Natural Product: NPC472768

Natural Product ID:  NPC472768
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C29H36O11
Standard InCHIKey:  RXNDRMBTLOOXAZ-ZBCNYFDBSA-N
Standard InCHI:  InChI=1S/C29H36O11/c1-13-16-11-27(5)24(15-8-21(32)39-25(15)35)38-22(33)12-29(13,27)40-19-10-18(37-14(2)30)26(3,4)17(9-20(31)36-7)28(19,6)23(16)34/h8,16-19,21,24,32H,1,9-12H2,2-7H3/t16-,17-,18+,19-,21-,24-,27-,28+,29-/m0/s1
Canonical SMILES:  COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)C[C@H]2[C@]1(C)C(=O)[C@H]1C[C@@]3([C@@](O2)(C1=C)CC(=O)O[C@H]3C1=C[C@H](OC1=O)O)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
NPO4584 Cipadessa cinerascens Species Meliaceae Eukaryota Leaves Longlin County of Guangxi Province, China 2012-JUL PMID[25970729]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 > 100000 nM 15743198

  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 NPC472768 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
0.9417 High Similarity NPC472769
0.9412 High Similarity NPC472770
0.8629 High Similarity NPC175186
0.8595 High Similarity NPC470419
0.856 High Similarity NPC471170
0.848 Intermediate Similarity NPC104382
0.8468 Intermediate Similarity NPC471357
0.8468 Intermediate Similarity NPC117702
0.8468 Intermediate Similarity NPC146456
0.8468 Intermediate Similarity NPC469757
0.8413 Intermediate Similarity NPC476855
0.84 Intermediate Similarity NPC311534
0.8361 Intermediate Similarity NPC470418
0.8333 Intermediate Similarity NPC180079
0.8333 Intermediate Similarity NPC469754
0.8333 Intermediate Similarity NPC86159
0.8333 Intermediate Similarity NPC251866
0.8333 Intermediate Similarity NPC471361
0.8333 Intermediate Similarity NPC70542
0.8333 Intermediate Similarity NPC471352
0.8333 Intermediate Similarity NPC476854
0.8333 Intermediate Similarity NPC89514
0.8333 Intermediate Similarity NPC10823
0.8333 Intermediate Similarity NPC471360
0.8333 Intermediate Similarity NPC469755
0.8333 Intermediate Similarity NPC469753
0.8333 Intermediate Similarity NPC471359
0.8333 Intermediate Similarity NPC219085
0.8333 Intermediate Similarity NPC197707
0.8333 Intermediate Similarity NPC9499
0.8333 Intermediate Similarity NPC17896
0.8333 Intermediate Similarity NPC284406
0.8333 Intermediate Similarity NPC470851
0.8333 Intermediate Similarity NPC6108
0.8333 Intermediate Similarity NPC469752
0.8333 Intermediate Similarity NPC469751
0.8333 Intermediate Similarity NPC471358
0.8268 Intermediate Similarity NPC476852
0.8264 Intermediate Similarity NPC470420
0.8254 Intermediate Similarity NPC476859
0.825 Intermediate Similarity NPC469794
0.825 Intermediate Similarity NPC72772
0.8226 Intermediate Similarity NPC27363
0.8217 Intermediate Similarity NPC478072
0.8217 Intermediate Similarity NPC471234
0.8189 Intermediate Similarity NPC476851
0.8175 Intermediate Similarity NPC179412
0.8175 Intermediate Similarity NPC287423
0.8175 Intermediate Similarity NPC471356
0.814 Intermediate Similarity NPC32793
0.814 Intermediate Similarity NPC116075
0.814 Intermediate Similarity NPC146857
0.814 Intermediate Similarity NPC247190
0.814 Intermediate Similarity NPC469749
0.8136 Intermediate Similarity NPC179642
0.813 Intermediate Similarity NPC472004
0.8125 Intermediate Similarity NPC476862
0.8125 Intermediate Similarity NPC476863
0.811 Intermediate Similarity NPC470850
0.811 Intermediate Similarity NPC473620
0.8095 Intermediate Similarity NPC469750
0.8095 Intermediate Similarity NPC250556
0.8092 Intermediate Similarity NPC59288
0.808 Intermediate Similarity NPC469382
0.808 Intermediate Similarity NPC204812
0.8077 Intermediate Similarity NPC329636
0.807 Intermediate Similarity NPC475099
0.8065 Intermediate Similarity NPC472001
0.8062 Intermediate Similarity NPC93416
