Natural Product: NPC250960

Natural Product ID:  NPC250960
Common Name:   Paraherquamide E
IUPAC Name:  
Synonyms:  
Molecular Formula:   C28H35N3O4
Standard InCHIKey:  XNXXZRQPTAQILV-PYGUQFFJSA-N
Standard InCHI:  InChI=1S/C28H35N3O4/c1-16-9-11-31-15-26-14-27(25(4,5)19(26)13-28(16,31)23(33)30(26)6)17-7-8-18-21(20(17)29-22(27)32)34-12-10-24(2,3)35-18/h7-8,10,12,16,19H,9,11,13-15H2,1-6H3,(H,29,32)/t16-,19-,26+,27+,28+/m0/s1
Canonical SMILES:  OC1=Nc2c([C@@]31C[C@]14[C@H](C3(C)C)C[C@]3(N(C1)CC[C@@H]3C)C(=O)N4C)ccc1c2OC=CC(O1)(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
NPO23039 Turbo stenogyrus Species Turbinidae Eukaryota UNPD*
NPO23507 Fissistigma balansae Species Annonaceae Eukaryota UNPD*
NPO21925 Senecio serra Species Asteraceae Eukaryota UNPD*
NPO17526 Entada abyssinica Species Fabaceae Eukaryota UNPD*
NPO21989 Uvaria tanzaniae Species Annonaceae Eukaryota UNPD*
NPO23346 Penicillium cluniae Species Aspergillaceae Eukaryota PMID[16608209]
NPO12670 Lactobacillus plantarum Species Lactobacillaceae Bacteria UNPD*
NPO23713 Helina dubia Species Muscidae Eukaryota UNPD*
NPO22861 Amansia glomerata Species Rhodomelaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2212 Organism Oncopeltus fasciatus Oncopeltus fasciatus LD50 = 0.089 ug 16608209

  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 NPC250960 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 NPC71539
0.985 High Similarity NPC266994
0.9752 High Similarity NPC74216
0.9512 High Similarity NPC470821
0.823 Intermediate Similarity NPC205926
0.8186 Intermediate Similarity NPC37957
0.8018 Intermediate Similarity NPC153923
0.799 Intermediate Similarity NPC204970
0.7923 Intermediate Similarity NPC272706
0.7731 Intermediate Similarity NPC476651
0.7718 Intermediate Similarity NPC174629
0.7658 Intermediate Similarity NPC10653
0.7658 Intermediate Similarity NPC318525
0.7615 Intermediate Similarity NPC82541
0.7581 Intermediate Similarity NPC473422
0.7557 Intermediate Similarity NPC470002
0.7557 Intermediate Similarity NPC470001
0.7535 Intermediate Similarity NPC473460
0.7511 Intermediate Similarity NPC49583
0.7467 Intermediate Similarity NPC46259
0.7421 Intermediate Similarity NPC159815
0.7416 Intermediate Similarity NPC217294
0.7378 Intermediate Similarity NPC108826
0.7376 Intermediate Similarity NPC471532
0.7364 Intermediate Similarity NPC168250
0.7364 Intermediate Similarity NPC471561
0.7343 Intermediate Similarity NPC98197
0.7301 Intermediate Similarity NPC219397
0.7256 Intermediate Similarity NPC161804
0.719 Intermediate Similarity NPC473007
0.7188 Intermediate Similarity NPC470482
0.7188 Intermediate Similarity NPC470481
0.7188 Intermediate Similarity NPC10732
0.7186 Intermediate Similarity NPC476436
0.7182 Intermediate Similarity NPC14339
0.7168 Intermediate Similarity NPC471531
0.7167 Intermediate Similarity NPC477393
0.7163 Intermediate Similarity NPC39822
0.7155 Intermediate Similarity NPC248903
0.7155 Intermediate Similarity NPC477395
0.7143 Intermediate Similarity NPC231924
0.7136 Intermediate Similarity NPC473008
0.713 Intermediate Similarity NPC148124
