Natural Product: NPC471532

Natural Product ID:  NPC471532
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C41H49N7O11
Standard InCHIKey:  QZCXDSFOCVUAHG-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)38(51)44-24(3)40(53)47(6)33-18-26-11-15-29(16-12-26)59-34-21-27(19-30(48(55)56)35(34)58-8)20-32(37(50)42-22)46(5)41(33)54/h9-16,19,21-24,31-33H,17-18,20H2,1-8H3,(H,42,50)(H,43,49)(H,44,51)/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)cc(c3OC)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 = 0.01 ug/ml 23543830

  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 NPC471532 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
0.9688 High Similarity NPC471531
0.9375 High Similarity NPC471561
0.9368 High Similarity NPC473422
0.8821 High Similarity NPC473460
0.8342 Intermediate Similarity NPC164608
0.8168 Intermediate Similarity NPC32064
0.8051 Intermediate Similarity NPC276120
0.8 Intermediate Similarity NPC138083
0.7839 Intermediate Similarity NPC29531
0.7839 Intermediate Similarity NPC174122
0.7839 Intermediate Similarity NPC64140
0.7789 Intermediate Similarity NPC234069
0.7685 Intermediate Similarity NPC471563
0.7647 Intermediate Similarity NPC149962
0.7621 Intermediate Similarity NPC123859
0.761 Intermediate Similarity NPC144314
0.7573 Intermediate Similarity NPC50548
0.75 Intermediate Similarity NPC242728
0.7429 Intermediate Similarity NPC311357
0.7411 Intermediate Similarity NPC470821
0.7376 Intermediate Similarity NPC71539
0.7376 Intermediate Similarity NPC250960
0.7354 Intermediate Similarity NPC266994
0.7291 Intermediate Similarity NPC315542
0.7289 Intermediate Similarity NPC74216
0.7282 Intermediate Similarity NPC254700
0.7268 Intermediate Similarity NPC289776
0.7268 Intermediate Similarity NPC191863
0.7268 Intermediate Similarity NPC133470
0.7163 Intermediate Similarity NPC204970
0.7149 Intermediate Similarity NPC313327
0.7067 Intermediate Similarity NPC148124
0.7032 Intermediate Similarity NPC476651
0.7026 Intermediate Similarity NPC287757
0.7026 Intermediate Similarity NPC319320
0.7022 Intermediate Similarity NPC99724
0.7018 Intermediate Similarity NPC248903
0.6986 Remote Similarity NPC174629
0.6974 Remote Similarity NPC26928
0.6968 Remote Similarity NPC470481
0.6968 Remote Similarity NPC470482
0.6959 Remote Similarity NPC163829
0.6952 Remote Similarity NPC473407
0.6952 Remote Similarity NPC473378
0.6927 Remote Similarity NPC158551
0.6927 Remote Similarity NPC39822
0.6911 Remote Similarity NPC9373
0.6908 Remote Similarity NPC294951
0.6906 Remote Similarity NPC314817
0.6906 Remote Similarity NPC66191
0.6906 Remote Similarity NPC316297
0.6903 Remote Similarity NPC274268
0.6888 Remote Similarity NPC56635
0.6869 Remote Similarity NPC161804
0.6832 Remote Similarity NPC196091
0.6822 Remote Similarity NPC470023
0.6814 Remote Similarity NPC279871
0.681 Remote Similarity NPC469830
0.6804 Remote Similarity NPC233702
0.6804 Remote Similarity NPC14339
0.6791 Remote Similarity NPC470021
0.6788 Remote Similarity NPC254798
0.6782 Remote Similarity NPC186617
0.6771 Remote Similarity NPC247298
0.6759 Remote Similarity NPC17677
0.6753 Remote Similarity NPC324081
0.6749 Remote Similarity NPC473693
0.6749 Remote Similarity NPC471568
0.6746 Remote Similarity NPC471847
0.6746 Remote Similarity NPC471050
0.6746 Remote Similarity NPC18633
0.6746 Remote Similarity NPC471049
0.6746 Remote Similarity NPC471048
0.6745 Remote Similarity NPC163961
0.6745 Remote Similarity NPC473008
0.6745 Remote Similarity NPC473305
0.6743 Remote Similarity NPC471489
0.6733 Remote Similarity NPC473502
0.6732 Remote Similarity NPC476227