0.8051 Intermediate Similarity NPC474901
0.8051 Intermediate Similarity NPC475941
0.8049 Intermediate Similarity NPC472933
0.8047 Intermediate Similarity NPC231529
0.8031 Intermediate Similarity NPC240070
0.8031 Intermediate Similarity NPC42399
0.8031 Intermediate Similarity NPC329784
0.8016 Intermediate Similarity NPC32868
0.8016 Intermediate Similarity NPC86346
0.8016 Intermediate Similarity NPC75856
0.8016 Intermediate Similarity NPC241456
0.8016 Intermediate Similarity NPC469379
0.8015 Intermediate Similarity NPC194716
0.8 Intermediate Similarity NPC88668
0.7984 Intermediate Similarity NPC476962
0.7984 Intermediate Similarity NPC16569
0.7984 Intermediate Similarity NPC253456
0.7984 Intermediate Similarity NPC173347
0.7984 Intermediate Similarity NPC159338
0.7983 Intermediate Similarity NPC255655
0.7983 Intermediate Similarity NPC124053
0.7983 Intermediate Similarity NPC42776
0.7955 Intermediate Similarity NPC329675
0.7951 Intermediate Similarity NPC106228
0.7951 Intermediate Similarity NPC138372
0.7937 Intermediate Similarity NPC471392
0.7934 Intermediate Similarity NPC9848
0.7934 Intermediate Similarity NPC312017
0.7923 Intermediate Similarity NPC42670
0.7923 Intermediate Similarity NPC471855
0.7923 Intermediate Similarity NPC19124
0.792 Intermediate Similarity NPC471999
0.792 Intermediate Similarity NPC473228
0.792 Intermediate Similarity NPC470829
0.792 Intermediate Similarity NPC472000
0.792 Intermediate Similarity NPC310511
0.7917 Intermediate Similarity NPC471251
0.7907 Intermediate Similarity NPC276838
0.7907 Intermediate Similarity NPC232785
0.7907 Intermediate Similarity NPC140092
0.7907 Intermediate Similarity NPC188234
0.7907 Intermediate Similarity NPC329986
0.7907 Intermediate Similarity NPC91
0.7907 Intermediate Similarity NPC125077
0.7903 Intermediate Similarity NPC312536
0.7903 Intermediate Similarity NPC9674
0.7903 Intermediate Similarity NPC19028
0.7891 Intermediate Similarity NPC298841
0.7886 Intermediate Similarity NPC239273
0.7886 Intermediate Similarity NPC472927
0.7886 Intermediate Similarity NPC472934
0.7879 Intermediate Similarity NPC171619
0.7869 Intermediate Similarity NPC178289
0.7869 Intermediate Similarity NPC470953
0.7863 Intermediate Similarity NPC469674
0.7863 Intermediate Similarity NPC225385
0.7863 Intermediate Similarity NPC477709
0.7863 Intermediate Similarity NPC476221
0.7863 Intermediate Similarity NPC157817
0.7863 Intermediate Similarity NPC298783
0.7863 Intermediate Similarity NPC104585
0.7857 Intermediate Similarity NPC269642
0.7857 Intermediate Similarity NPC28532
0.7851 Intermediate Similarity NPC475970
0.784 Intermediate Similarity NPC151616
0.784 Intermediate Similarity NPC109973
0.784 Intermediate Similarity NPC48692
0.784 Intermediate Similarity NPC470312
0.784 Intermediate Similarity NPC281840
0.7833 Intermediate Similarity NPC476766
0.7829 Intermediate Similarity NPC245094
0.7829 Intermediate Similarity NPC270109
0.7823 Intermediate Similarity NPC113448
0.7823 Intermediate Similarity NPC13710
0.7823 Intermediate Similarity NPC475372
0.782 Intermediate Similarity NPC289700
0.782 Intermediate Similarity NPC62172
0.7815 Intermediate Similarity NPC476765
0.7812 Intermediate Similarity NPC47113
0.7812 Intermediate Similarity NPC222307
0.7812 Intermediate Similarity NPC174367
0.7805 Intermediate Similarity NPC471816
0.7805 Intermediate Similarity NPC266728
0.7805 Intermediate Similarity NPC196931
0.7805 Intermediate Similarity NPC49492
0.7805 Intermediate Similarity NPC148458
0.7803 Intermediate Similarity NPC248703
0.7795 Intermediate Similarity NPC55602
0.7795 Intermediate Similarity NPC129992
0.7795 Intermediate Similarity NPC472399
0.7794 Intermediate Similarity NPC5153
