Natural Product: NPC477712

Natural Product ID:  NPC477712
Common Name:   Pestaloquinol A
IUPAC Name:  
Synonyms:   Pestaloquinol A
Molecular Formula:   C38H52O10
Standard InCHIKey:  QOGRHXMXZZVQKH-PMMGAOLVSA-N
Standard InCHI:  InChI=1S/C38H52O10/c1-7-9-11-13-19-23-24-25(30-37(32(47-37)27(24)41)16-22(40)35(5,6)46-30)31(44-19)38-18(17-43-20(26(23)38)14-12-10-8-2)29-36(33(48-36)28(38)42)15-21(39)34(3,4)45-29/h17,19-23,26,29-33,39-40H,7-16H2,1-6H3/t19-,20+,21+,22+,23-,26-,29+,30-,31+,32+,33+,36-,37-,38-/m1/s1
Canonical SMILES:  CCCCC[C@H]1O[C@H]2C3=C([C@@H]1[C@@H]1[C@@]42C(=O)[C@@H]2O[C@@]52[C@H](C4=CO[C@H]1CCCCC)OC([C@H](C5)O)(C)C)C(=O)[C@H]1[C@@]2([C@@H]3OC(C)(C)[C@H](C2)O)O1
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
NPO33175 Pestalotiopsis sp. Species Sporocadaceae Eukaryota Isolated from the branches of Podocarpus macrophyllus Kunming World Horticultural Exposition Garden, Kunming, China 2002-NOV PMID[21302965]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT165 Cell Line HeLa Homo sapiens IC50 = 1630 nM 21302965

  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 NPC477712 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 NPC477713
0.9113 High Similarity NPC476193
0.84 Intermediate Similarity NPC91693
0.84 Intermediate Similarity NPC265557
0.84 Intermediate Similarity NPC105926
0.84 Intermediate Similarity NPC18945
0.8333 Intermediate Similarity NPC24651
0.8333 Intermediate Similarity NPC596
0.8333 Intermediate Similarity NPC476729
0.8321 Intermediate Similarity NPC262813
0.832 Intermediate Similarity NPC312833
0.8264 Intermediate Similarity NPC477266
0.8258 Intermediate Similarity NPC190065
0.8258 Intermediate Similarity NPC141215
0.8258 Intermediate Similarity NPC251998
0.8258 Intermediate Similarity NPC471089
0.8254 Intermediate Similarity NPC67251
0.8197 Intermediate Similarity NPC247069
0.8195 Intermediate Similarity NPC295885
0.8195 Intermediate Similarity NPC140045
0.8145 Intermediate Similarity NPC251310
0.8125 Intermediate Similarity NPC473635
0.8125 Intermediate Similarity NPC225049
0.8099 Intermediate Similarity NPC476023
0.8095 Intermediate Similarity NPC470779
0.8083 Intermediate Similarity NPC87335
0.8065 Intermediate Similarity NPC473590
0.8065 Intermediate Similarity NPC58662
0.8062 Intermediate Similarity NPC476008
0.8049 Intermediate Similarity NPC80650
0.8047 Intermediate Similarity NPC470922
0.8047 Intermediate Similarity NPC469790
0.8033 Intermediate Similarity NPC317687
0.8016 Intermediate Similarity NPC478051
0.8016 Intermediate Similarity NPC251226
0.8015 Intermediate Similarity NPC477197
0.8 Intermediate Similarity NPC329923
0.8 Intermediate Similarity NPC475281
0.8 Intermediate Similarity NPC17772
0.8 Intermediate Similarity NPC477075
0.8 Intermediate Similarity NPC240509
0.8 Intermediate Similarity NPC477078
0.7984 Intermediate Similarity NPC40632
0.7984 Intermediate Similarity NPC293112
0.7984 Intermediate Similarity NPC16081
0.7984 Intermediate Similarity NPC477745
0.7984 Intermediate Similarity NPC251236
0.7984 Intermediate Similarity NPC173686
0.7984 Intermediate Similarity NPC96312
0.7984 Intermediate Similarity NPC328374
0.7969 Intermediate Similarity NPC11895
0.7967 Intermediate Similarity NPC208998
0.7967 Intermediate Similarity NPC7921
0.7953 Intermediate Similarity NPC477046
0.7953 Intermediate Similarity NPC4021
0.7953 Intermediate Similarity NPC159456
0.7953 Intermediate Similarity NPC102822
0.7951 Intermediate Similarity NPC317107
0.7939 Intermediate Similarity NPC477076
0.7939 Intermediate Similarity NPC477079
0.7939 Intermediate Similarity NPC477196
0.7939 Intermediate Similarity NPC470912
0.7939 Intermediate Similarity NPC470913
