Natural Product: NPC471171

Natural Product ID:  NPC471171
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C37H48O15
Standard InCHIKey:  ZSNTWOTXJLRTKI-USLCQPGXSA-N
Standard InCHI:  InChI=1S/C37H48O15/c1-8-17(3)26(39)50-19-15-20(49-22(38)9-2)34(28(40)45-6)16-48-23-24(34)33(19)10-11-36(43,29(41)46-7)27(33)31(4)25(23)52-32(5)18-14-21(37(31,32)44)51-30-35(18,42)12-13-47-30/h8,12-13,18-21,23-25,27,30,42-44H,9-11,14-16H2,1-7H3/b17-8+/t18-,19+,20-,21+,23-,24-,25-,27?,30?,31-,32-,33+,34+,35+,36-,37+/m1/s1
Canonical SMILES:  CCC(=O)O[C@@H]1C[C@H](OC(=O)/C(=C/C)/C)[C@]23[C@@H]4[C@@]1(CO[C@H]4[C@@H]1[C@@](C3[C@@](CC2)(O)C(=O)OC)(C)[C@@]2([C@@](O1)(C)[C@H]1C[C@@H]2OC2[C@]1(O)C=CO2)O)C(=O)OC
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
NPO10033 Turraea pubescens Species Meliaceae Eukaryota Twigs Dongfang, Hainan Province, China 2010-MAR PMID[23734701]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT113 Cell Line RAW264.7 Mus musculus IC50 > 20000 nM 2853205
NPT116 Cell Line HL-60 Homo sapiens IC50 < 10000 nM 24583605

  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 NPC471171 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
0.9624 High Similarity NPC471172
0.9552 High Similarity NPC48813
0.9552 High Similarity NPC194854
0.9481 High Similarity NPC16729
0.9481 High Similarity NPC475462
0.9474 High Similarity NPC5153
0.9474 High Similarity NPC48414
0.8947 High Similarity NPC470117
0.8881 High Similarity NPC219058
0.8881 High Similarity NPC256618
0.8806 High Similarity NPC475376
0.8797 High Similarity NPC42206
0.8456 Intermediate Similarity NPC88668
0.8394 Intermediate Similarity NPC471234
0.8382 Intermediate Similarity NPC471855
0.8235 Intermediate Similarity NPC471407
0.8222 Intermediate Similarity NPC117702
0.8222 Intermediate Similarity NPC469757
0.8222 Intermediate Similarity NPC471357
0.8222 Intermediate Similarity NPC146456
0.8188 Intermediate Similarity NPC142756
0.8162 Intermediate Similarity NPC311534
0.8156 Intermediate Similarity NPC75616
0.8116 Intermediate Similarity NPC472769
0.8102 Intermediate Similarity NPC469753
0.8102 Intermediate Similarity NPC197707
0.8102 Intermediate Similarity NPC180079
0.8102 Intermediate Similarity NPC471361
0.8102 Intermediate Similarity NPC471358
0.8102 Intermediate Similarity NPC70542
0.8102 Intermediate Similarity NPC86159
0.8102 Intermediate Similarity NPC89514
0.8102 Intermediate Similarity NPC6108
0.8102 Intermediate Similarity NPC469752
0.8102 Intermediate Similarity NPC9499
0.8102 Intermediate Similarity NPC10823
0.8102 Intermediate Similarity NPC471360
0.8102 Intermediate Similarity NPC469755
0.8102 Intermediate Similarity NPC469754
0.8102 Intermediate Similarity NPC471359
0.8102 Intermediate Similarity NPC219085
0.8102 Intermediate Similarity NPC251866
0.8102 Intermediate Similarity NPC471352
0.8102 Intermediate Similarity NPC17896
0.8102 Intermediate Similarity NPC469751
0.8102 Intermediate Similarity NPC284406
0.8088 Intermediate Similarity NPC470882
0.8088 Intermediate Similarity NPC473265
0.8085 Intermediate Similarity NPC596
0.8085 Intermediate Similarity NPC295885
0.8085 Intermediate Similarity NPC140045
0.8071 Intermediate Similarity NPC171619
0.8058 Intermediate Similarity NPC104585
0.8058 Intermediate Similarity NPC157817
0.8058 Intermediate Similarity NPC225385
0.8058 Intermediate Similarity NPC469749
0.8058 Intermediate Similarity NPC298783
0.8058 Intermediate Similarity NPC247190
0.8058 Intermediate Similarity NPC116075
0.8058 Intermediate Similarity NPC32793
0.8058 Intermediate Similarity NPC146857
0.8043 Intermediate Similarity NPC213634
0.8043 Intermediate Similarity NPC173347
0.8028 Intermediate Similarity NPC79250
0.8028 Intermediate Similarity NPC290746
0.8014 Intermediate Similarity NPC289700
0.8014 Intermediate Similarity NPC59288
0.8014 Intermediate Similarity NPC471089
0.8014 Intermediate Similarity NPC62172
0.8014 Intermediate Similarity NPC190065
0.8014 Intermediate Similarity NPC251998
0.8014 Intermediate Similarity NPC141215
0.8 Intermediate Similarity NPC329636
0.8 Intermediate Similarity NPC27363
0.7986 Intermediate Similarity NPC470426
0.7986 Intermediate Similarity NPC42670
0.7986 Intermediate Similarity NPC19124
0.7986 Intermediate Similarity NPC93416
0.7971 Intermediate Similarity NPC470851
0.7971 Intermediate Similarity NPC476966
0.7971 Intermediate Similarity NPC231529
0.7971 Intermediate Similarity NPC91
0.7971 Intermediate Similarity NPC470880
0.7971 Intermediate Similarity NPC472770
0.797 Intermediate Similarity NPC9674
0.797 Intermediate Similarity NPC19028
0.7956 Intermediate Similarity NPC287423
0.7956 Intermediate Similarity NPC42399
0.7956 Intermediate Similarity NPC471356
0.7956 Intermediate Similarity NPC240070
0.7956 Intermediate Similarity NPC179412
0.7956 Intermediate Similarity NPC329784
0.7943 Intermediate Similarity NPC262813
0.7943 Intermediate Similarity NPC194716
0.7943 Intermediate Similarity NPC158350
0.7941 Intermediate Similarity NPC473255
0.7941 Intermediate Similarity NPC469379
0.7941 Intermediate Similarity NPC86346
0.7941 Intermediate Similarity NPC75856
0.7929 Intermediate Similarity NPC477709