0.7794 Intermediate Similarity NPC48414
0.7787 Intermediate Similarity NPC962
0.7787 Intermediate Similarity NPC52634
0.7786 Intermediate Similarity NPC231240
0.7778 Intermediate Similarity NPC202051
0.7778 Intermediate Similarity NPC46570
0.7769 Intermediate Similarity NPC471407
0.7769 Intermediate Similarity NPC472928
0.7769 Intermediate Similarity NPC473593
0.7769 Intermediate Similarity NPC476966
0.776 Intermediate Similarity NPC476960
0.776 Intermediate Similarity NPC469380
0.776 Intermediate Similarity NPC473270
0.776 Intermediate Similarity NPC472667
0.7759 Intermediate Similarity NPC471412
0.7752 Intermediate Similarity NPC470882
0.7752 Intermediate Similarity NPC473265
0.775 Intermediate Similarity NPC475030
0.775 Intermediate Similarity NPC471250
0.775 Intermediate Similarity NPC273433
0.775 Intermediate Similarity NPC476759
0.7742 Intermediate Similarity NPC142066
0.7742 Intermediate Similarity NPC196429
0.7742 Intermediate Similarity NPC157376
0.7742 Intermediate Similarity NPC309034
0.7742 Intermediate Similarity NPC34390
0.7742 Intermediate Similarity NPC471354
0.7742 Intermediate Similarity NPC77319
0.7742 Intermediate Similarity NPC471355
0.7742 Intermediate Similarity NPC99728
0.7742 Intermediate Similarity NPC50305
0.7742 Intermediate Similarity NPC471353
0.7742 Intermediate Similarity NPC87250
0.7742 Intermediate Similarity NPC243196
0.7742 Intermediate Similarity NPC27507
0.7742 Intermediate Similarity NPC473656
0.7742 Intermediate Similarity NPC471351
0.7742 Intermediate Similarity NPC158344
0.7742 Intermediate Similarity NPC84987
0.7742 Intermediate Similarity NPC474483

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472768 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
0.8333 Intermediate Similarity NPD7319 Approved
0.8095 Intermediate Similarity NPD7507 Approved
0.768 Intermediate Similarity NPD7327 Approved
0.768 Intermediate Similarity NPD7328 Approved
0.7619 Intermediate Similarity NPD7516 Approved
0.7578 Intermediate Similarity NPD6370 Approved
0.7557 Intermediate Similarity NPD7736 Approved
0.7521 Intermediate Similarity NPD6686 Approved
0.75 Intermediate Similarity NPD8335 Approved
0.75 Intermediate Similarity NPD8380 Approved
0.75 Intermediate Similarity NPD8379 Approved
0.75 Intermediate Similarity NPD8378 Approved
0.75 Intermediate Similarity NPD8296 Approved
0.7481 Intermediate Similarity NPD8293 Discontinued
0.7462 Intermediate Similarity NPD7492 Approved
0.7422 Intermediate Similarity NPD8377 Approved
0.7422 Intermediate Similarity NPD6054 Approved
0.7422 Intermediate Similarity NPD8294 Approved
0.7419 Intermediate Similarity NPD6882 Approved
0.7405 Intermediate Similarity NPD6616 Approved
0.7373 Intermediate Similarity NPD7639 Approved
0.7373 Intermediate Similarity NPD7640 Approved
0.7364 Intermediate Similarity NPD8033 Approved
0.7348 Intermediate Similarity NPD7078 Approved
0.7339 Intermediate Similarity NPD6649 Approved
0.7339 Intermediate Similarity NPD6650 Approved
0.7323 Intermediate Similarity NPD7115 Discovery
0.7317 Intermediate Similarity NPD6373 Approved
0.7317 Intermediate Similarity NPD6372 Approved
0.7288 Intermediate Similarity NPD7638 Approved
0.7287 Intermediate Similarity NPD6059 Approved
0.7287 Intermediate Similarity NPD6319 Approved
0.728 Intermediate Similarity NPD6053 Discontinued
0.7236 Intermediate Similarity NPD6881 Approved
0.7236 Intermediate Similarity NPD7320 Approved
0.7236 Intermediate Similarity NPD6899 Approved
0.7231 Intermediate Similarity NPD6016 Approved
0.7231 Intermediate Similarity NPD6015 Approved
0.7213 Intermediate Similarity NPD6675 Approved
0.7213 Intermediate Similarity NPD6008 Approved
0.7213 Intermediate Similarity NPD7128 Approved
