Natural Product: NPC471561

Natural Product ID:  NPC471561
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C41H49N7O11
Standard InCHIKey:  UIOVMVMPINDBGQ-KAFNCUNNSA-N
Standard InCHI:  InChI=1S/C41H49N7O11/c1-22-36(49)43-23(2)39(52)45(4)31(17-25-9-13-28(57-7)14-10-25)37(50)44-24(3)40(53)47(6)33-18-26-11-15-29(16-12-26)59-35-20-27(30(48(55)56)21-34(35)58-8)19-32(38(51)42-22)46(5)41(33)54/h9-16,20-24,31-33H,17-19H2,1-8H3,(H,42,51)(H,43,49)(H,44,50)/t22-,23+,24+,31+,32+,33+/m1/s1
Canonical SMILES:  COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)c(cc3OC)N(=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
NPO26542 Rubia cordifolia Species Rubiaceae Eukaryota PMID[18078747]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus IC50 = 0.056 ug/ml 1336040

  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 NPC471561 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
0.9415 High Similarity NPC473460
0.9375 High Similarity NPC471532
0.9184 High Similarity NPC471531
0.8866 High Similarity NPC473422
0.8432 Intermediate Similarity NPC164608
0.8254 Intermediate Similarity NPC32064
0.8177 Intermediate Similarity NPC138083
0.8135 Intermediate Similarity NPC276120
0.801 Intermediate Similarity NPC64140
0.801 Intermediate Similarity NPC174122
0.7959 Intermediate Similarity NPC234069
0.7919 Intermediate Similarity NPC29531
0.785 Intermediate Similarity NPC471563
0.7723 Intermediate Similarity NPC149962
0.7696 Intermediate Similarity NPC123859
0.7685 Intermediate Similarity NPC144314
0.767 Intermediate Similarity NPC311357
0.7659 Intermediate Similarity NPC242728
0.7647 Intermediate Similarity NPC50548
0.7617 Intermediate Similarity NPC313327
0.7526 Intermediate Similarity NPC289776
0.7526 Intermediate Similarity NPC133470
0.7526 Intermediate Similarity NPC191863
0.7523 Intermediate Similarity NPC148124
0.7488 Intermediate Similarity NPC204970
0.7477 Intermediate Similarity NPC99724
0.7466 Intermediate Similarity NPC248903
0.7421 Intermediate Similarity NPC26928
0.7399 Intermediate Similarity NPC470821
0.7364 Intermediate Similarity NPC71539
0.7364 Intermediate Similarity NPC250960
0.7342 Intermediate Similarity NPC266994
0.7304 Intermediate Similarity NPC174629
0.7277 Intermediate Similarity NPC74216
0.7277 Intermediate Similarity NPC315542
0.7268 Intermediate Similarity NPC254700
0.7256 Intermediate Similarity NPC476651
0.725 Intermediate Similarity NPC39822
0.7103 Intermediate Similarity NPC14339
0.7098 Intermediate Similarity NPC319320
0.7098 Intermediate Similarity NPC287757
0.7087 Intermediate Similarity NPC477186
0.7075 Intermediate Similarity NPC127178
0.7053 Intermediate Similarity NPC473008
0.7037 Intermediate Similarity NPC254798
0.7023 Intermediate Similarity NPC163829
0.7019 Intermediate Similarity NPC473407
0.7019 Intermediate Similarity NPC473378
0.7009 Intermediate Similarity NPC46259
0.7005 Intermediate Similarity NPC205926
0.6991 Remote Similarity NPC158551
0.6986 Remote Similarity NPC473004
0.6984 Remote Similarity NPC9373
0.6976 Remote Similarity NPC294951
0.6964 Remote Similarity NPC318525
0.6964 Remote Similarity NPC10653
0.6955 Remote Similarity NPC159815
0.6955 Remote Similarity NPC10732
0.6906 Remote Similarity NPC126556
0.6901 Remote Similarity NPC17677
0.69 Remote Similarity NPC473693
0.69 Remote Similarity NPC471568
0.6895 Remote Similarity NPC475133
0.6884 Remote Similarity NPC471489
0.6881 Remote Similarity NPC279871
0.6878 Remote Similarity NPC470482
0.6878 Remote Similarity NPC470481
0.6875 Remote Similarity NPC469830
0.6875 Remote Similarity NPC233702
0.6872 Remote Similarity NPC56635
0.6866 Remote Similarity NPC89831
0.6861 Remote Similarity NPC470002
0.6861 Remote Similarity NPC470001
0.686 Remote Similarity NPC473007
0.6854 Remote Similarity NPC161804
0.6852 Remote Similarity NPC473005
0.685 Remote Similarity NPC186617
0.6847 Remote Similarity NPC473006
0.6833 Remote Similarity NPC82541
0.6823 Remote Similarity NPC324081
0.6818 Remote Similarity NPC477160
0.6816 Remote Similarity NPC196091
0.6812 Remote Similarity NPC471048
0.6812 Remote Similarity NPC471049
0.6812 Remote Similarity NPC471050
0.681 Remote Similarity NPC473305
0.681 Remote Similarity NPC163961
0.6802 Remote Similarity NPC127996
0.6802 Remote Similarity NPC119722
0.68 Remote Similarity NPC303658
0.6798 Remote Similarity NPC159767
0.6798 Remote Similarity NPC155506
0.6798 Remote Similarity NPC476227
0.6791 Remote Similarity NPC5374
0.6789 Remote Similarity NPC475147
0.6789 Remote Similarity NPC268077
0.6787 Remote Similarity NPC329480
0.678 Remote Similarity NPC269750
0.678 Remote Similarity NPC194671
0.6777 Remote Similarity NPC28510
0.6773 Remote Similarity NPC323858
0.677 Remote Similarity NPC37957
0.677 Remote Similarity NPC153923
0.6766 Remote Similarity NPC184680
0.6762 Remote Similarity NPC124626
0.6761 Remote Similarity NPC230313
0.6754 Remote Similarity NPC247298
0.6754 Remote Similarity NPC16188
0.6744 Remote Similarity NPC71124
0.6743 Remote Similarity NPC207971
0.674 Remote Similarity NPC274268
0.6737 Remote Similarity NPC474183
0.6737 Remote Similarity NPC470785
0.6733 Remote Similarity NPC250846
0.6733 Remote Similarity NPC317272
0.6733 Remote Similarity NPC240841
0.6733 Remote Similarity NPC256012
0.6733 Remote Similarity NPC268503
0.6733 Remote Similarity NPC42549
0.6731 Remote Similarity NPC471847
0.6731 Remote Similarity NPC18633
0.6727 Remote Similarity NPC308943
0.6727 Remote Similarity NPC16249
0.6717 Remote Similarity NPC25084
0.6717 Remote Similarity NPC247639
0.6716 Remote Similarity NPC328649
0.6716 Remote Similarity NPC473502
0.6716 Remote Similarity NPC26108
0.6716 Remote Similarity NPC473354
0.6715 Remote Similarity NPC270301
0.6714 Remote Similarity NPC203972
0.6712 Remote Similarity NPC269449
0.67 Remote Similarity NPC472923
0.67 Remote Similarity NPC230611
0.6699 Remote Similarity NPC475421
0.6699 Remote Similarity NPC102760
0.6698 Remote Similarity NPC272706
0.6697 Remote Similarity NPC100573
0.6697 Remote Similarity NPC207873
0.6697 Remote Similarity NPC90185
0.6696 Remote Similarity NPC108826
0.6684 Remote Similarity NPC245974
0.6683 Remote Similarity NPC469831
0.6683 Remote Similarity NPC471526
0.6682 Remote Similarity NPC243626
0.6682 Remote Similarity NPC198401
0.6682 Remote Similarity NPC295479
0.6682 Remote Similarity NPC220241
0.6681 Remote Similarity NPC194740
0.6667 Remote Similarity NPC306804
0.6667 Remote Similarity NPC137627
0.6667 Remote Similarity NPC193906
0.6667 Remote Similarity NPC477825
0.6667 Remote Similarity NPC202198
0.6667 Remote Similarity NPC66191
0.6667 Remote Similarity NPC470784
0.6667 Remote Similarity NPC23080
0.6667 Remote Similarity NPC316297
0.6667 Remote Similarity NPC314817
0.6652 Remote Similarity NPC477827
0.6652 Remote Similarity NPC182853
0.6652 Remote Similarity NPC477826
0.6651 Remote Similarity NPC283207
0.665 Remote Similarity NPC40234
0.6638 Remote Similarity NPC470480
0.6636 Remote Similarity NPC254957
0.6635 Remote Similarity NPC288305
0.6635 Remote Similarity NPC94862
0.6634 Remote Similarity NPC473402
0.6634 Remote Similarity NPC141957
0.6634 Remote Similarity NPC294516
0.6634 Remote Similarity NPC107938
0.6623 Remote Similarity NPC288110
0.6623 Remote Similarity NPC231924
0.6622 Remote Similarity NPC329329
0.6622 Remote Similarity NPC317709
0.6618 Remote Similarity NPC45037
0.6618 Remote Similarity NPC310894
0.6608 Remote Similarity NPC305984
0.6603 Remote Similarity NPC470903
0.6603 Remote Similarity NPC167763
0.6603 Remote Similarity NPC470112
0.6602 Remote Similarity NPC50016
0.6597 Remote Similarity NPC82472
0.6594 Remote Similarity NPC476069
0.6592 Remote Similarity NPC168250
0.6589 Remote Similarity NPC318805
0.6589 Remote Similarity NPC41122
0.6588 Remote Similarity NPC33902
0.6588 Remote Similarity NPC262725
0.6588 Remote Similarity NPC276674
0.6587 Remote Similarity NPC222524
0.6587 Remote Similarity NPC5167
0.6585 Remote Similarity NPC273755
0.6585 Remote Similarity NPC248670
0.6584 Remote Similarity NPC471771
0.6584 Remote Similarity NPC290755
0.6584 Remote Similarity NPC304074
0.6582 Remote Similarity NPC291173
0.6571 Remote Similarity NPC195538

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471561 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
0.81 Intermediate Similarity NPD7255 Clinical (unspecified phase)
0.7614 Intermediate Similarity NPD7132 Clinical (unspecified phase)
0.7442 Intermediate Similarity NPD7559 Phase 2
0.7438 Intermediate Similarity NPD5641 Discontinued
0.7376 Intermediate Similarity NPD4084 Clinical (unspecified phase)
0.7363 Intermediate Similarity NPD6851 Approved
0.7363 Intermediate Similarity NPD6853 Approved
0.7337 Intermediate Similarity NPD6297 Approved
0.7327 Intermediate Similarity NPD5562 Approved
0.7327 Intermediate Similarity NPD8149 Discontinued
0.7327 Intermediate Similarity NPD5561 Approved
0.7304 Intermediate Similarity NPD2843 Phase 2
0.7304 Intermediate Similarity NPD2845 Phase 2
0.7277 Intermediate Similarity NPD6296 Discontinued
0.7264 Intermediate Similarity NPD7891 Discontinued
0.722 Intermediate Similarity NPD7617 Discontinued
0.7209 Intermediate Similarity NPD3591 Approved
0.7209 Intermediate Similarity NPD3592 Approved
0.7207 Intermediate Similarity NPD6824 Clinical (unspecified phase)
0.7198 Intermediate Similarity NPD3631 Phase 3
0.7194 Intermediate Similarity NPD3511 Discontinued
0.717 Intermediate Similarity NPD3106 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7280 Phase 3
0.7143 Intermediate Similarity NPD7281 Phase 3
0.7137 Intermediate Similarity NPD3441 Approved
0.7137 Intermediate Similarity NPD3442 Approved
0.7129 Intermediate Similarity NPD7667 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD6533 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD6063 Approved
0.711 Intermediate Similarity NPD7225 Discontinued
0.7105 Intermediate Similarity NPD7131 Phase 3
0.7101 Intermediate Similarity NPD5525 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD5025 Approved
0.7087 Intermediate Similarity NPD6608 Clinical (unspecified phase)
0.707 Intermediate Similarity NPD7174 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD8103 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD4083 Discontinued
0.7033 Intermediate Similarity NPD6046 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD6645 Clinical (unspecified phase)
0.6995 Remote Similarity NPD3296 Phase 1
0.6987 Remote Similarity NPD7859 Phase 2
0.6986 Remote Similarity NPD4740 Approved
0.6985 Remote Similarity NPD7608 Discontinued
0.6981 Remote Similarity NPD6877 Discontinued
0.6965 Remote Similarity NPD5602 Clinical (unspecified phase)
0.6959 Remote Similarity NPD7263 Phase 2
0.6952 Remote Similarity NPD7125 Discontinued
0.6944 Remote Similarity NPD5102 Clinical (unspecified phase)
0.6942 Remote Similarity NPD6045 Phase 3
0.6935 Remote Similarity NPD2821 Approved
0.6919 Remote Similarity NPD7256 Discontinued
0.6901 Remote Similarity NPD5071 Phase 2
0.6884 Remote Similarity NPD7201 Clinical (unspecified phase)
0.6884 Remote Similarity NPD7476 Discontinued
0.6881 Remote Similarity NPD5966 Clinical (unspecified phase)
0.6864 Remote Similarity NPD4997 Clinical (unspecified phase)
0.6858 Remote Similarity NPD7556 Discontinued
0.6851 Remote Similarity NPD7025 Clinical (unspecified phase)
0.6844 Remote Similarity NPD5519 Discontinued
0.6842 Remote Similarity NPD7291 Discontinued
0.6842 Remote Similarity NPD7821 Clinical (unspecified phase)
0.6835 Remote Similarity NPD7607 Clinical (unspecified phase)
0.6832 Remote Similarity NPD6365 Clinical (unspecified phase)
0.6825 Remote Similarity NPD3634 Approved
0.6825 Remote Similarity NPD3633 Approved
0.681 Remote Similarity NPD4885 Approved
0.681 Remote Similarity NPD6377 Clinical (unspecified phase)
0.6809 Remote Similarity NPD7729 Clinical (unspecified phase)
0.6802 Remote Similarity NPD5773 Approved
0.6802 Remote Similarity NPD5772 Approved
0.6798 Remote Similarity NPD3912 Discontinued
0.6791 Remote Similarity NPD7810 Phase 3
0.6791 Remote Similarity NPD7811 Phase 3
0.6789 Remote Similarity NPD6644 Discontinued
0.6787 Remote Similarity NPD5914 Approved
0.6782 Remote Similarity NPD2215 Approved
0.6782 Remote Similarity NPD2216 Approved
0.6781 Remote Similarity NPD6723 Discontinued
0.6777 Remote Similarity NPD6656 Clinical (unspecified phase)
0.6776 Remote Similarity NPD4604 Approved
0.6776 Remote Similarity NPD4605 Approved
0.6773 Remote Similarity NPD5658 Approved
0.6773 Remote Similarity NPD8027 Approved
0.677 Remote Similarity NPD8318 Clinical (unspecified phase)
0.6766 Remote Similarity NPD7485 Phase 3
0.6766 Remote Similarity NPD7484 Phase 3
0.6759 Remote Similarity NPD6612 Phase 2
0.6752 Remote Similarity NPD6963 Approved
0.6752 Remote Similarity NPD6964 Approved
0.6748 Remote Similarity NPD6211 Clinical (unspecified phase)
0.6746 Remote Similarity NPD3153 Approved
0.6746 Remote Similarity NPD3154 Approved
0.674 Remote Similarity NPD3437 Discontinued
0.6739 Remote Similarity NPD7426 Phase 1
0.6735 Remote Similarity NPD8091 Phase 3
0.6731 Remote Similarity NPD5917 Clinical (unspecified phase)
0.6726 Remote Similarity NPD7178 Clinical (unspecified phase)
0.6725 Remote Similarity NPD7820 Phase 3
0.6717 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6712 Remote Similarity NPD5645 Phase 3
0.6699 Remote Similarity NPD7479 Phase 2
0.6698 Remote Similarity NPD4979 Clinical (unspecified phase)
0.6697 Remote Similarity NPD6795 Clinical (unspecified phase)
0.6684 Remote Similarity NPD5811 Approved
0.6683 Remote Similarity NPD5967 Approved
0.6683 Remote Similarity NPD4498 Clinical (unspecified phase)
0.6682 Remote Similarity NPD4413 Clinical (unspecified phase)
0.6682 Remote Similarity NPD4157 Discontinued
0.6682 Remote Similarity NPD3398 Discontinued
0.6682 Remote Similarity NPD6519 Phase 2
0.668 Remote Similarity NPD8463 Approved
0.6667 Remote Similarity NPD6662 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3802 Phase 3
0.6652 Remote Similarity NPD7452 Approved
0.6652 Remote Similarity NPD7453 Approved
0.6652 Remote Similarity NPD7222 Phase 2
0.6651 Remote Similarity NPD5896 Clinical (unspecified phase)
0.6651 Remote Similarity NPD7546 Discontinued
0.6651 Remote Similarity NPD3416 Discontinued
0.6651 Remote Similarity NPD5582 Discontinued
0.6651 Remote Similarity NPD7877 Suspended
0.665 Remote Similarity NPD5312 Approved
0.665 Remote Similarity NPD1293 Approved
0.665 Remote Similarity NPD5847 Phase 1
0.665 Remote Similarity NPD5313 Approved
0.665 Remote Similarity NPD3965 Phase 1
0.6649 Remote Similarity NPD4123 Phase 3
0.6638 Remote Similarity NPD7805 Phase 3
0.6636 Remote Similarity NPD5547 Clinical (unspecified phase)
0.6636 Remote Similarity NPD4539 Phase 1
0.6636 Remote Similarity NPD6874 Approved
0.6635 Remote Similarity NPD6793 Clinical (unspecified phase)
0.6633 Remote Similarity NPD6060 Clinical (unspecified phase)
0.6624 Remote Similarity NPD6982 Phase 2
0.6616 Remote Similarity NPD7110 Phase 1
0.6616 Remote Similarity NPD7109 Clinical (unspecified phase)
0.6609 Remote Similarity NPD8311 Discontinued
0.6607 Remote Similarity NPD4206 Approved
0.6604 Remote Similarity NPD3349 Phase 2
0.6604 Remote Similarity NPD5620 Clinical (unspecified phase)
0.6601 Remote Similarity NPD6457 Approved
0.6597 Remote Similarity NPD7596 Clinical (unspecified phase)
0.6597 Remote Similarity NPD7153 Discontinued
0.6594 Remote Similarity NPD7858 Clinical (unspecified phase)
0.6589 Remote Similarity NPD5587 Approved
0.6583 Remote Similarity NPD7945 Clinical (unspecified phase)
0.6581 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6574 Remote Similarity NPD8249 Clinical (unspecified phase)
0.657 Remote Similarity NPD3793 Phase 3
0.6569 Remote Similarity NPD5183 Approved
0.6569 Remote Similarity NPD8017 Clinical (unspecified phase)
0.6569 Remote Similarity NPD5186 Approved
0.6569 Remote Similarity NPD8016 Phase 3
0.6568 Remote Similarity NPD6494 Phase 2
0.6558 Remote Similarity NPD7262 Phase 1
0.6555 Remote Similarity NPD5192 Clinical (unspecified phase)
0.6553 Remote Similarity NPD5938 Phase 3
0.6552 Remote Similarity NPD2341 Discontinued
0.6547 Remote Similarity NPD4154 Approved
0.6545 Remote Similarity NPD956 Clinical (unspecified phase)
0.6544 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6538 Remote Similarity NPD7710 Clinical (unspecified phase)
0.6533 Remote Similarity NPD683 Approved
0.653 Remote Similarity NPD1200 Approved
0.653 Remote Similarity NPD1199 Approved
0.6524 Remote Similarity NPD6461 Clinical (unspecified phase)
0.6522 Remote Similarity NPD5930 Phase 3
0.652 Remote Similarity NPD5903 Approved
0.652 Remote Similarity NPD5902 Approved
0.652 Remote Similarity NPD4986 Clinical (unspecified phase)
0.651 Remote Similarity NPD4664 Clinical (unspecified phase)
0.6509 Remote Similarity NPD6340 Approved
0.6509 Remote Similarity NPD6339 Approved
0.6504 Remote Similarity NPD7827 Phase 1
0.6502 Remote Similarity NPD8245 Clinical (unspecified phase)
0.6502 Remote Similarity NPD8359 Phase 2
0.65 Remote Similarity NPD7566 Clinical (unspecified phase)
0.65 Remote Similarity NPD6238 Discontinued
0.65 Remote Similarity NPD7560 Approved
0.6498 Remote Similarity NPD6625 Approved
0.6497 Remote Similarity NPD8330 Clinical (unspecified phase)
0.6497 Remote Similarity NPD3640 Phase 3
0.6497 Remote Similarity NPD3639 Approved
0.6497 Remote Similarity NPD3641 Approved
0.6497 Remote Similarity NPD6030 Approved
0.6497 Remote Similarity NPD6031 Approved
0.6495 Remote Similarity NPD5241 Discontinued
0.6492 Remote Similarity NPD8255 Phase 2
0.6488 Remote Similarity NPD4606 Clinical (unspecified phase)
0.6488 Remote Similarity NPD7620 Phase 2
0.6483 Remote Similarity NPD7284 Clinical (unspecified phase)
0.6482 Remote Similarity NPD6876 Approved
0.6482 Remote Similarity NPD6875 Approved
0.6482 Remote Similarity NPD4675 Approved
0.6482 Remote Similarity NPD4678 Approved
0.6482 Remote Similarity NPD1337 Clinical (unspecified phase)
0.6479 Remote Similarity NPD4515 Suspended
0.6478 Remote Similarity NPD2899 Discontinued
0.6471 Remote Similarity NPD5677 Discontinued
0.6471 Remote Similarity NPD5718 Phase 2

Structure

External Identifiers

PubChem CID   44455291
ChEMBL   CHEMBL257460
ZINC  

Physicochemical Properties

Molecular Weight:  815.35
ALogP:  -2.0414
MLogP:  3.99
XLogP:  3.875
# Rotatable Bonds:  17
Polar Surface Area:  229.53
# H-Bond Aceptor:  12
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  59

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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