0.6732 Remote Similarity NPC155506
0.6732 Remote Similarity NPC159767
0.6731 Remote Similarity NPC270301
0.6716 Remote Similarity NPC89831
0.6716 Remote Similarity NPC472923
0.6715 Remote Similarity NPC269750
0.6715 Remote Similarity NPC194671
0.6712 Remote Similarity NPC205926
0.6701 Remote Similarity NPC245974
0.6697 Remote Similarity NPC127178
0.6684 Remote Similarity NPC16188
0.6682 Remote Similarity NPC473004
0.6667 Remote Similarity NPC469829
0.6667 Remote Similarity NPC329480
0.6667 Remote Similarity NPC214368
0.6654 Remote Similarity NPC323858
0.6653 Remote Similarity NPC41501
0.665 Remote Similarity NPC26108
0.665 Remote Similarity NPC473354
0.6635 Remote Similarity NPC287152
0.6635 Remote Similarity NPC475421
0.6634 Remote Similarity NPC230611
0.662 Remote Similarity NPC124626
0.662 Remote Similarity NPC477186
0.6619 Remote Similarity NPC471526
0.6609 Remote Similarity NPC10653
0.6609 Remote Similarity NPC318525
0.6604 Remote Similarity NPC262725
0.6602 Remote Similarity NPC248670
0.6602 Remote Similarity NPC306804
0.6602 Remote Similarity NPC73280
0.6602 Remote Similarity NPC137627
0.6599 Remote Similarity NPC202198
0.6594 Remote Similarity NPC303658
0.6593 Remote Similarity NPC159815
0.6593 Remote Similarity NPC10732
0.6592 Remote Similarity NPC308943
0.6585 Remote Similarity NPC317272
0.6585 Remote Similarity NPC250846
0.6585 Remote Similarity NPC40234
0.6585 Remote Similarity NPC256012
0.6585 Remote Similarity NPC268503
0.6585 Remote Similarity NPC42549
0.6585 Remote Similarity NPC240841
0.6581 Remote Similarity NPC470480
0.658 Remote Similarity NPC46259
0.6579 Remote Similarity NPC470001
0.6579 Remote Similarity NPC470002
0.657 Remote Similarity NPC158277
0.657 Remote Similarity NPC473402
0.6569 Remote Similarity NPC184680
0.6569 Remote Similarity NPC294516
0.6569 Remote Similarity NPC141957
0.6569 Remote Similarity NPC328649
0.6569 Remote Similarity NPC107938
0.6567 Remote Similarity NPC25084
0.6567 Remote Similarity NPC247639
0.6564 Remote Similarity NPC473006
0.6562 Remote Similarity NPC207873
0.6562 Remote Similarity NPC83289
0.6562 Remote Similarity NPC90185
0.6562 Remote Similarity NPC212850
0.6562 Remote Similarity NPC100573
0.6562 Remote Similarity NPC189724
0.6561 Remote Similarity NPC473005
0.656 Remote Similarity NPC272706
0.6558 Remote Similarity NPC28510
0.6557 Remote Similarity NPC473007
0.6557 Remote Similarity NPC102760
0.6555 Remote Similarity NPC45037
0.6542 Remote Similarity NPC470785
0.654 Remote Similarity NPC167763
0.654 Remote Similarity NPC470903
0.654 Remote Similarity NPC470112
0.6538 Remote Similarity NPC50016
0.6533 Remote Similarity NPC477825
0.6533 Remote Similarity NPC477160
0.653 Remote Similarity NPC193906
0.653 Remote Similarity NPC23080
0.6522 Remote Similarity NPC273755
0.6522 Remote Similarity NPC134702
0.652 Remote Similarity NPC304074
0.652 Remote Similarity NPC471771
0.652 Remote Similarity NPC477827
0.652 Remote Similarity NPC477826
0.652 Remote Similarity NPC127996
0.652 Remote Similarity NPC290755
0.6518 Remote Similarity NPC16249
0.6516 Remote Similarity NPC111492
0.6512 Remote Similarity NPC283207
0.6502 Remote Similarity NPC268077
0.65 Remote Similarity NPC5374
0.6498 Remote Similarity NPC78284
0.6497 Remote Similarity NPC473491
0.6495 Remote Similarity NPC94862
0.6494 Remote Similarity NPC153923
0.6494 Remote Similarity NPC37957
0.6493 Remote Similarity NPC476321
0.649 Remote Similarity NPC136797
0.6488 Remote Similarity NPC314861
0.6485 Remote Similarity NPC301163
0.6483 Remote Similarity NPC194740
0.6479 Remote Similarity NPC299806
0.6479 Remote Similarity NPC313886
0.6478 Remote Similarity NPC126556
0.6476 Remote Similarity NPC326333
0.6473 Remote Similarity NPC310894
0.6473 Remote Similarity NPC474183
0.6471 Remote Similarity NPC223207
0.6468 Remote Similarity NPC230313
0.6463 Remote Similarity NPC148391
0.6462 Remote Similarity NPC220961
0.6462 Remote Similarity NPC469831
0.646 Remote Similarity NPC475133
0.6459 Remote Similarity NPC196243
0.6458 Remote Similarity NPC470017
0.6457 Remote Similarity NPC207971
0.6455 Remote Similarity NPC71124
0.6453 Remote Similarity NPC241794
0.6452 Remote Similarity NPC41122
0.6452 Remote Similarity NPC318805

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471532 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
0.7756 Intermediate Similarity NPD7255 Clinical (unspecified phase)
0.745 Intermediate Similarity NPD7132 Clinical (unspecified phase)
0.7358 Intermediate Similarity NPD7891 Discontinued
0.7304 Intermediate Similarity NPD4084 Clinical (unspecified phase)
0.7295 Intermediate Similarity NPD7125 Discontinued
0.7291 Intermediate Similarity NPD6853 Approved
0.7291 Intermediate Similarity NPD6851 Approved
0.7286 Intermediate Similarity NPD6645 Clinical (unspecified phase)
0.7282 Intermediate Similarity NPD5641 Discontinued
0.7196 Intermediate Similarity NPD6644 Discontinued
0.7196 Intermediate Similarity NPD5102 Clinical (unspecified phase)
0.7182 Intermediate Similarity NPD8149 Discontinued
0.7178 Intermediate Similarity NPD6297 Approved
0.715 Intermediate Similarity NPD7617 Discontinued
0.712 Intermediate Similarity NPD7131 Phase 3
0.7109 Intermediate Similarity NPD4605 Approved
0.7109 Intermediate Similarity NPD4604 Approved
0.7085 Intermediate Similarity NPD1293 Approved
0.705 Intermediate Similarity NPD4083 Discontinued
0.7019 Intermediate Similarity NPD3398 Discontinued
0.701 Intermediate Similarity NPD6211 Clinical (unspecified phase)
0.699 Remote Similarity NPD7280 Phase 3
0.699 Remote Similarity NPD7281 Phase 3
0.6982 Remote Similarity NPD7559 Phase 2
0.6981 Remote Similarity NPD7667 Clinical (unspecified phase)
0.6972 Remote Similarity NPD6296 Discontinued
0.6968 Remote Similarity NPD7178 Clinical (unspecified phase)
0.6952 Remote Similarity NPD5525 Clinical (unspecified phase)
0.6951 Remote Similarity NPD5562 Approved
0.6951 Remote Similarity NPD5561 Approved
0.6951 Remote Similarity NPD5025 Approved
0.6946 Remote Similarity NPD4498 Clinical (unspecified phase)
0.6934 Remote Similarity NPD7256 Discontinued
0.6916 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6915 Remote Similarity NPD4606 Clinical (unspecified phase)
0.6905 Remote Similarity NPD2845 Phase 2
0.6905 Remote Similarity NPD2843 Phase 2
0.6904 Remote Similarity NPD6060 Clinical (unspecified phase)
0.6897 Remote Similarity NPD5602 Clinical (unspecified phase)
0.689 Remote Similarity NPD8103 Clinical (unspecified phase)
0.6884 Remote Similarity NPD5547 Clinical (unspecified phase)
0.6869 Remote Similarity NPD6063 Approved
0.6866 Remote Similarity NPD6795 Clinical (unspecified phase)
0.6866 Remote Similarity NPD3511 Discontinued
0.6857 Remote Similarity NPD6608 Clinical (unspecified phase)
0.684 Remote Similarity NPD4740 Approved
0.6833 Remote Similarity NPD3591 Approved
0.6833 Remote Similarity NPD3592 Approved
0.6832 Remote Similarity NPD5847 Phase 1
0.6832 Remote Similarity NPD7608 Discontinued
0.682 Remote Similarity NPD6321 Discontinued
0.6818 Remote Similarity NPD7263 Phase 2
0.6818 Remote Similarity NPD7043 Discontinued
0.6816 Remote Similarity NPD7225 Discontinued
0.6814 Remote Similarity NPD5938 Phase 3
0.68 Remote Similarity NPD6533 Clinical (unspecified phase)
