-17,21-22,25-26,34,36-37H,13H2,1-6H3/b15-7+/t16?,17?,21-,22-,25?,26+,30+,31+/m0/s1
Canonical SMILES:  C/C=C(/C(=O)C(C(C(C(=O)O[C@H]1C=COC=C2[C@@H]1N1C(=O)[C@]3(SC)[C@H](O)c4c(N3C(=O)[C@@]1(C2)SC)c(O)ccc4)C)O)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
NPO33429 menisporopsis theobromae bcc 3975 Species NA Eukaryota PMID[17067151]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 1240 nM 22746380
NPT91 Cell Line KB Homo sapiens IC50 > 31000 nM 20591538
NPT485 Organism Plasmodium falciparum (isolate K1 / Thailand) Plasmodium falciparum K1 IC50 = 2950 nM 17489633
NPT639 Cell Line NCI-H187 Homo sapiens IC50 = 20300 nM 15203133
NPT2 Others Unspecified IC50 > 31000 nM 25581396

  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 NPC475609 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
0.8402 Intermediate Similarity NPC302235
0.797 Intermediate Similarity NPC166169
0.774 Intermediate Similarity NPC218733
0.774 Intermediate Similarity NPC132874
0.774 Intermediate Similarity NPC265642
0.774 Intermediate Similarity NPC138615
0.7678 Intermediate Similarity NPC1464
0.7488 Intermediate Similarity NPC195787
0.7488 Intermediate Similarity NPC246140
0.7302 Intermediate Similarity NPC469732
0.7265 Intermediate Similarity NPC234772
0.7237 Intermediate Similarity NPC122886
0.7217 Intermediate Similarity NPC470485
0.7179 Intermediate Similarity NPC475342
0.7177 Intermediate Similarity NPC262725
0.7174 Intermediate Similarity NPC471513
0.7123 Intermediate Similarity NPC470483
0.7087 Intermediate Similarity NPC477394
0.7074 Intermediate Similarity NPC148124
0.7067 Intermediate Similarity NPC316297
0.7067 Intermediate Similarity NPC66191
0.7067 Intermediate Similarity NPC314817
0.7054 Intermediate Similarity NPC470482
0.7054 Intermediate Similarity NPC470481
0.7044 Intermediate Similarity NPC33507
0.7031 Intermediate Similarity NPC99724
0.7029 Intermediate Similarity NPC477395
0.7026 Intermediate Similarity NPC248903
0.7018 Intermediate Similarity NPC138830
0.7018 Intermediate Similarity NPC222046
0.6983 Remote Similarity NPC26928
0.6966 Remote Similarity NPC477397
0.6953 Remote Similarity NPC473458
0.6943 Remote Similarity NPC288110
0.6912 Remote Similarity NPC472114
0.6912 Remote Similarity NPC472115
0.69 Remote Similarity NPC77777
0.6892 Remote Similarity NPC470484
0.6881 Remote Similarity NPC474058
0.6875 Remote Similarity NPC330683
0.6875 Remote Similarity NPC329567
0.6864 Remote Similarity NPC67904
0.6852 Remote Similarity NPC204970
0.6849 Remote Similarity NPC160113
0.6849 Remote Similarity NPC476220
0.6849 Remote Similarity NPC100863
0.6837 Remote Similarity NPC5630
0.6833 Remote Similarity NPC301501
0.6832 Remote Similarity NPC301163
0.6828 Remote Similarity NPC127996
0.6822 Remote Similarity NPC329731
0.682 Remote Similarity NPC291173
0.6792 Remote Similarity NPC167763
0.6792 Remote Similarity NPC470903
0.6792 Remote Similarity NPC470112
0.6789 Remote Similarity NPC184933
0.6789 Remote Similarity NPC59827
0.678 Remote Similarity NPC74216
0.6779 Remote Similarity NPC137627
0.6773 Remote Similarity NPC112937
0.6766 Remote Similarity NPC266994
0.6763 Remote Similarity NPC475123
0.6763 Remote Similarity NPC475204
0.6762 Remote Similarity NPC329932
0.6762 Remote Similarity NPC477393
0.6756 Remote Similarity NPC478075
0.675 Remote Similarity NPC154922
0.6749 Remote Similarity NPC469452
0.6746 Remote Similarity NPC476227
0.6737 Remote Similarity NPC470480
0.6736 Remote Similarity NPC476258
0.6736 Remote Similarity NPC304837
0.6728 Remote Similarity NPC203628
0.6727 Remote Similarity NPC161804
0.6726 Remote Similarity NPC470491