0.7939 Intermediate Similarity NPC477077
0.7937 Intermediate Similarity NPC279143
0.7937 Intermediate Similarity NPC470777
0.7923 Intermediate Similarity NPC470780
0.792 Intermediate Similarity NPC470854
0.792 Intermediate Similarity NPC474654
0.792 Intermediate Similarity NPC97908
0.792 Intermediate Similarity NPC122033
0.792 Intermediate Similarity NPC53396
0.792 Intermediate Similarity NPC469684
0.792 Intermediate Similarity NPC98249
0.792 Intermediate Similarity NPC287343
0.7907 Intermediate Similarity NPC81736
0.7907 Intermediate Similarity NPC172154
0.7903 Intermediate Similarity NPC473798
0.7903 Intermediate Similarity NPC143268
0.7903 Intermediate Similarity NPC323821
0.7903 Intermediate Similarity NPC45218
0.7903 Intermediate Similarity NPC268238
0.7895 Intermediate Similarity NPC478151
0.7891 Intermediate Similarity NPC170538
0.7881 Intermediate Similarity NPC478176
0.7879 Intermediate Similarity NPC478065
0.7879 Intermediate Similarity NPC262796
0.7879 Intermediate Similarity NPC475167
0.7879 Intermediate Similarity NPC172374
0.7879 Intermediate Similarity NPC478064
0.7879 Intermediate Similarity NPC475377
0.7879 Intermediate Similarity NPC173435
0.7879 Intermediate Similarity NPC301639
0.7879 Intermediate Similarity NPC45346
0.7879 Intermediate Similarity NPC264566
0.7879 Intermediate Similarity NPC329993
0.7879 Intermediate Similarity NPC134914
0.7879 Intermediate Similarity NPC476074
0.7874 Intermediate Similarity NPC107338
0.7874 Intermediate Similarity NPC268530
0.7874 Intermediate Similarity NPC109607
0.7874 Intermediate Similarity NPC154491
0.7863 Intermediate Similarity NPC477192
0.7863 Intermediate Similarity NPC477193
0.7863 Intermediate Similarity NPC477194
0.7863 Intermediate Similarity NPC477191
0.7857 Intermediate Similarity NPC470776
0.7857 Intermediate Similarity NPC284707
0.7857 Intermediate Similarity NPC297179
0.7857 Intermediate Similarity NPC176005
0.7846 Intermediate Similarity NPC87662
0.7846 Intermediate Similarity NPC181999
0.784 Intermediate Similarity NPC474734
0.7829 Intermediate Similarity NPC469789
0.7829 Intermediate Similarity NPC120724
0.7823 Intermediate Similarity NPC198539
0.7823 Intermediate Similarity NPC471204
0.7823 Intermediate Similarity NPC49451
0.7823 Intermediate Similarity NPC33360
0.782 Intermediate Similarity NPC192765
0.782 Intermediate Similarity NPC473918
0.782 Intermediate Similarity NPC478154
0.782 Intermediate Similarity NPC30279
0.782 Intermediate Similarity NPC478152
0.782 Intermediate Similarity NPC71391
0.782 Intermediate Similarity NPC476776
0.782 Intermediate Similarity NPC46823
0.782 Intermediate Similarity NPC178264
0.782 Intermediate Similarity NPC477195
0.782 Intermediate Similarity NPC478150
0.782 Intermediate Similarity NPC277212
0.782 Intermediate Similarity NPC478153
0.7812 Intermediate Similarity NPC275675
0.7805 Intermediate Similarity NPC171888
0.7805 Intermediate Similarity NPC146945
0.7803 Intermediate Similarity NPC97918
0.7803 Intermediate Similarity NPC54614
0.7803 Intermediate Similarity NPC9470
0.7803 Intermediate Similarity NPC1314
0.7803 Intermediate Similarity NPC252289
0.7803 Intermediate Similarity NPC252657
0.7803 Intermediate Similarity NPC273878
0.7803 Intermediate Similarity NPC470518
0.7803 Intermediate Similarity NPC88311
0.7803 Intermediate Similarity NPC141600
0.7803 Intermediate Similarity NPC269484
0.7803 Intermediate Similarity NPC11577
0.7803 Intermediate Similarity NPC115656
0.7803 Intermediate Similarity NPC280029
0.7803 Intermediate Similarity NPC82380
0.7803 Intermediate Similarity NPC107536
0.7803 Intermediate Similarity NPC305793
0.7803 Intermediate Similarity NPC309096
0.7803 Intermediate Similarity NPC472267
0.7803 Intermediate Similarity NPC244296
0.7795 Intermediate Similarity NPC77689
0.7795 Intermediate Similarity NPC476529
0.7795 Intermediate Similarity NPC475775
0.7795 Intermediate Similarity NPC473636
0.7778 Intermediate Similarity NPC470778
0.7778 Intermediate Similarity NPC176513
0.7778 Intermediate Similarity NPC478204
0.7778 Intermediate Similarity NPC470775
0.7778 Intermediate Similarity NPC296822
0.7778 Intermediate Similarity NPC146432
0.7769 Intermediate Similarity NPC6615
0.7769 Intermediate Similarity NPC7850
0.7761 Intermediate Similarity NPC316915
0.7761 Intermediate Similarity NPC225791
0.7761 Intermediate Similarity NPC168879
0.7752 Intermediate Similarity NPC269642
0.7752 Intermediate Similarity NPC470265
0.7752 Intermediate Similarity NPC471965
0.7752 Intermediate Similarity NPC23786
0.7744 Intermediate Similarity NPC476775
0.7744 Intermediate Similarity NPC271610
0.7744 Intermediate Similarity NPC478155
0.7744 Intermediate Similarity NPC25998
0.7744 Intermediate Similarity NPC476780
0.7744 Intermediate Similarity NPC476774
0.7734 Intermediate Similarity NPC112038
0.7734 Intermediate Similarity NPC476961
0.7727 Intermediate Similarity NPC470476
0.7727 Intermediate Similarity NPC475636
0.7727 Intermediate Similarity NPC470475
0.7727 Intermediate Similarity NPC295220
0.7727 Intermediate Similarity NPC245094
0.7717 Intermediate Similarity NPC478206
0.7717 Intermediate Similarity NPC478205
0.7717 Intermediate Similarity NPC108581
0.7717 Intermediate Similarity NPC204552
0.7717 Intermediate Similarity NPC188667
0.771 Intermediate Similarity NPC120994
0.771 Intermediate Similarity NPC203702
0.7705 Intermediate Similarity NPC469916
0.7705 Intermediate Similarity NPC322903
0.7705 Intermediate Similarity NPC472439
0.7705 Intermediate Similarity NPC293850
0.7704 Intermediate Similarity NPC476777
0.7704 Intermediate Similarity NPC476778

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477712 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
0.7692 Intermediate Similarity NPD8328 Phase 3
0.75 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.744 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7364 Intermediate Similarity NPD7115 Discovery
0.72 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD8513 Phase 3
0.7087 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7068 Intermediate Similarity NPD6319 Approved
0.7029 Intermediate Similarity NPD7319 Approved
0.7015 Intermediate Similarity NPD8517 Approved
0.7015 Intermediate Similarity NPD8515 Approved
0.7015 Intermediate Similarity NPD8516 Approved
0.694 Remote Similarity NPD6054 Approved
0.694 Remote Similarity NPD6059 Approved
0.6923 Remote Similarity NPD8297 Approved
0.6889 Remote Similarity NPD6921 Approved
0.6838 Remote Similarity NPD6370 Approved
0.6835 Remote Similarity NPD7736 Approved
0.6822 Remote Similarity NPD6373 Approved
0.6822 Remote Similarity NPD6372 Approved
0.6812 Remote Similarity NPD7507 Approved
0.68 Remote Similarity NPD5344 Discontinued
0.6769 Remote Similarity NPD4634 Approved
0.6765 Remote Similarity NPD6016 Approved
0.6765 Remote Similarity NPD6015 Approved
0.6763 Remote Similarity NPD8293 Discontinued
0.6739 Remote Similarity NPD7492 Approved
0.6719 Remote Similarity NPD5739 Approved
0.6719 Remote Similarity NPD6675 Approved
0.6719 Remote Similarity NPD7128 Approved
0.6719 Remote Similarity NPD6402 Approved
0.6718 Remote Similarity NPD6650 Approved
0.6718 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6718 Remote Similarity NPD6649 Approved
0.6715 Remote Similarity NPD5988 Approved
0.6691 Remote Similarity NPD6616 Approved
0.6667 Remote Similarity NPD6053 Discontinued
0.6643 Remote Similarity NPD7078 Approved
0.6642 Remote Similarity NPD8379 Approved
0.6642 Remote Similarity NPD7503 Approved
0.6642 Remote Similarity NPD8380 Approved
0.6642 Remote Similarity NPD8378 Approved
0.6642 Remote Similarity NPD8296 Approved
0.6642 Remote Similarity NPD8033 Approved
0.6642 Remote Similarity NPD8335 Approved
0.6617 Remote Similarity NPD4632 Approved
0.6617 Remote Similarity NPD8133 Approved
0.6615 Remote Similarity NPD7320 Approved
0.6615 Remote Similarity NPD6899 Approved
0.6615 Remote Similarity NPD6881 Approved
0.6615 Remote Similarity NPD6686 Approved
0.6612 Remote Similarity NPD6698 Approved
0.6612 Remote Similarity NPD46 Approved
0.6591 Remote Similarity NPD8130 Phase 1
0.6585 Remote Similarity NPD5282 Discontinued
0.6573 Remote Similarity NPD7260 Phase 2
0.6569 Remote Similarity NPD8294 Approved
0.6569 Remote Similarity NPD8377 Approved
0.656 Remote Similarity NPD4755 Approved
0.656 Remote Similarity NPD7902 Approved
0.6547 Remote Similarity NPD7604 Phase 2
0.6541 Remote Similarity NPD6882 Approved
0.6538 Remote Similarity NPD5697 Approved
0.6538 Remote Similarity NPD5701 Approved
0.6538 Remote Similarity NPD6412 Phase 2
0.6525 Remote Similarity NPD8074 Phase 3
0.6515 Remote Similarity NPD7290 Approved
0.6515 Remote Similarity NPD7102 Approved
0.6515 Remote Similarity NPD6883 Approved
0.6508 Remote Similarity NPD4225 Approved
0.6496 Remote Similarity NPD7516 Approved
0.6484 Remote Similarity NPD5211 Phase 2
0.6479 Remote Similarity NPD6033 Approved
0.6471 Remote Similarity NPD6009 Approved
0.6466 Remote Similarity NPD6617 Approved
0.6466 Remote Similarity NPD6847 Approved
0.6466 Remote Similarity NPD6869 Approved
0.6462 Remote Similarity NPD6008 Approved
0.6457 Remote Similarity NPD4700 Approved
0.6457 Remote Similarity NPD5286 Approved
0.6457 Remote Similarity NPD5285 Approved
0.6457 Remote Similarity NPD4696 Approved
0.6457 Remote Similarity NPD6648 Approved
0.6452 Remote Similarity NPD7748 Approved
0.6439 Remote Similarity NPD6014 Approved
0.6439 Remote Similarity NPD6012 Approved
0.6439 Remote Similarity NPD6013 Approved
0.6423 Remote Similarity NPD7327 Approved
0.6423 Remote Similarity NPD7328 Approved
0.6414 Remote Similarity NPD6845 Suspended
0.6412 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6403 Remote Similarity NPD5983 Phase 2
0.6391 Remote Similarity NPD6371 Approved
0.6385 Remote Similarity NPD5141 Approved
0.6378 Remote Similarity NPD7638 Approved
0.6364 Remote Similarity NPD6011 Approved
0.6357 Remote Similarity NPD5224 Approved
0.6357 Remote Similarity NPD5226 Approved
0.6357 Remote Similarity NPD5225 Approved
0.6357 Remote Similarity NPD4633 Approved
0.6349 Remote Similarity NPD4697 Phase 3
0.6343 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6338 Remote Similarity NPD6336 Discontinued
0.6336 Remote Similarity NPD4767 Approved
0.6336 Remote Similarity NPD4768 Approved
0.6328 Remote Similarity NPD7640 Approved
0.6328 Remote Similarity NPD7639 Approved
0.632 Remote Similarity NPD7900 Approved
0.632 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6308 Remote Similarity NPD5174 Approved
0.6308 Remote Similarity NPD5175 Approved
0.6303 Remote Similarity NPD6110 Phase 1
0.629 Remote Similarity NPD7515 Phase 2
0.629 Remote Similarity NPD6411 Approved
0.6279 Remote Similarity NPD5223 Approved
0.626 Remote Similarity NPD5328 Approved
0.6241 Remote Similarity NPD4729 Approved
0.6241 Remote Similarity NPD4730 Approved
0.624 Remote Similarity NPD5779 Approved
0.624 Remote Similarity NPD5778 Approved
0.622 Remote Similarity NPD5222 Approved
0.622 Remote Similarity NPD5221 Approved
0.622 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6183 Remote Similarity NPD4754 Approved
0.6174 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6172 Remote Similarity NPD6084 Phase 2
0.6172 Remote Similarity NPD6083 Phase 2
0.6172 Remote Similarity NPD5173 Approved
0.616 Remote Similarity NPD6079 Approved
0.616 Remote Similarity NPD7983 Approved
0.6159 Remote Similarity NPD6274 Approved
0.6148 Remote Similarity NPD5251 Approved
0.6148 Remote Similarity NPD5247 Approved
0.6148 Remote Similarity NPD3618 Phase 1
0.6148 Remote Similarity NPD5249 Phase 3
0.6148 Remote Similarity NPD5248 Approved
0.6148 Remote Similarity NPD5250 Approved
0.6143 Remote Similarity NPD7100 Approved
0.6143 Remote Similarity NPD7101 Approved
0.6142 Remote Similarity NPD5695 Phase 3
0.6129 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6129 Remote Similarity NPD6101 Approved
0.6127 Remote Similarity NPD8080 Discontinued
0.6119 Remote Similarity NPD5128 Approved
0.6107 Remote Similarity NPD8415 Approved
0.608 Remote Similarity NPD7838 Discovery
0.6071 Remote Similarity NPD6335 Approved
0.6056 Remote Similarity NPD6909 Approved
0.6056 Remote Similarity NPD6908 Approved
0.6031 Remote Similarity NPD4159 Approved
0.6026 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6 Remote Similarity NPD5696 Approved
0.6 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6 Remote Similarity NPD4753 Phase 2
0.6 Remote Similarity NPD6317 Approved
0.5985 Remote Similarity NPD5215 Approved
0.5985 Remote Similarity NPD7632 Discontinued
0.5985 Remote Similarity NPD5216 Approved
0.5985 Remote Similarity NPD5217 Approved
0.5984 Remote Similarity NPD4202 Approved
0.5984 Remote Similarity NPD6399 Phase 3
0.5977 Remote Similarity NPD8368 Discontinued
0.5972 Remote Similarity NPD7830 Approved
0.5972 Remote Similarity NPD7829 Approved
0.5968 Remote Similarity NPD3573 Approved
0.5957 Remote Similarity NPD6313 Approved
0.5957 Remote Similarity NPD6314 Approved
0.5944 Remote Similarity NPD8274 Clinical (unspecified phase)
0.593 Remote Similarity NPD3751 Discontinued
0.5929 Remote Similarity NPD6868 Approved
0.5917 Remote Similarity NPD4695 Discontinued
0.5912 Remote Similarity NPD5135 Approved
0.5912 Remote Similarity NPD5169 Approved
0.5912 Remote Similarity NPD5134 Clinical (unspecified phase)
0.5909 Remote Similarity NPD1700 Approved
0.5899 Remote Similarity NPD8434 Phase 2
0.5896 Remote Similarity NPD8170 Clinical (unspecified phase)
0.5891 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5891 Remote Similarity NPD5210 Approved
0.5891 Remote Similarity NPD4629 Approved
0.5887 Remote Similarity NPD5279 Phase 3
0.5887 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5882 Remote Similarity NPD3787 Discontinued
0.5876 Remote Similarity NPD8407 Phase 2
0.587 Remote Similarity NPD5127 Approved
0.5862 Remote Similarity NPD7642 Approved
0.5854 Remote Similarity NPD4786 Approved
0.5839 Remote Similarity NPD5956 Approved
0.5838 Remote Similarity NPD7799 Discontinued
0.5833 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5833 Remote Similarity NPD8435 Approved
0.582 Remote Similarity NPD3667 Approved
0.581 Remote Similarity NPD8150 Discontinued
0.5804 Remote Similarity NPD4522 Approved
0.5794 Remote Similarity NPD5737 Approved
0.5794 Remote Similarity NPD6672 Approved
0.5785 Remote Similarity NPD8259 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   53323682
ChEMBL   CHEMBL1689807
ZINC  

Physicochemical Properties

Molecular Weight:  668.36
ALogP:  -4.7222
MLogP:  4.54
XLogP:  3.346
# Rotatable Bonds:  16
Polar Surface Area:  136.58
# H-Bond Aceptor:  10
# H-Bond Donor:  2
# Rings:  7
# Heavy Atoms:  48

Download Data

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