0.7213 Intermediate Similarity NPD6402 Approved
0.7213 Intermediate Similarity NPD5739 Approved
0.7176 Intermediate Similarity NPD5988 Approved
0.7154 Intermediate Similarity NPD5697 Approved
0.7143 Intermediate Similarity NPD8297 Approved
0.712 Intermediate Similarity NPD6371 Approved
0.712 Intermediate Similarity NPD7102 Approved
0.712 Intermediate Similarity NPD6883 Approved
0.712 Intermediate Similarity NPD7290 Approved
0.7099 Intermediate Similarity NPD7503 Approved
0.7063 Intermediate Similarity NPD8130 Phase 1
0.7063 Intermediate Similarity NPD6847 Approved
0.7063 Intermediate Similarity NPD6617 Approved
0.7063 Intermediate Similarity NPD6869 Approved
0.7054 Intermediate Similarity NPD6009 Approved
0.704 Intermediate Similarity NPD6013 Approved
0.704 Intermediate Similarity NPD6014 Approved
0.704 Intermediate Similarity NPD6012 Approved
0.7016 Intermediate Similarity NPD5701 Approved
0.7016 Intermediate Similarity NPD6412 Phase 2
0.7 Intermediate Similarity NPD4225 Approved
0.6992 Remote Similarity NPD8328 Phase 3
0.6983 Remote Similarity NPD5785 Approved
0.6967 Remote Similarity NPD5211 Phase 2
0.696 Remote Similarity NPD6011 Approved
0.6953 Remote Similarity NPD4632 Approved
0.688 Remote Similarity NPD7899 Clinical (unspecified phase)
0.686 Remote Similarity NPD5696 Approved
0.6855 Remote Similarity NPD5141 Approved
0.685 Remote Similarity NPD4634 Approved
0.6842 Remote Similarity NPD8515 Approved
0.6842 Remote Similarity NPD8517 Approved
0.6842 Remote Similarity NPD8513 Phase 3
0.6842 Remote Similarity NPD8516 Approved
0.6829 Remote Similarity NPD7632 Discontinued
0.6825 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6822 Remote Similarity NPD8133 Approved
0.6803 Remote Similarity NPD4696 Approved
0.6803 Remote Similarity NPD5285 Approved
0.6803 Remote Similarity NPD5286 Approved
0.6797 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6788 Remote Similarity NPD6033 Approved
0.6777 Remote Similarity NPD4755 Approved
0.6777 Remote Similarity NPD6084 Phase 2
0.6777 Remote Similarity NPD6083 Phase 2
0.675 Remote Similarity NPD6356 Clinical (unspecified phase)
0.675 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6741 Remote Similarity NPD7604 Phase 2
0.6719 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6718 Remote Similarity NPD6274 Approved
0.6716 Remote Similarity NPD5983 Phase 2
0.6714 Remote Similarity NPD8338 Approved
0.6694 Remote Similarity NPD5225 Approved
0.6694 Remote Similarity NPD5226 Approved
0.6694 Remote Similarity NPD4633 Approved
0.6694 Remote Similarity NPD5224 Approved
0.6692 Remote Similarity NPD7100 Approved
0.6692 Remote Similarity NPD7101 Approved
0.6667 Remote Similarity NPD4700 Approved
0.6642 Remote Similarity NPD6336 Discontinued
0.6641 Remote Similarity NPD4061 Clinical (unspecified phase)
0.664 Remote Similarity NPD5175 Approved
0.664 Remote Similarity NPD5174 Approved
0.6639 Remote Similarity NPD6079 Approved
0.6639 Remote Similarity NPD7637 Suspended
0.6617 Remote Similarity NPD6335 Approved
0.6614 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6613 Remote Similarity NPD5223 Approved
0.6612 Remote Similarity NPD5210 Approved
0.6612 Remote Similarity NPD5695 Phase 3
0.6612 Remote Similarity NPD4629 Approved
0.661 Remote Similarity NPD5328 Approved
0.6593 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6583 Remote Similarity NPD5779 Approved
0.6583 Remote Similarity NPD5778 Approved
0.6579 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6562 Remote Similarity NPD4729 Approved
0.6562 Remote Similarity NPD4730 Approved
0.6552 Remote Similarity NPD5363 Approved
0.6547 Remote Similarity NPD8337 Approved
0.6547 Remote Similarity NPD8336 Approved