0.6709 Remote Similarity NPC478141
0.6707 Remote Similarity NPC477396
0.6697 Remote Similarity NPC473004
0.6697 Remote Similarity NPC477527
0.6695 Remote Similarity NPC10653
0.6695 Remote Similarity NPC318525
0.6695 Remote Similarity NPC476436
0.6682 Remote Similarity NPC232600
0.6681 Remote Similarity NPC223242
0.6681 Remote Similarity NPC159815
0.668 Remote Similarity NPC113455
0.668 Remote Similarity NPC469451
0.6667 Remote Similarity NPC270301
0.6667 Remote Similarity NPC469450
0.6667 Remote Similarity NPC4910
0.6667 Remote Similarity NPC279871
0.6667 Remote Similarity NPC87714
0.6653 Remote Similarity NPC19175
0.6652 Remote Similarity NPC90967
0.6651 Remote Similarity NPC477526
0.6651 Remote Similarity NPC475421
0.6638 Remote Similarity NPC250960
0.6638 Remote Similarity NPC126556
0.6638 Remote Similarity NPC71539
0.6637 Remote Similarity NPC246303
0.6636 Remote Similarity NPC243626
0.6636 Remote Similarity NPC314659
0.6635 Remote Similarity NPC129624
0.6625 Remote Similarity NPC139373
0.6623 Remote Similarity NPC477160
0.6618 Remote Similarity NPC52059
0.6618 Remote Similarity NPC470069
0.6609 Remote Similarity NPC10732
0.6608 Remote Similarity NPC212123
0.6606 Remote Similarity NPC174629
0.6606 Remote Similarity NPC22689
0.6606 Remote Similarity NPC303214
0.6606 Remote Similarity NPC105055
0.6603 Remote Similarity NPC40234
0.6599 Remote Similarity NPC120239
0.6593 Remote Similarity NPC268077
0.659 Remote Similarity NPC21425
0.6589 Remote Similarity NPC197335
0.6588 Remote Similarity NPC26108
0.6584 Remote Similarity NPC131977
0.6581 Remote Similarity NPC219397
0.6581 Remote Similarity NPC315804
0.6581 Remote Similarity NPC313804
0.6573 Remote Similarity NPC269750
0.6573 Remote Similarity NPC194671
0.657 Remote Similarity NPC472923
0.6557 Remote Similarity NPC474183
0.6556 Remote Similarity NPC476429
0.6553 Remote Similarity NPC478007
0.6552 Remote Similarity NPC189661
0.6549 Remote Similarity NPC207971
0.6542 Remote Similarity NPC470821
0.6542 Remote Similarity NPC39822
0.654 Remote Similarity NPC139085
0.654 Remote Similarity NPC251212
0.654 Remote Similarity NPC214626
0.654 Remote Similarity NPC306804
0.6537 Remote Similarity NPC314056
0.6532 Remote Similarity NPC170333
0.653 Remote Similarity NPC474059
0.6528 Remote Similarity NPC294951
0.6525 Remote Similarity NPC46259
0.6525 Remote Similarity NPC128476
0.6522 Remote Similarity NPC269449
0.652 Remote Similarity NPC14339
0.6516 Remote Similarity NPC314702
0.6516 Remote Similarity NPC314083
0.6513 Remote Similarity NPC231924
0.6511 Remote Similarity NPC37957
0.6509 Remote Similarity NPC155506
0.6509 Remote Similarity NPC473006
0.6509 Remote Similarity NPC159767
0.6509 Remote Similarity NPC30749
0.6507 Remote Similarity NPC107938
0.6507 Remote Similarity NPC294516
0.6505 Remote Similarity NPC263709
0.6505 Remote Similarity NPC310403
0.6505 Remote Similarity NPC97380
0.6505 Remote Similarity NPC63210
0.6505 Remote Similarity NPC243673
0.6505 Remote Similarity NPC148468
0.65 Remote Similarity NPC28510
0.65 Remote Similarity NPC25401
0.6498 Remote Similarity NPC251071
0.6498 Remote Similarity NPC322621
0.6498 Remote Similarity NPC473007
0.6498 Remote Similarity NPC299806
0.6498 Remote Similarity NPC478008
0.6496 Remote Similarity NPC195636
0.6495 Remote Similarity NPC99043
0.6495 Remote Similarity NPC218594
0.6494 Remote Similarity NPC313587
0.6494 Remote Similarity NPC315893
0.6494 Remote Similarity NPC316110
0.6493 Remote Similarity NPC89831
0.6491 Remote Similarity NPC477161
0.649 Remote Similarity NPC470784
0.6489 Remote Similarity NPC478012
0.6489 Remote Similarity NPC478011
0.6486 Remote Similarity NPC230313
0.6481 Remote Similarity NPC148391
0.6479 Remote Similarity NPC50016
0.6479 Remote Similarity NPC476441
0.6468 Remote Similarity NPC87391
0.6466 Remote Similarity NPC305542
0.6466 Remote Similarity NPC119722
0.6464 Remote Similarity NPC314176
0.6463 Remote Similarity NPC53344
0.6462 Remote Similarity NPC181138
0.6462 Remote Similarity NPC21752
0.6462 Remote Similarity NPC293255
0.6462 Remote Similarity NPC210415
0.6462 Remote Similarity NPC298851
0.6462 Remote Similarity NPC276993
0.6462 Remote Similarity NPC478013
0.6462 Remote Similarity NPC96901
0.6461 Remote Similarity NPC220852
0.6456 Remote Similarity NPC211525
0.6456 Remote Similarity NPC153694
0.6455 Remote Similarity NPC473298

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475609 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
0.6963 Remote Similarity NPD6659 Phase 2
0.6906 Remote Similarity NPD6518 Discontinued
0.6903 Remote Similarity NPD4494 Approved
0.6903 Remote Similarity NPD4492 Approved
0.6901 Remote Similarity NPD8103 Clinical (unspecified phase)
0.6875 Remote Similarity NPD4082 Approved
0.6875 Remote Similarity NPD2907 Approved
0.6875 Remote Similarity NPD2906 Approved
0.6856 Remote Similarity NPD3940 Clinical (unspecified phase)
0.6833 Remote Similarity NPD6321 Discontinued
0.6822 Remote Similarity NPD6891 Phase 2
0.6816 Remote Similarity NPD4465 Phase 2
0.6816 Remote Similarity NPD4467 Phase 2
0.6814 Remote Similarity NPD5860 Discontinued
0.6787 Remote Similarity NPD6805 Discontinued
0.6726 Remote Similarity NPD3472 Approved
0.6726 Remote Similarity NPD4022 Approved
0.6711 Remote Similarity NPD4493 Discontinued
0.6711 Remote Similarity NPD1945 Phase 1
0.6695 Remote Similarity NPD3437 Discontinued
0.6695 Remote Similarity NPD7186 Phase 3
0.6682 Remote Similarity NPD6238 Discontinued
0.6681 Remote Similarity NPD3888 Discontinued
0.6667 Remote Similarity NPD4456 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7805 Phase 3
0.6667 Remote Similarity NPD3372 Discontinued
0.6667 Remote Similarity NPD3893 Discontinued
0.6652 Remote Similarity NPD4455 Discontinued
0.6651 Remote Similarity NPD5994 Discontinued
0.662 Remote Similarity NPD6654 Clinical (unspecified phase)
0.661 Remote Similarity NPD3912 Discontinued
0.6608 Remote Similarity NPD4596 Phase 1
0.6606 Remote Similarity NPD5113 Approved
0.6606 Remote Similarity NPD5114 Approved
0.6606 Remote Similarity NPD5112 Approved
0.6592 Remote Similarity NPD6874 Approved
0.6588 Remote Similarity NPD7449 Clinical (unspecified phase)
0.6574 Remote Similarity NPD8463 Approved
0.6569 Remote Similarity NPD7118 Clinical (unspecified phase)
0.6557 Remote Similarity NPD5603 Clinical (unspecified phase)
0.6553 Remote Similarity NPD5433 Clinical (unspecified phase)
0.6553 Remote Similarity NPD3783 Clinical (unspecified phase)
0.6549 Remote Similarity NPD7205 Discontinued
0.6547 Remote Similarity NPD4668 Phase 2
0.6528 Remote Similarity NPD7281 Phase 3
0.6528 Remote Similarity NPD7280 Phase 3
0.6516 Remote Similarity NPD8157 Clinical (unspecified phase)
0.6507 Remote Similarity NPD3351 Approved
0.6507 Remote Similarity NPD2162 Clinical (unspecified phase)
0.6496 Remote Similarity NPD8461 Discontinued
0.6484 Remote Similarity NPD6608 Clinical (unspecified phase)
0.6476 Remote Similarity NPD6478 Clinical (unspecified phase)
0.6476 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6473 Remote Similarity NPD6199 Discontinued
0.6463 Remote Similarity NPD3350 Approved
0.6463 Remote Similarity NPD7560 Approved
0.646 Remote Similarity NPD7566 Clinical (unspecified phase)
0.6447 Remote Similarity NPD5102 Clinical (unspecified phase)
0.6444 Remote Similarity NPD7821 Clinical (unspecified phase)
0.6444 Remote Similarity NPD7810 Phase 3
0.6444 Remote Similarity NPD7811 Phase 3
0.6435 Remote Similarity NPD7149 Clinical (unspecified phase)
0.6432 Remote Similarity NPD7071 Clinical (unspecified phase)
0.6432 Remote Similarity NPD6795 Clinical (unspecified phase)
0.6425 Remote Similarity NPD5077 Approved
0.6425 Remote Similarity NPD5294 Clinical (unspecified phase)
0.6425 Remote Similarity NPD5076 Approved
0.6422 Remote Similarity NPD6851 Approved
0.6422 Remote Similarity NPD6853 Approved
0.642 Remote Similarity NPD7664 Discontinued
0.6402 Remote Similarity NPD7820 Phase 3
0.6398 Remote Similarity NPD2680 Approved
0.6398 Remote Similarity NPD2681 Approved
0.6396 Remote Similarity NPD3479 Discontinued
0.6392 Remote Similarity NPD8255 Phase 2
0.6391 Remote Similarity NPD6973 Clinical (unspecified phase)
0.6389 Remote Similarity NPD6879 Phase 2
0.6389 Remote Similarity NPD6878 Phase 2
0.6383 Remote Similarity NPD7167 Discontinued
0.6376 Remote Similarity NPD6644 Discontinued
0.6372 Remote Similarity NPD5312 Approved
0.6372 Remote Similarity NPD5313 Approved
0.6371 Remote Similarity NPD7432 Phase 2
0.6368 Remote Similarity NPD4652 Approved
0.636 Remote Similarity NPD8356 Approved
0.6359 Remote Similarity NPD3684 Discontinued
0.6351 Remote Similarity NPD6505 Approved
0.6351 Remote Similarity NPD6504 Approved
0.6348 Remote Similarity NPD6260 Discontinued
0.6343 Remote Similarity NPD5484 Approved
0.6343 Remote Similarity NPD5485 Approved
0.6343 Remote Similarity NPD7695 Clinical (unspecified phase)
0.634 Remote Similarity NPD4897 Phase 2
0.6337 Remote Similarity NPD4898 Clinical (unspecified phase)
0.6333 Remote Similarity NPD2098 Approved
0.6332 Remote Similarity NPD7064 Clinical (unspecified phase)
0.6329 Remote Similarity NPD7692 Discontinued
0.6327 Remote Similarity NPD6625 Approved
0.6322 Remote Similarity NPD8430 Approved
0.6321 Remote Similarity NPD2017 Approved
0.6321 Remote Similarity NPD2888 Approved
0.6321 Remote Similarity NPD2889 Approved
0.6321 Remote Similarity NPD2890 Approved
0.6316 Remote Similarity NPD7600 Phase 2
0.6313 Remote Similarity NPD6211 Clinical (unspecified phase)
0.6313 Remote Similarity NPD6293 Clinical (unspecified phase)
0.6311 Remote Similarity NPD5582 Discontinued
0.6309 Remote Similarity NPD4997 Clinical (unspecified phase)
0.6306 Remote Similarity NPD7628 Phase 3
0.6306 Remote Similarity NPD5928 Phase 1
0.6306 Remote Similarity NPD7630 Phase 3
0.6306 Remote Similarity NPD7629 Clinical (unspecified phase)
0.6304 Remote Similarity NPD3298 Approved
0.6303 Remote Similarity NPD2899 Discontinued
0.6301 Remote Similarity NPD7550 Clinical (unspecified phase)
0.6301 Remote Similarity NPD7551 Clinical (unspecified phase)
0.6291 Remote Similarity NPD5186 Approved
0.6291 Remote Similarity NPD5183 Approved
0.629 Remote Similarity NPD4515 Suspended
0.6281 Remote Similarity NPD7223 Discontinued
0.6281 Remote Similarity NPD7224 Discontinued
0.628 Remote Similarity NPD6716 Phase 1
0.6278 Remote Similarity NPD4370 Phase 3
0.6277 Remote Similarity NPD7174 Clinical (unspecified phase)
0.6274 Remote Similarity NPD5823 Approved
0.6271 Remote Similarity NPD4679 Discontinued
0.6268 Remote Similarity NPD7599 Phase 2
0.6267 Remote Similarity NPD5900 Clinical (unspecified phase)
0.6262 Remote Similarity NPD5137 Approved
0.6256 Remote Similarity NPD3253 Clinical (unspecified phase)
0.6256 Remote Similarity NPD6884 Clinical (unspecified phase)
0.6255 Remote Similarity NPD3879 Approved
0.6255 Remote Similarity NPD7412 Clinical (unspecified phase)
0.625 Remote Similarity NPD7048 Phase 3
0.625 Remote Similarity NPD4846 Phase 2
0.625 Remote Similarity NPD6982 Phase 2
0.6245 Remote Similarity NPD5025 Approved
0.6239 Remote Similarity NPD5445 Approved
0.6239 Remote Similarity NPD6297 Approved
0.6238 Remote Similarity NPD2097 Approved
0.6234 Remote Similarity NPD5055 Clinical (unspecified phase)
0.6234 Remote Similarity NPD5496 Approved
0.6221 Remote Similarity NPD5521 Clinical (unspecified phase)
0.6221 Remote Similarity NPD3449 Discontinued
0.622 Remote Similarity NPD8102 Discontinued
0.622 Remote Similarity NPD7031 Phase 1
0.6217 Remote Similarity NPD956 Clinical (unspecified phase)
0.6213 Remote Similarity NPD3878 Approved
0.6211 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6211 Remote Similarity NPD5564 Approved
0.6211 Remote Similarity NPD7238 Clinical (unspecified phase)
0.6208 Remote Similarity NPD3308 Approved
0.6207 Remote Similarity NPD6551 Clinical (unspecified phase)
0.6207 Remote Similarity NPD8161 Suspended
0.6204 Remote Similarity NPD4981 Phase 2
0.6204 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6195 Remote Similarity NPD5941 Approved
0.6195 Remote Similarity NPD5942 Approved
0.619 Remote Similarity NPD6060 Clinical (unspecified phase)
0.619 Remote Similarity NPD3802 Phase 3
0.6189 Remote Similarity NPD4086 Phase 1
0.6188 Remote Similarity NPD5852 Approved
0.6188 Remote Similarity NPD5265 Approved
0.6188 Remote Similarity NPD5851 Approved
0.6188 Remote Similarity NPD5264 Approved
0.6186 Remote Similarity NPD7178 Clinical (unspecified phase)
0.6184 Remote Similarity NPD4420 Approved
0.6184 Remote Similarity NPD5071 Phase 2
0.6183 Remote Similarity NPD5506 Approved
0.6183 Remote Similarity NPD5507 Approved
0.6181 Remote Similarity NPD2569 Approved
0.6181 Remote Similarity NPD2567 Approved
0.618 Remote Similarity NPD7043 Discontinued
0.618 Remote Similarity NPD5514 Discontinued
0.6179 Remote Similarity NPD7284 Clinical (unspecified phase)
0.6176 Remote Similarity NPD2433 Clinical (unspecified phase)
0.617 Remote Similarity NPD4900 Clinical (unspecified phase)
0.6168 Remote Similarity NPD7126 Discontinued
0.6167 Remote Similarity NPD3307 Approved
0.6164 Remote Similarity NPD1294 Discontinued
0.6163 Remote Similarity NPD8492 Approved
0.616 Remote Similarity NPD7677 Discontinued
0.6157 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6157 Remote Similarity NPD3271 Approved
0.6157 Remote Similarity NPD3275 Approved
0.6157 Remote Similarity NPD3297 Approved
0.615 Remote Similarity NPD5610 Approved
0.6148 Remote Similarity NPD7603 Discontinued
0.6147 Remote Similarity NPD5005 Approved
0.6147 Remote Similarity NPD5006 Approved
0.6147 Remote Similarity NPD3050 Clinical (unspecified phase)
0.6147 Remote Similarity NPD5600 Discontinued
0.6145 Remote Similarity NPD3006 Discontinued
0.6144 Remote Similarity NPD7272 Discontinued
0.6143 Remote Similarity NPD1769 Discontinued
0.6141 Remote Similarity NPD7858 Clinical (unspecified phase)
0.6135 Remote Similarity NPD1670 Discontinued
0.6135 Remote Similarity NPD8330 Clinical (unspecified phase)
0.6133 Remote Similarity NPD6475 Phase 2
0.613 Remote Similarity NPD6519 Phase 2

Structure

External Identifiers

PubChem CID   16091526
ChEMBL   CHEMBL509235
ZINC  

Physicochemical Properties

Molecular Weight:  644.19
ALogP:  -0.2316
MLogP:  3.44
XLogP:  0.818
# Rotatable Bonds:  18
Polar Surface Area:  204.51
# H-Bond Aceptor:  10
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  44

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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