0.7929 Intermediate Similarity NPC476221
0.7917 Intermediate Similarity NPC25887
0.7914 Intermediate Similarity NPC475389
0.7914 Intermediate Similarity NPC253456
0.7914 Intermediate Similarity NPC473838
0.7914 Intermediate Similarity NPC159338
0.7914 Intermediate Similarity NPC16569
0.791 Intermediate Similarity NPC472004
0.791 Intermediate Similarity NPC281840
0.7899 Intermediate Similarity NPC470850
0.7899 Intermediate Similarity NPC473888
0.7899 Intermediate Similarity NPC473620
0.7887 Intermediate Similarity NPC329675
0.7883 Intermediate Similarity NPC174367
0.7883 Intermediate Similarity NPC469750
0.7883 Intermediate Similarity NPC250556
0.7883 Intermediate Similarity NPC47113
0.7872 Intermediate Similarity NPC476823
0.7872 Intermediate Similarity NPC478072
0.7868 Intermediate Similarity NPC129992
0.7868 Intermediate Similarity NPC469382
0.7863 Intermediate Similarity NPC285086
0.7857 Intermediate Similarity NPC180902
0.7857 Intermediate Similarity NPC475139
0.7857 Intermediate Similarity NPC231240
0.7847 Intermediate Similarity NPC476825
0.7842 Intermediate Similarity NPC188234
0.7842 Intermediate Similarity NPC232785
0.7842 Intermediate Similarity NPC125077
0.7842 Intermediate Similarity NPC329986
0.7842 Intermediate Similarity NPC475371
0.7842 Intermediate Similarity NPC473593
0.7842 Intermediate Similarity NPC140092
0.7842 Intermediate Similarity NPC276838
0.7826 Intermediate Similarity NPC298841
0.7826 Intermediate Similarity NPC152091
0.7826 Intermediate Similarity NPC470780
0.7826 Intermediate Similarity NPC473253
0.781 Intermediate Similarity NPC475194
0.781 Intermediate Similarity NPC470922
0.7801 Intermediate Similarity NPC469673
0.7801 Intermediate Similarity NPC478151
0.7801 Intermediate Similarity NPC316915
0.7794 Intermediate Similarity NPC222688
0.7794 Intermediate Similarity NPC28532
0.7786 Intermediate Similarity NPC220757
0.7786 Intermediate Similarity NPC471170
0.7786 Intermediate Similarity NPC476852
0.7786 Intermediate Similarity NPC196921
0.7778 Intermediate Similarity NPC470312
0.7778 Intermediate Similarity NPC151616
0.777 Intermediate Similarity NPC168899
0.777 Intermediate Similarity NPC476091
0.777 Intermediate Similarity NPC69273
0.777 Intermediate Similarity NPC245094
0.777 Intermediate Similarity NPC477490
0.777 Intermediate Similarity NPC114306
0.777 Intermediate Similarity NPC476078
0.777 Intermediate Similarity NPC293623
0.7762 Intermediate Similarity NPC477236
0.7754 Intermediate Similarity NPC473635
0.7754 Intermediate Similarity NPC93368
0.7746 Intermediate Similarity NPC475154
0.7746 Intermediate Similarity NPC223356
0.7746 Intermediate Similarity NPC471137
0.7746 Intermediate Similarity NPC475500
0.7746 Intermediate Similarity NPC182266
0.7746 Intermediate Similarity NPC473548
0.7746 Intermediate Similarity NPC471136
0.7746 Intermediate Similarity NPC100017
0.7744 Intermediate Similarity NPC106228
0.7744 Intermediate Similarity NPC138372
0.7737 Intermediate Similarity NPC67251
0.7737 Intermediate Similarity NPC41129
0.773 Intermediate Similarity NPC155529
0.773 Intermediate Similarity NPC34963
0.773 Intermediate Similarity NPC478153
0.773 Intermediate Similarity NPC478154
0.773 Intermediate Similarity NPC478152
0.773 Intermediate Similarity NPC478150
0.7727 Intermediate Similarity NPC477126
0.7721 Intermediate Similarity NPC233500
0.7714 Intermediate Similarity NPC162495
0.7714 Intermediate Similarity NPC175186
0.7714 Intermediate Similarity NPC104382
0.7714 Intermediate Similarity NPC35109
0.7714 Intermediate Similarity NPC476851
0.7714 Intermediate Similarity NPC221414
0.771 Intermediate Similarity NPC471251
0.7704 Intermediate Similarity NPC312536
0.7704 Intermediate Similarity NPC44899
0.7704 Intermediate Similarity NPC5883
0.7704 Intermediate Similarity NPC29639
0.7704 Intermediate Similarity NPC477071
0.7704 Intermediate Similarity NPC304260
0.7698 Intermediate Similarity NPC476008
0.7681 Intermediate Similarity NPC476729
0.7681 Intermediate Similarity NPC318135
0.7681 Intermediate Similarity NPC24651
0.7676 Intermediate Similarity NPC168879

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471171 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
0.8102 Intermediate Similarity NPD7319 Approved
0.7899 Intermediate Similarity NPD7736 Approved
0.7883 Intermediate Similarity NPD7507 Approved
0.7826 Intermediate Similarity NPD7078 Approved
0.7794 Intermediate Similarity NPD6370 Approved
0.7698 Intermediate Similarity NPD8293 Discontinued
0.7681 Intermediate Similarity NPD7492 Approved
0.7647 Intermediate Similarity NPD6054 Approved
0.7626 Intermediate Similarity NPD6616 Approved
0.7591 Intermediate Similarity NPD8033 Approved
0.7574 Intermediate Similarity NPD7516 Approved
0.75 Intermediate Similarity NPD7328 Approved
0.75 Intermediate Similarity NPD7327 Approved
0.7464 Intermediate Similarity NPD6015 Approved
0.7464 Intermediate Similarity NPD8380 Approved
0.7464 Intermediate Similarity NPD8296 Approved
0.7464 Intermediate Similarity NPD8379 Approved
0.7464 Intermediate Similarity NPD8378 Approved
0.7464 Intermediate Similarity NPD8335 Approved
0.7464 Intermediate Similarity NPD6016 Approved
0.741 Intermediate Similarity NPD5988 Approved
0.7391 Intermediate Similarity NPD6319 Approved
0.7391 Intermediate Similarity NPD8294 Approved
0.7391 Intermediate Similarity NPD6059 Approved
0.7391 Intermediate Similarity NPD8377 Approved
0.7338 Intermediate Similarity NPD7503 Approved
0.7218 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7218 Intermediate Similarity NPD6686 Approved
0.7132 Intermediate Similarity NPD6882 Approved
0.7132 Intermediate Similarity NPD8297 Approved
0.7113 Intermediate Similarity NPD8328 Phase 3
0.7092 Intermediate Similarity NPD8517 Approved
0.7092 Intermediate Similarity NPD8513 Phase 3
0.7092 Intermediate Similarity NPD8516 Approved
0.7092 Intermediate Similarity NPD8515 Approved
0.708 Intermediate Similarity NPD8133 Approved
0.705 Intermediate Similarity NPD6009 Approved
0.705 Intermediate Similarity NPD7115 Discovery
0.6957 Remote Similarity NPD4632 Approved
0.6934 Remote Similarity NPD6650 Approved
0.6934 Remote Similarity NPD6649 Approved
0.6929 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6918 Remote Similarity NPD6033 Approved
0.6889 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6884 Remote Similarity NPD6053 Discontinued
0.6861 Remote Similarity NPD4634 Approved
0.6838 Remote Similarity NPD7320 Approved
0.6838 Remote Similarity NPD6899 Approved
0.6838 Remote Similarity NPD6881 Approved
0.6812 Remote Similarity NPD8130 Phase 1
0.6788 Remote Similarity NPD6373 Approved
0.6788 Remote Similarity NPD6372 Approved
0.6765 Remote Similarity NPD6412 Phase 2
0.6765 Remote Similarity NPD5697 Approved
0.6741 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6741 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6739 Remote Similarity NPD7102 Approved
0.6739 Remote Similarity NPD6883 Approved
0.6739 Remote Similarity NPD7290 Approved
0.6736 Remote Similarity NPD6921 Approved
0.6691 Remote Similarity NPD6847 Approved
0.6691 Remote Similarity NPD6675 Approved
0.6691 Remote Similarity NPD7128 Approved
0.6691 Remote Similarity NPD6402 Approved
0.6691 Remote Similarity NPD6617 Approved
0.6691 Remote Similarity NPD6869 Approved
0.6691 Remote Similarity NPD6008 Approved
0.6691 Remote Similarity NPD5739 Approved
0.6686 Remote Similarity NPD7799 Discontinued
0.6667 Remote Similarity NPD6014 Approved
0.6667 Remote Similarity NPD6013 Approved
0.6667 Remote Similarity NPD6012 Approved
0.6644 Remote Similarity NPD7604 Phase 2
0.6642 Remote Similarity NPD1700 Approved
0.6622 Remote Similarity NPD8074 Phase 3
0.6621 Remote Similarity NPD5983 Phase 2
0.6619 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6617 Remote Similarity NPD4225 Approved
0.6594 Remote Similarity NPD6011 Approved
0.6593 Remote Similarity NPD5211 Phase 2
0.6571 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6567 Remote Similarity NPD7640 Approved
0.6567 Remote Similarity NPD7639 Approved
0.6554 Remote Similarity NPD6336 Discontinued
0.6547 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6547 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6522 Remote Similarity NPD5701 Approved
0.6496 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6496 Remote Similarity NPD5141 Approved
0.6493 Remote Similarity NPD7638 Approved
0.649 Remote Similarity NPD5956 Approved
0.6447 Remote Similarity NPD7260 Phase 2
0.6444 Remote Similarity NPD4696 Approved
0.6444 Remote Similarity NPD5286 Approved
0.6444 Remote Similarity NPD5285 Approved
0.6419 Remote Similarity NPD6067 Discontinued
0.6403 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6395 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6383 Remote Similarity NPD6371 Approved
0.637 Remote Similarity NPD7100 Approved
0.637 Remote Similarity NPD7101 Approved
0.635 Remote Similarity NPD5226 Approved
0.635 Remote Similarity NPD4633 Approved
0.635 Remote Similarity NPD5224 Approved
0.635 Remote Similarity NPD5225 Approved
0.6338 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6304 Remote Similarity NPD5174 Approved
0.6304 Remote Similarity NPD5175 Approved
0.6301 Remote Similarity NPD6335 Approved
0.6299 Remote Similarity NPD8338 Approved
0.6299 Remote Similarity NPD6845 Suspended
0.6296 Remote Similarity NPD7625 Phase 1
0.6296 Remote Similarity NPD4755 Approved
0.6277 Remote Similarity NPD5223 Approved
0.6276 Remote Similarity NPD6274 Approved
0.6242 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6241 Remote Similarity NPD4729 Approved
0.6241 Remote Similarity NPD4730 Approved
0.6233 Remote Similarity NPD6317 Approved
0.6209 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6204 Remote Similarity NPD4700 Approved
0.6194 Remote Similarity NPD5282 Discontinued
0.619 Remote Similarity NPD6313 Approved
0.619 Remote Similarity NPD6314 Approved
0.6176 Remote Similarity NPD6084 Phase 2
0.6176 Remote Similarity NPD6083 Phase 2
0.6159 Remote Similarity NPD5344 Discontinued
0.6154 Remote Similarity NPD5248 Approved
0.6154 Remote Similarity NPD5247 Approved
0.6154 Remote Similarity NPD5250 Approved
0.6154 Remote Similarity NPD5251 Approved
0.6154 Remote Similarity NPD5249 Phase 3
0.614 Remote Similarity NPD5761 Phase 2
0.614 Remote Similarity NPD5760 Phase 2
0.6131 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6131 Remote Similarity NPD5696 Approved
0.6115 Remote Similarity NPD7632 Discontinued
0.6101 Remote Similarity NPD6333 Approved
0.6101 Remote Similarity NPD6334 Approved
0.6099 Remote Similarity NPD4767 Approved
0.6099 Remote Similarity NPD4768 Approved
0.6067 Remote Similarity NPD6909 Approved
0.6067 Remote Similarity NPD6908 Approved
0.6045 Remote Similarity NPD8035 Phase 2
0.6045 Remote Similarity NPD8034 Phase 2
0.6039 Remote Similarity NPD8336 Approved
0.6039 Remote Similarity NPD8337 Approved
0.6029 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6029 Remote Similarity NPD5695 Phase 3
0.6026 Remote Similarity NPD8080 Discontinued
0.6014 Remote Similarity NPD5128 Approved
0.6 Remote Similarity NPD5215 Approved
0.6 Remote Similarity NPD5217 Approved
0.6 Remote Similarity NPD5216 Approved
0.6 Remote Similarity NPD6399 Phase 3
0.5989 Remote Similarity NPD7685 Pre-registration
0.5987 Remote Similarity NPD7830 Approved
0.5987 Remote Similarity NPD7829 Approved
0.5985 Remote Similarity NPD5221 Approved
0.5985 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5985 Remote Similarity NPD5222 Approved
0.5978 Remote Similarity NPD8407 Phase 2
0.5971 Remote Similarity NPD6648 Approved
0.597 Remote Similarity NPD5785 Approved
0.5957 Remote Similarity NPD4754 Approved
0.5946 Remote Similarity NPD6868 Approved
0.5942 Remote Similarity NPD5173 Approved
0.5933 Remote Similarity NPD4522 Approved
0.5931 Remote Similarity NPD5169 Approved
0.5931 Remote Similarity NPD5134 Clinical (unspecified phase)
0.5931 Remote Similarity NPD5135 Approved
0.5926 Remote Similarity NPD6079 Approved
0.5926 Remote Similarity NPD5693 Phase 1
0.5926 Remote Similarity NPD7637 Suspended
0.5926 Remote Similarity NPD7983 Approved
0.5914 Remote Similarity NPD8434 Phase 2
0.5912 Remote Similarity NPD5210 Approved
0.5912 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5912 Remote Similarity NPD4629 Approved
0.5909 Remote Similarity NPD8451 Approved
0.5902 Remote Similarity NPD8368 Discontinued
0.589 Remote Similarity NPD5127 Approved
0.5882 Remote Similarity NPD7642 Approved
0.5882 Remote Similarity NPD8171 Discontinued
0.5871 Remote Similarity NPD8448 Approved
0.587 Remote Similarity NPD4697 Phase 3
0.5865 Remote Similarity NPD4250 Approved
0.5865 Remote Similarity NPD4251 Approved
0.586 Remote Similarity NPD8390 Approved
0.586 Remote Similarity NPD8392 Approved
0.586 Remote Similarity NPD8391 Approved
0.5855 Remote Similarity NPD8268 Approved
0.5855 Remote Similarity NPD8269 Approved
0.5855 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5855 Remote Similarity NPD8266 Approved
0.5855 Remote Similarity NPD8267 Approved
0.5852 Remote Similarity NPD6698 Approved
0.5852 Remote Similarity NPD46 Approved
0.5844 Remote Similarity NPD8342 Approved
0.5844 Remote Similarity NPD8340 Approved

Structure

External Identifiers

PubChem CID   73348889
ChEMBL   CHEMBL2386298
ZINC  

Physicochemical Properties

Molecular Weight:  732.30
ALogP:  -2.1991
MLogP:  3.88
XLogP:  0.339
# Rotatable Bonds:  20
Polar Surface Area:  202.81
# H-Bond Aceptor:  15
# H-Bond Donor:  3
# Rings:  8
# Heavy Atoms:  52

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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