0.713 Intermediate Similarity NPC477160
0.7112 Intermediate Similarity NPC26928
0.7107 Intermediate Similarity NPC477396
0.7103 Intermediate Similarity NPC28510
0.7094 Intermediate Similarity NPC477397
0.7091 Intermediate Similarity NPC474077
0.7087 Intermediate Similarity NPC99724
0.7085 Intermediate Similarity NPC317709
0.7085 Intermediate Similarity NPC329329
0.7082 Intermediate Similarity NPC470480
0.7078 Intermediate Similarity NPC67904
0.7078 Intermediate Similarity NPC127178
0.707 Intermediate Similarity NPC473004
0.7056 Intermediate Similarity NPC473569
0.7043 Intermediate Similarity NPC476069
0.7037 Intermediate Similarity NPC470485
0.7037 Intermediate Similarity NPC203972
0.7034 Intermediate Similarity NPC476429
0.7028 Intermediate Similarity NPC102760
0.7027 Intermediate Similarity NPC163829
0.7017 Intermediate Similarity NPC291173
0.7014 Intermediate Similarity NPC473005
0.7013 Intermediate Similarity NPC128476
0.7009 Intermediate Similarity NPC471513
0.6996 Remote Similarity NPC158551
0.6996 Remote Similarity NPC19175
0.6987 Remote Similarity NPC195636
0.6971 Remote Similarity NPC164608
0.6958 Remote Similarity NPC470785
0.6951 Remote Similarity NPC133609
0.6951 Remote Similarity NPC470484
0.6944 Remote Similarity NPC470483
0.6923 Remote Similarity NPC138830
0.692 Remote Similarity NPC195787
0.692 Remote Similarity NPC246140
0.6917 Remote Similarity NPC184680
0.6913 Remote Similarity NPC126556
0.6888 Remote Similarity NPC474183
0.6886 Remote Similarity NPC127996
0.6872 Remote Similarity NPC269449
0.687 Remote Similarity NPC234772
0.6855 Remote Similarity NPC189079
0.6853 Remote Similarity NPC222046
0.6849 Remote Similarity NPC230313
0.684 Remote Similarity NPC32064
0.684 Remote Similarity NPC313327
0.6837 Remote Similarity NPC276120
0.6833 Remote Similarity NPC100863
0.6828 Remote Similarity NPC475133
0.682 Remote Similarity NPC29531
0.6818 Remote Similarity NPC470784
0.6818 Remote Similarity NPC149962
0.6802 Remote Similarity NPC123859
0.6793 Remote Similarity NPC473458
0.6792 Remote Similarity NPC287152
0.6791 Remote Similarity NPC138083
0.679 Remote Similarity NPC469450
0.6787 Remote Similarity NPC144314
0.6781 Remote Similarity NPC288110
0.6774 Remote Similarity NPC230098
0.6773 Remote Similarity NPC471563
0.6771 Remote Similarity NPC242728
0.6763 Remote Similarity NPC476220
0.6763 Remote Similarity NPC160113
0.6762 Remote Similarity NPC276993
0.6762 Remote Similarity NPC293255
0.6762 Remote Similarity NPC181138
0.6762 Remote Similarity NPC21752
0.6762 Remote Similarity NPC210415
0.6762 Remote Similarity NPC298851
0.6761 Remote Similarity NPC166169
0.6757 Remote Similarity NPC50548
0.6743 Remote Similarity NPC64140
0.6743 Remote Similarity NPC174122
0.6739 Remote Similarity NPC119722
0.6738 Remote Similarity NPC77777
0.6736 Remote Similarity NPC154922
0.6735 Remote Similarity NPC469451
0.6735 Remote Similarity NPC469452
0.6729 Remote Similarity NPC270301
0.6726 Remote Similarity NPC268077
0.6726 Remote Similarity NPC475147
0.6725 Remote Similarity NPC219664
0.6721 Remote Similarity NPC58209
0.6712 Remote Similarity NPC66909
0.6711 Remote Similarity NPC311357
0.671 Remote Similarity NPC473006
0.6709 Remote Similarity NPC477394
0.6697 Remote Similarity NPC184933
0.6697 Remote Similarity NPC243626
0.6697 Remote Similarity NPC234069
0.6697 Remote Similarity NPC59827
0.6695 Remote Similarity NPC305984
0.6683 Remote Similarity NPC52059
0.6683 Remote Similarity NPC470069
0.6682 Remote Similarity NPC474470
0.6682 Remote Similarity NPC71124
0.6681 Remote Similarity NPC207971
0.668 Remote Similarity NPC329932
0.6667 Remote Similarity NPC59028
0.6667 Remote Similarity NPC92191
0.6667 Remote Similarity NPC203168
0.6653 Remote Similarity NPC476258
0.6653 Remote Similarity NPC304837
0.6652 Remote Similarity NPC267414
0.6651 Remote Similarity NPC21425
0.6651 Remote Similarity NPC4910
0.6651 Remote Similarity NPC329731
0.665 Remote Similarity NPC263709
0.665 Remote Similarity NPC97380
0.665 Remote Similarity NPC243673
0.665 Remote Similarity NPC310403
0.665 Remote Similarity NPC63210
0.665 Remote Similarity NPC148468
0.6639 Remote Similarity NPC122886
0.6638 Remote Similarity NPC475609
0.6623 Remote Similarity NPC476500
0.6621 Remote Similarity NPC477186
0.662 Remote Similarity NPC474745
0.6619 Remote Similarity NPC231198
0.6612 Remote Similarity NPC131486
0.6609 Remote Similarity NPC314817
0.6609 Remote Similarity NPC316297
0.6609 Remote Similarity NPC66191
0.6607 Remote Similarity NPC477527
0.6607 Remote Similarity NPC293624
0.6604 Remote Similarity NPC82533
0.6604 Remote Similarity NPC158148
0.6604 Remote Similarity NPC266176
0.6604 Remote Similarity NPC290759
0.6603 Remote Similarity NPC254700
0.6599 Remote Similarity NPC113455
0.6599 Remote Similarity NPC166712
0.6593 Remote Similarity NPC64576
0.6593 Remote Similarity NPC254045
0.6593 Remote Similarity NPC151470
0.6593 Remote Similarity NPC201055
0.6591 Remote Similarity NPC22689
0.6591 Remote Similarity NPC105055
0.659 Remote Similarity NPC115906
0.658 Remote Similarity NPC14390
0.6579 Remote Similarity NPC87714
0.6574 Remote Similarity NPC474325
0.6573 Remote Similarity NPC474708
0.6573 Remote Similarity NPC188400
0.6573 Remote Similarity NPC160100
0.6564 Remote Similarity NPC1464
0.6561 Remote Similarity NPC477526
0.656 Remote Similarity NPC229234
0.6558 Remote Similarity NPC49353
0.6558 Remote Similarity NPC304675
0.6557 Remote Similarity NPC34770
0.6555 Remote Similarity NPC470846
0.655 Remote Similarity NPC477161
0.6545 Remote Similarity NPC301501
0.6542 Remote Similarity NPC225597
0.6542 Remote Similarity NPC470739

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC250960 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
0.7343 Intermediate Similarity NPD7132 Clinical (unspecified phase)
0.6981 Remote Similarity NPD7280 Phase 3
0.6981 Remote Similarity NPD7281 Phase 3
0.6948 Remote Similarity NPD6851 Approved
0.6948 Remote Similarity NPD6853 Approved
0.6905 Remote Similarity NPD5312 Approved
0.6905 Remote Similarity NPD5313 Approved
0.6898 Remote Similarity NPD2845 Phase 2
0.6898 Remote Similarity NPD2843 Phase 2
0.6872 Remote Similarity NPD5645 Phase 3
0.6866 Remote Similarity NPD5525 Clinical (unspecified phase)
0.6842 Remote Similarity NPD4206 Approved
0.6828 Remote Similarity NPD3591 Approved
0.6828 Remote Similarity NPD3592 Approved
0.6826 Remote Similarity NPD7559 Phase 2
0.6818 Remote Similarity NPD7667 Clinical (unspecified phase)
0.6814 Remote Similarity NPD5772 Approved
0.6814 Remote Similarity NPD5773 Approved
0.6792 Remote Similarity NPD6625 Approved
0.679 Remote Similarity NPD7025 Clinical (unspecified phase)
0.6777 Remote Similarity NPD4498 Clinical (unspecified phase)
0.6761 Remote Similarity NPD6297 Approved
0.675 Remote Similarity NPD4885 Approved
0.6742 Remote Similarity NPD5582 Discontinued
0.6733 Remote Similarity NPD4210 Discontinued
0.6727 Remote Similarity NPD7125 Discontinued
0.6726 Remote Similarity NPD5102 Clinical (unspecified phase)
0.6712 Remote Similarity NPD2975 Approved
0.6712 Remote Similarity NPD6656 Clinical (unspecified phase)
0.6712 Remote Similarity NPD2973 Approved
0.6712 Remote Similarity NPD2974 Approved
0.6708 Remote Similarity NPD3442 Approved
0.6708 Remote Similarity NPD7048 Phase 3
0.6708 Remote Similarity NPD3441 Approved
0.6699 Remote Similarity NPD5967 Approved
0.6697 Remote Similarity NPD6608 Clinical (unspecified phase)
0.6696 Remote Similarity NPD7174 Clinical (unspecified phase)
0.6696 Remote Similarity NPD4580 Approved
0.6695 Remote Similarity NPD6997 Phase 2
0.6695 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7278 Phase 2
0.6667 Remote Similarity NPD4166 Phase 2
0.6667 Remote Similarity NPD7279 Phase 2
0.6652 Remote Similarity NPD5561 Approved
0.6652 Remote Similarity NPD5562 Approved
0.664 Remote Similarity NPD8255 Phase 2
0.6637 Remote Similarity NPD3106 Clinical (unspecified phase)
0.6623 Remote Similarity NPD7607 Clinical (unspecified phase)
0.6621 Remote Similarity NPD7291 Discontinued
0.6621 Remote Similarity NPD4157 Discontinued
0.6619 Remote Similarity NPD6107 Approved
0.6618 Remote Similarity NPD6063 Approved
0.6607 Remote Similarity NPD5071 Phase 2
0.6597 Remote Similarity NPD7820 Phase 3
0.6593 Remote Similarity NPD2494 Approved
0.6593 Remote Similarity NPD6321 Discontinued
0.6593 Remote Similarity NPD3452 Approved
0.6593 Remote Similarity NPD3450 Approved
0.6593 Remote Similarity NPD2493 Approved
0.659 Remote Similarity NPD2971 Approved
0.659 Remote Similarity NPD2968 Approved
0.6588 Remote Similarity NPD6071 Discontinued
0.6586 Remote Similarity NPD8359 Phase 2
0.6581 Remote Similarity NPD5025 Approved
0.6581 Remote Similarity NPD7047 Phase 3
0.6579 Remote Similarity NPD4582 Approved
0.6579 Remote Similarity NPD6644 Discontinued
0.6579 Remote Similarity NPD4583 Approved
0.6579 Remote Similarity NPD4040 Phase 1
0.657 Remote Similarity NPD5294 Clinical (unspecified phase)
0.6569 Remote Similarity NPD7821 Clinical (unspecified phase)
0.6567 Remote Similarity NPD7571 Clinical (unspecified phase)
0.6561 Remote Similarity NPD2490 Approved
0.6561 Remote Similarity NPD2488 Approved
0.6553 Remote Similarity NPD4772 Phase 2
0.6553 Remote Similarity NPD4773 Phase 2
0.655 Remote Similarity NPD8161 Suspended
0.6535 Remote Similarity NPD4002 Approved
0.6535 Remote Similarity NPD4004 Approved
0.652 Remote Similarity NPD3641 Approved
0.652 Remote Similarity NPD3639 Approved
0.652 Remote Similarity NPD3640 Phase 3
0.6511 Remote Similarity NPD8149 Discontinued
0.6509 Remote Similarity NPD7315 Approved
0.6504 Remote Similarity NPD7810 Phase 3
0.6504 Remote Similarity NPD7811 Phase 3
0.6504 Remote Similarity NPD4846 Phase 2
0.6502 Remote Similarity NPD3631 Phase 3
0.6498 Remote Similarity NPD2899 Discontinued
0.6494 Remote Similarity NPD8027 Approved
0.649 Remote Similarity NPD6060 Clinical (unspecified phase)
0.6489 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6476 Remote Similarity NPD7255 Clinical (unspecified phase)
0.6459 Remote Similarity NPD7956 Approved
0.6459 Remote Similarity NPD7955 Approved
0.6458 Remote Similarity NPD3912 Discontinued
0.6457 Remote Similarity NPD7296 Approved
0.6457 Remote Similarity NPD7859 Phase 2
0.6452 Remote Similarity NPD6654 Clinical (unspecified phase)
0.645 Remote Similarity NPD7263 Phase 2
0.6439 Remote Similarity NPD7131 Phase 3
0.6439 Remote Similarity NPD2122 Discontinued
0.6432 Remote Similarity NPD3051 Approved
0.6425 Remote Similarity NPD5617 Suspended
0.6419 Remote Similarity NPD5602 Clinical (unspecified phase)
0.6416 Remote Similarity NPD4604 Approved
0.6416 Remote Similarity NPD4605 Approved
0.6411 Remote Similarity NPD6668 Clinical (unspecified phase)
0.641 Remote Similarity NPD5676 Approved
0.6409 Remote Similarity NPD6618 Phase 2
0.6402 Remote Similarity NPD7858 Clinical (unspecified phase)
0.6402 Remote Similarity NPD3437 Discontinued
0.6402 Remote Similarity NPD2970 Approved
0.6402 Remote Similarity NPD2969 Approved
0.6402 Remote Similarity NPD2216 Approved
0.6402 Remote Similarity NPD2215 Approved
0.6398 Remote Similarity NPD7833 Phase 2
0.6398 Remote Similarity NPD7832 Clinical (unspecified phase)
0.6398 Remote Similarity NPD7831 Phase 2
0.6396 Remote Similarity NPD7906 Approved
0.6394 Remote Similarity NPD7110 Phase 1
0.6394 Remote Similarity NPD7109 Clinical (unspecified phase)
0.6383 Remote Similarity NPD7225 Discontinued
0.6381 Remote Similarity NPD2563 Approved
0.6381 Remote Similarity NPD2560 Approved
0.6375 Remote Similarity NPD7556 Discontinued
0.6375 Remote Similarity NPD7805 Phase 3
0.6372 Remote Similarity NPD4481 Phase 3
0.6372 Remote Similarity NPD2898 Approved
0.6368 Remote Similarity NPD6377 Clinical (unspecified phase)
0.6367 Remote Similarity NPD7284 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1769 Discontinued
0.636 Remote Similarity NPD6874 Approved
0.6359 Remote Similarity NPD3050 Clinical (unspecified phase)
0.6357 Remote Similarity NPD8461 Discontinued
0.6355 Remote Similarity NPD7608 Discontinued
0.6351 Remote Similarity NPD8103 Clinical (unspecified phase)
0.635 Remote Similarity NPD2161 Phase 2
0.6347 Remote Similarity NPD7149 Clinical (unspecified phase)
0.6347 Remote Similarity NPD6104 Discontinued
0.6346 Remote Similarity NPD1337 Clinical (unspecified phase)
0.6341 Remote Similarity NPD4123 Phase 3
0.6339 Remote Similarity NPD3808 Clinical (unspecified phase)
0.6337 Remote Similarity NPD7426 Phase 1
0.6336 Remote Similarity NPD7803 Approved
0.6335 Remote Similarity NPD6716 Phase 1
0.6333 Remote Similarity NPD6818 Clinical (unspecified phase)
0.633 Remote Similarity NPD5557 Phase 1
0.6329 Remote Similarity NPD4124 Clinical (unspecified phase)
0.6323 Remote Similarity NPD5620 Clinical (unspecified phase)
0.632 Remote Similarity NPD8017 Clinical (unspecified phase)
0.632 Remote Similarity NPD7497 Discontinued
0.632 Remote Similarity NPD8016 Phase 3
0.6316 Remote Similarity NPD4420 Approved
0.6316 Remote Similarity NPD6877 Discontinued
0.6311 Remote Similarity NPD3633 Approved
0.6311 Remote Similarity NPD3634 Approved
0.6308 Remote Similarity NPD7126 Discontinued
0.6308 Remote Similarity NPD4986 Clinical (unspecified phase)
0.6304 Remote Similarity NPD6238 Discontinued
0.6301 Remote Similarity NPD6211 Clinical (unspecified phase)
0.6298 Remote Similarity NPD5811 Approved
0.6298 Remote Similarity NPD4997 Clinical (unspecified phase)
0.6296 Remote Similarity NPD27 Approved
0.6296 Remote Similarity NPD2489 Approved
0.629 Remote Similarity NPD7311 Approved
0.629 Remote Similarity NPD7310 Approved
0.629 Remote Similarity NPD7313 Approved
0.629 Remote Similarity NPD4578 Approved
0.629 Remote Similarity NPD5917 Clinical (unspecified phase)
0.629 Remote Similarity NPD7312 Approved
0.629 Remote Similarity NPD4577 Approved
0.6288 Remote Similarity NPD5547 Clinical (unspecified phase)
0.6284 Remote Similarity NPD8156 Discontinued
0.6282 Remote Similarity NPD2906 Approved
0.6282 Remote Similarity NPD5658 Approved
0.6282 Remote Similarity NPD2907 Approved
0.6279 Remote Similarity NPD8492 Approved
0.6278 Remote Similarity NPD4663 Approved
0.6277 Remote Similarity NPD5005 Approved
0.6277 Remote Similarity NPD5006 Approved
0.6277 Remote Similarity NPD3057 Approved
0.6276 Remote Similarity NPD3940 Clinical (unspecified phase)
0.6262 Remote Similarity NPD5677 Discontinued
0.6262 Remote Similarity NPD1754 Clinical (unspecified phase)
0.6262 Remote Similarity NPD2904 Discontinued
0.6261 Remote Similarity NPD6519 Phase 2
0.6261 Remote Similarity NPD6612 Phase 2
0.6261 Remote Similarity NPD7309 Approved
0.6261 Remote Similarity NPD7501 Clinical (unspecified phase)
0.6261 Remote Similarity NPD8053 Approved
0.6261 Remote Similarity NPD8054 Approved
0.626 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6256 Remote Similarity NPD4237 Approved
0.6256 Remote Similarity NPD4236 Phase 3
0.6255 Remote Similarity NPD5566 Clinical (unspecified phase)
0.625 Remote Similarity NPD6568 Discontinued
0.625 Remote Similarity NPD6494 Phase 2
0.625 Remote Similarity NPD3349 Phase 2
0.625 Remote Similarity NPD7243 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   9898611
ChEMBL   CHEMBL2252929
ZINC  

Physicochemical Properties

Molecular Weight:  477.26
ALogP:  -0.1757
MLogP:  3.77
XLogP:  3.494
# Rotatable Bonds:  7
Polar Surface Area:  74.6
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  35

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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