0.6798 Remote Similarity NPD7556 Discontinued
0.6798 Remote Similarity NPD6298 Discontinued
0.6794 Remote Similarity NPD6045 Phase 3
0.6791 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6789 Remote Similarity NPD3106 Clinical (unspecified phase)
0.6782 Remote Similarity NPD7485 Phase 3
0.6782 Remote Similarity NPD7484 Phase 3
0.6781 Remote Similarity NPD3441 Approved
0.6781 Remote Similarity NPD3442 Approved
0.6777 Remote Similarity NPD7291 Discontinued
0.6773 Remote Similarity NPD7174 Clinical (unspecified phase)
0.6769 Remote Similarity NPD8330 Clinical (unspecified phase)
0.6765 Remote Similarity NPD1220 Phase 1
0.6759 Remote Similarity NPD5071 Phase 2
0.6748 Remote Similarity NPD1221 Approved
0.6743 Remote Similarity NPD7566 Clinical (unspecified phase)
0.6743 Remote Similarity NPD7476 Discontinued
0.6739 Remote Similarity NPD7278 Phase 2
0.6739 Remote Similarity NPD3912 Discontinued
0.6739 Remote Similarity NPD7279 Phase 2
0.6734 Remote Similarity NPD5773 Approved
0.6734 Remote Similarity NPD5772 Approved
0.6733 Remote Similarity NPD7201 Clinical (unspecified phase)
0.673 Remote Similarity NPD6793 Clinical (unspecified phase)
0.6729 Remote Similarity NPD3631 Phase 3
0.6726 Remote Similarity NPD5914 Approved
0.6726 Remote Similarity NPD5645 Phase 3
0.6714 Remote Similarity NPD6656 Clinical (unspecified phase)
0.6712 Remote Similarity NPD6593 Clinical (unspecified phase)
0.67 Remote Similarity NPD2821 Approved
0.6697 Remote Similarity NPD7607 Clinical (unspecified phase)
0.6683 Remote Similarity NPD6654 Clinical (unspecified phase)
0.6682 Remote Similarity NPD6877 Discontinued
0.6681 Remote Similarity NPD3437 Discontinued
0.6667 Remote Similarity NPD7877 Suspended
0.6667 Remote Similarity NPD3296 Phase 1
0.6667 Remote Similarity NPD6377 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4123 Phase 3
0.6653 Remote Similarity NPD6723 Discontinued
0.6653 Remote Similarity NPD7859 Phase 2
0.6652 Remote Similarity NPD7475 Clinical (unspecified phase)
0.6651 Remote Similarity NPD7811 Phase 3
0.6651 Remote Similarity NPD7810 Phase 3
0.665 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6638 Remote Similarity NPD8318 Clinical (unspecified phase)
0.6636 Remote Similarity NPD4979 Clinical (unspecified phase)
0.6632 Remote Similarity NPD204 Clinical (unspecified phase)
0.662 Remote Similarity NPD4413 Clinical (unspecified phase)
0.662 Remote Similarity NPD4157 Discontinued
0.6617 Remote Similarity NPD5967 Approved
0.6609 Remote Similarity NPD7858 Clinical (unspecified phase)
0.6606 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6604 Remote Similarity NPD3153 Approved
0.6604 Remote Similarity NPD3154 Approved
0.6602 Remote Similarity NPD6365 Clinical (unspecified phase)
0.6602 Remote Similarity NPD6607 Clinical (unspecified phase)
0.6599 Remote Similarity NPD711 Discontinued
0.6599 Remote Similarity NPD6662 Clinical (unspecified phase)
0.6587 Remote Similarity NPD3965 Phase 1
0.6578 Remote Similarity NPD4997 Clinical (unspecified phase)
0.6577 Remote Similarity NPD4467 Phase 2
0.6577 Remote Similarity NPD4465 Phase 2
0.6574 Remote Similarity NPD6046 Clinical (unspecified phase)
0.6574 Remote Similarity NPD4539 Phase 1
0.6573 Remote Similarity NPD4515 Suspended
0.657 Remote Similarity NPD5966 Clinical (unspecified phase)
0.6566 Remote Similarity NPD4003 Phase 3
0.6565 Remote Similarity NPD5519 Discontinued
0.6553 Remote Similarity NPD2215 Approved
0.6553 Remote Similarity NPD2216 Approved
0.655 Remote Similarity NPD7109 Clinical (unspecified phase)
0.655 Remote Similarity NPD7110 Phase 1
0.655 Remote Similarity NPD3778 Approved
0.6542 Remote Similarity NPD3349 Phase 2
0.654 Remote Similarity NPD4885 Approved
0.6538 Remote Similarity NPD5603 Clinical (unspecified phase)
0.6538 Remote Similarity NPD7426 Phase 1
0.6535 Remote Similarity NPD3560 Approved
0.6535 Remote Similarity NPD3558 Approved
0.6535 Remote Similarity NPD3557 Approved
0.6535 Remote Similarity NPD3556 Approved
0.6535 Remote Similarity NPD3559 Clinical (unspecified phase)
0.6532 Remote Similarity NPD3802 Phase 3
0.6529 Remote Similarity NPD6716 Phase 1
0.6528 Remote Similarity NPD7153 Discontinued
0.6517 Remote Similarity NPD7945 Clinical (unspecified phase)
0.6516 Remote Similarity NPD6238 Discontinued
0.6514 Remote Similarity NPD8249 Clinical (unspecified phase)
0.6513 Remote Similarity NPD6625 Approved
0.6513 Remote Similarity NPD5241 Discontinued
0.6512 Remote Similarity NPD5896 Clinical (unspecified phase)
0.6509 Remote Similarity NPD7805 Phase 3
0.6507 Remote Similarity NPD5312 Approved
0.6507 Remote Similarity NPD5313 Approved
0.65 Remote Similarity NPD4678 Approved
0.65 Remote Similarity NPD4675 Approved
0.6496 Remote Similarity NPD7821 Clinical (unspecified phase)
0.6493 Remote Similarity NPD5192 Clinical (unspecified phase)
0.6489 Remote Similarity NPD8027 Approved
0.6485 Remote Similarity NPD5294 Clinical (unspecified phase)
0.6483 Remote Similarity NPD7710 Clinical (unspecified phase)
0.6476 Remote Similarity NPD7479 Phase 2
0.6476 Remote Similarity NPD4206 Approved
0.6473 Remote Similarity NPD8161 Suspended
0.6471 Remote Similarity NPD6612 Phase 2
0.6471 Remote Similarity NPD1199 Approved
0.6471 Remote Similarity NPD6519 Phase 2
0.6471 Remote Similarity NPD1200 Approved
0.6463 Remote Similarity NPD7013 Phase 3
0.6463 Remote Similarity NPD7012 Phase 3
0.6456 Remote Similarity NPD2681 Approved
0.6456 Remote Similarity NPD2680 Approved
0.6453 Remote Similarity NPD5566 Clinical (unspecified phase)
0.6452 Remote Similarity NPD4372 Phase 1
0.645 Remote Similarity NPD789 Phase 2
0.6447 Remote Similarity NPD5866 Approved
0.6446 Remote Similarity NPD8016 Phase 3
0.6446 Remote Similarity NPD8017 Clinical (unspecified phase)
0.6446 Remote Similarity NPD7025 Clinical (unspecified phase)
0.6443 Remote Similarity NPD7596 Clinical (unspecified phase)
0.6442 Remote Similarity NPD5858 Discontinued
0.6438 Remote Similarity NPD5582 Discontinued
0.6432 Remote Similarity NPD7546 Discontinued
0.6432 Remote Similarity NPD6982 Phase 2
0.6432 Remote Similarity NPD5917 Clinical (unspecified phase)
0.6425 Remote Similarity NPD6874 Approved
0.6422 Remote Similarity NPD6181 Discontinued
0.6418 Remote Similarity NPD6876 Approved
0.6418 Remote Similarity NPD6875 Approved
0.6416 Remote Similarity NPD5863 Clinical (unspecified phase)
0.641 Remote Similarity NPD8311 Discontinued
0.6408 Remote Similarity NPD5677 Discontinued
0.6408 Remote Similarity NPD2341 Discontinued
0.6405 Remote Similarity NPD7729 Clinical (unspecified phase)
0.6402 Remote Similarity NPD5718 Phase 2
0.6398 Remote Similarity NPD7224 Discontinued
0.6398 Remote Similarity NPD7223 Discontinued
0.6398 Remote Similarity NPD5640 Discontinued
0.6396 Remote Similarity NPD4496 Clinical (unspecified phase)
0.6396 Remote Similarity NPD2339 Phase 3
0.6395 Remote Similarity NPD7180 Phase 3
0.639 Remote Similarity NPD8031 Discontinued
0.6389 Remote Similarity NPD2792 Approved
0.6389 Remote Similarity NPD5620 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44455362
ChEMBL   CHEMBL255173
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  
Source Organisms  
Biological Activities  
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