0.6541 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6541 Remote Similarity NPD6317 Approved
0.6535 Remote Similarity NPD4768 Approved
0.6535 Remote Similarity NPD4767 Approved
0.6525 Remote Similarity NPD6903 Approved
0.6525 Remote Similarity NPD7260 Phase 2
0.6512 Remote Similarity NPD8132 Clinical (unspecified phase)
0.65 Remote Similarity NPD5693 Phase 1
0.6496 Remote Similarity NPD5786 Approved
0.6496 Remote Similarity NPD6684 Approved
0.6496 Remote Similarity NPD7521 Approved
0.6496 Remote Similarity NPD6067 Discontinued
0.6496 Remote Similarity NPD7334 Approved
0.6496 Remote Similarity NPD5330 Approved
0.6496 Remote Similarity NPD7146 Approved
0.6496 Remote Similarity NPD6409 Approved
0.6493 Remote Similarity NPD6314 Approved
0.6493 Remote Similarity NPD6313 Approved
0.6471 Remote Similarity NPD6909 Approved
0.6471 Remote Similarity NPD6908 Approved
0.6462 Remote Similarity NPD5248 Approved
0.6462 Remote Similarity NPD5249 Phase 3
0.6462 Remote Similarity NPD5247 Approved
0.6462 Remote Similarity NPD5250 Approved
0.6462 Remote Similarity NPD5251 Approved
0.6446 Remote Similarity NPD4202 Approved
0.6446 Remote Similarity NPD6399 Phase 3
0.6434 Remote Similarity NPD5128 Approved
0.6423 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6423 Remote Similarity NPD5222 Approved
0.6423 Remote Similarity NPD5221 Approved
0.6423 Remote Similarity NPD4697 Phase 3
0.641 Remote Similarity NPD1694 Approved
0.6393 Remote Similarity NPD6001 Approved
0.6387 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6378 Remote Similarity NPD4754 Approved
0.6371 Remote Similarity NPD5173 Approved
0.637 Remote Similarity NPD6334 Approved
0.637 Remote Similarity NPD6333 Approved
0.6364 Remote Similarity NPD6411 Approved
0.6364 Remote Similarity NPD6845 Suspended
0.6357 Remote Similarity NPD8074 Phase 3
0.6356 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6356 Remote Similarity NPD3618 Phase 1
0.635 Remote Similarity NPD6921 Approved
0.6349 Remote Similarity NPD5344 Discontinued
0.6343 Remote Similarity NPD6868 Approved
0.6333 Remote Similarity NPD6080 Approved
0.6333 Remote Similarity NPD6904 Approved
0.6333 Remote Similarity NPD6673 Approved
0.6333 Remote Similarity NPD1695 Approved
0.6333 Remote Similarity NPD4753 Phase 2
0.6325 Remote Similarity NPD6400 Clinical (unspecified phase)
0.632 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6303 Remote Similarity NPD3573 Approved
0.6293 Remote Similarity NPD4269 Approved
0.6293 Remote Similarity NPD4270 Approved
0.629 Remote Similarity NPD7839 Suspended
0.6288 Remote Similarity NPD5215 Approved
0.6288 Remote Similarity NPD5216 Approved
0.6288 Remote Similarity NPD5217 Approved
0.6281 Remote Similarity NPD6698 Approved
0.6281 Remote Similarity NPD46 Approved
0.6281 Remote Similarity NPD5207 Approved
0.627 Remote Similarity NPD6648 Approved
0.6265 Remote Similarity NPD7799 Discontinued
0.626 Remote Similarity NPD7748 Approved
0.626 Remote Similarity NPD5282 Discontinued
0.625 Remote Similarity NPD5737 Approved
0.625 Remote Similarity NPD6672 Approved
0.624 Remote Similarity NPD7902 Approved
0.6239 Remote Similarity NPD5362 Discontinued
0.623 Remote Similarity NPD7515 Phase 2
0.623 Remote Similarity NPD5284 Approved
0.623 Remote Similarity NPD5281 Approved
0.623 Remote Similarity NPD6050 Approved
0.6224 Remote Similarity NPD5956 Approved
0.6224 Remote Similarity NPD6914 Discontinued

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3582097
ZINC  

Physicochemical Properties

Molecular Weight:  560.23
ALogP:  0.6356
MLogP:  3.44
XLogP:  0.631
# Rotatable Bonds:  13
Polar Surface Area:  151.73
# H-Bond Aceptor:  11
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  40

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs