Natural Product: NPC98225

Natural Product ID:  NPC98225
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C31H44O12
Standard InCHIKey:  BUZBIFGMZVTYKO-PXGVKAJRSA-N
Standard InCHI:  InChI=1S/C31H44O12/c1-15(2)11-25(35)42-22-13-23(40-19(6)33)30(14-38-30)26-27(41-20(7)34)31(37)17(4)28(36)43-24(31)12-16(3)9-10-21(29(22,26)8)39-18(5)32/h15,17,21-24,26-27,37H,3,9-14H2,1-2,4-8H3/t17-,21-,22-,23+,24-,26+,27-,29-,30+,31-/m0/s1
Canonical SMILES:  CC(CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@]2([C@H]3[C@@]1(C)[C@H](CCC(=C)C[C@H]1[C@@]([C@H]3OC(=O)C)(O)[C@@H](C)C(=O)O1)OC(=O)C)OC2)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
NPO25525 Junceella juncea Species Ellisellidae Eukaryota PMID[22071302]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT21 Organism Aspergillus niger Aspergillus niger IZ = 18 mm 10.6019/CHEMBL1201861
NPT20 Organism Candida albicans Candida albicans IZ = 17 mm 24721829
NPT2242 Organism Penicillium chrysogenum Penicillium chrysogenum IZ = 16 mm DrugMatrix in vitro pharmacology data

  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 NPC98225 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
0.9208 High Similarity NPC140409
0.9208 High Similarity NPC156248
0.9208 High Similarity NPC11491
0.9118 High Similarity NPC170294
0.901 High Similarity NPC128210
0.8942 High Similarity NPC89018
0.8857 High Similarity NPC226608
0.8857 High Similarity NPC88867
0.8824 High Similarity NPC94377
0.8774 High Similarity NPC470466
0.8679 High Similarity NPC73314
0.8529 High Similarity NPC283850
0.8519 High Similarity NPC296822
0.85 High Similarity NPC477656
0.8491 Intermediate Similarity NPC473877
0.8431 Intermediate Similarity NPC61442
0.8431 Intermediate Similarity NPC99510
0.8426 Intermediate Similarity NPC474333
0.8411 Intermediate Similarity NPC477126
0.8381 Intermediate Similarity NPC42662
0.8364 Intermediate Similarity NPC470186
0.8333 Intermediate Similarity NPC77001
0.8333 Intermediate Similarity NPC253618
0.8317 Intermediate Similarity NPC477655
0.8252 Intermediate Similarity NPC72842
0.8224 Intermediate Similarity NPC157476
0.8224 Intermediate Similarity NPC194619
0.819 Intermediate Similarity NPC475587
0.819 Intermediate Similarity NPC475510
0.8155 Intermediate Similarity NPC183571
0.8142 Intermediate Similarity NPC282003
0.8142 Intermediate Similarity NPC188222
0.8142 Intermediate Similarity NPC310035
0.8131 Intermediate Similarity NPC473843
0.8131 Intermediate Similarity NPC473594
0.8131 Intermediate Similarity NPC474586
0.8131 Intermediate Similarity NPC473975
0.8125 Intermediate Similarity NPC475003
0.8119 Intermediate Similarity NPC474395
0.8113 Intermediate Similarity NPC473595
0.8113 Intermediate Similarity NPC473939
0.8113 Intermediate Similarity NPC273155
0.8077 Intermediate Similarity NPC69171
0.8077 Intermediate Similarity NPC474165
0.807 Intermediate Similarity NPC303006
0.8061 Intermediate Similarity NPC471378
0.8061 Intermediate Similarity NPC312471
0.8058 Intermediate Similarity NPC308824
0.8056 Intermediate Similarity NPC470467
0.8037 Intermediate Similarity NPC154906
0.8037 Intermediate Similarity NPC475922
0.802 Intermediate Similarity NPC256227
0.802 Intermediate Similarity NPC473964
0.8019 Intermediate Similarity NPC166993
0.8018 Intermediate Similarity NPC476712
0.8018 Intermediate Similarity NPC476713
0.7982 Intermediate Similarity NPC470468
0.798 Intermediate Similarity NPC91251
0.798 Intermediate Similarity NPC122057
0.7963 Intermediate Similarity NPC115257
0.7963 Intermediate Similarity NPC161816
0.7963 Intermediate Similarity NPC281624
0.7946 Intermediate Similarity NPC476714
0.7944 Intermediate Similarity NPC112895
0.7944 Intermediate Similarity NPC218123
0.7944 Intermediate Similarity NPC37628
0.7944 Intermediate Similarity NPC231278
0.7941 Intermediate Similarity NPC473963
0.7941 Intermediate Similarity NPC136781
0.7941 Intermediate Similarity NPC111348
0.7928 Intermediate Similarity NPC476710
0.7928 Intermediate Similarity NPC476711
0.7925 Intermediate Similarity NPC474101
0.7925 Intermediate Similarity NPC200957
0.7925 Intermediate Similarity NPC138908
0.7905 Intermediate Similarity NPC156681
0.7895 Intermediate Similarity NPC102822
0.7895 Intermediate Similarity NPC477046
0.7885 Intermediate Similarity NPC475958
0.7879 Intermediate Similarity NPC153853
0.787 Intermediate Similarity NPC204652
0.787 Intermediate Similarity NPC475191
0.787 Intermediate Similarity NPC16657
0.7857 Intermediate Similarity NPC287343
0.7857 Intermediate Similarity NPC474654
0.7857 Intermediate Similarity NPC176513
0.7857 Intermediate Similarity NPC122033
0.7857 Intermediate Similarity NPC470854
0.7857 Intermediate Similarity NPC470775
0.7857 Intermediate Similarity NPC97908
0.785 Intermediate Similarity NPC284732
0.785 Intermediate Similarity NPC78966
0.7843 Intermediate Similarity NPC93245
0.7835 Intermediate Similarity NPC235196
0.7835 Intermediate Similarity NPC228593
0.783 Intermediate Similarity NPC301787
0.781 Intermediate Similarity NPC474709
0.7807 Intermediate Similarity NPC317635
0.7807 Intermediate Similarity NPC329008
0.78 Intermediate Similarity NPC312805
0.7798 Intermediate Similarity NPC474567
0.7798 Intermediate Similarity NPC100908
0.7778 Intermediate Similarity NPC161560
0.7778 Intermediate Similarity NPC194642
0.7778 Intermediate Similarity NPC291875
0.7778 Intermediate Similarity NPC153587
0.7767 Intermediate Similarity NPC474921
0.7767 Intermediate Similarity NPC111187
0.7767 Intermediate Similarity NPC253586
0.7767 Intermediate Similarity NPC190080
0.7757 Intermediate Similarity NPC16313
0.7757 Intermediate Similarity NPC9303
0.7757 Intermediate Similarity NPC470587
0.7757 Intermediate Similarity NPC222833
0.7757 Intermediate Similarity NPC472655
0.7748 Intermediate Similarity NPC471252
0.7745 Intermediate Similarity NPC157686
0.7745 Intermediate Similarity NPC259042
0.7736 Intermediate Similarity NPC122811
0.7736 Intermediate Similarity NPC277074
0.7736 Intermediate Similarity NPC474166
0.7736 Intermediate Similarity NPC225238
0.7736 Intermediate Similarity NPC19239
0.7736 Intermediate Similarity NPC209298
0.7727 Intermediate Similarity NPC94650
0.7723 Intermediate Similarity NPC147272
0.7708 Intermediate Similarity NPC239308
0.7706 Intermediate Similarity NPC218853
0.7706 Intermediate Similarity NPC274827
0.7706 Intermediate Similarity NPC131903
0.7699 Intermediate Similarity NPC53396
0.7699 Intermediate Similarity NPC58662
0.7699 Intermediate Similarity NPC98249
0.7699 Intermediate Similarity NPC469684
0.7685 Intermediate Similarity NPC474421
0.7685 Intermediate Similarity NPC326994
0.7685 Intermediate Similarity NPC293512
0.7685 Intermediate Similarity NPC324327
0.7685 Intermediate Similarity NPC194620
0.7685 Intermediate Similarity NPC72813
0.7679 Intermediate Similarity NPC117712
0.7679 Intermediate Similarity NPC472400
0.7677 Intermediate Similarity NPC92370
0.7677 Intermediate Similarity NPC476379
0.7677 Intermediate Similarity NPC75443
0.7677 Intermediate Similarity NPC471221
0.7677 Intermediate Similarity NPC470260
0.767 Intermediate Similarity NPC284518
0.7664 Intermediate Similarity NPC65523
0.7664 Intermediate Similarity NPC475036
0.7658 Intermediate Similarity NPC474927
0.7658 Intermediate Similarity NPC473397
0.7647 Intermediate Similarity NPC148000
0.7647 Intermediate Similarity NPC225474
0.7647 Intermediate Similarity NPC469596
0.7642 Intermediate Similarity NPC275990
0.7642 Intermediate Similarity NPC164551
0.7636 Intermediate Similarity NPC472215
0.7636 Intermediate Similarity NPC472214
0.7636 Intermediate Similarity NPC320383
0.7636 Intermediate Similarity NPC85391
0.7636 Intermediate Similarity NPC137104
0.7636 Intermediate Similarity NPC474786
0.7632 Intermediate Similarity NPC470776
0.7632 Intermediate Similarity NPC188667
0.7632 Intermediate Similarity NPC204552
0.7632 Intermediate Similarity NPC284707
0.7632 Intermediate Similarity NPC17772
0.7629 Intermediate Similarity NPC97505
0.7624 Intermediate Similarity NPC165180
0.7619 Intermediate Similarity NPC108371
0.7615 Intermediate Similarity NPC55972
0.7615 Intermediate Similarity NPC327286
0.7615 Intermediate Similarity NPC472439
0.7615 Intermediate Similarity NPC169888
0.7615 Intermediate Similarity NPC474664
0.7615 Intermediate Similarity NPC233379
0.7615 Intermediate Similarity NPC14862
0.7615 Intermediate Similarity NPC289702
0.7615 Intermediate Similarity NPC208461
0.7615 Intermediate Similarity NPC469916
0.7611 Intermediate Similarity NPC179626
0.7611 Intermediate Similarity NPC207217
0.7611 Intermediate Similarity NPC40632
0.7611 Intermediate Similarity NPC96312
0.7611 Intermediate Similarity NPC270478
0.7611 Intermediate Similarity NPC474734
0.7611 Intermediate Similarity NPC477509
0.7611 Intermediate Similarity NPC251236
0.7611 Intermediate Similarity NPC328374
0.7603 Intermediate Similarity NPC470185
0.76 Intermediate Similarity NPC471342
0.76 Intermediate Similarity NPC469866
0.7596 Intermediate Similarity NPC472998
0.7593 Intermediate Similarity NPC475802
0.7593 Intermediate Similarity NPC477877
0.7589 Intermediate Similarity NPC7921
0.7589 Intermediate Similarity NPC208998
0.7589 Intermediate Similarity NPC472757
0.7589 Intermediate Similarity NPC49451

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC98225 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
0.7615 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7477 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7387 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD1700 Approved
0.7207 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7064 Intermediate Similarity NPD5344 Discontinued
0.7037 Intermediate Similarity NPD4225 Approved
0.7 Intermediate Similarity NPD6921 Approved
0.6952 Remote Similarity NPD8034 Phase 2
0.6952 Remote Similarity NPD8035 Phase 2
0.6949 Remote Similarity NPD7115 Discovery
0.693 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6857 Remote Similarity NPD6698 Approved
0.6857 Remote Similarity NPD46 Approved
0.6838 Remote Similarity NPD8133 Approved
0.6818 Remote Similarity NPD6648 Approved
0.6814 Remote Similarity NPD6008 Approved
0.6807 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6777 Remote Similarity NPD6319 Approved
0.6754 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6729 Remote Similarity NPD6399 Phase 3
0.6724 Remote Similarity NPD6371 Approved
0.6696 Remote Similarity NPD6686 Approved
0.6667 Remote Similarity NPD5282 Discontinued
0.6636 Remote Similarity NPD7983 Approved
0.6614 Remote Similarity NPD7319 Approved
0.6613 Remote Similarity NPD8328 Phase 3
0.656 Remote Similarity NPD7492 Approved
0.6542 Remote Similarity NPD3168 Discontinued
0.6538 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6508 Remote Similarity NPD6616 Approved
0.6504 Remote Similarity NPD6059 Approved
0.6504 Remote Similarity NPD6054 Approved
0.6496 Remote Similarity NPD6373 Approved
0.6496 Remote Similarity NPD6372 Approved
0.6486 Remote Similarity NPD7902 Approved
0.6481 Remote Similarity NPD6411 Approved
0.6471 Remote Similarity NPD8297 Approved
0.6457 Remote Similarity NPD7078 Approved
0.6457 Remote Similarity NPD8293 Discontinued
0.6452 Remote Similarity NPD8515 Approved
0.6452 Remote Similarity NPD8513 Phase 3
0.6452 Remote Similarity NPD8516 Approved
0.6452 Remote Similarity NPD8517 Approved
0.6429 Remote Similarity NPD7638 Approved
0.6423 Remote Similarity NPD7516 Approved
0.6422 Remote Similarity NPD5779 Approved
0.6422 Remote Similarity NPD5778 Approved
0.6417 Remote Similarity NPD4632 Approved
0.6406 Remote Similarity NPD7736 Approved
0.64 Remote Similarity NPD6370 Approved
0.6387 Remote Similarity NPD6650 Approved
0.6387 Remote Similarity NPD6649 Approved
0.6381 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6379 Remote Similarity NPD7128 Approved
0.6379 Remote Similarity NPD5739 Approved
0.6379 Remote Similarity NPD6402 Approved
0.6379 Remote Similarity NPD6675 Approved
0.6378 Remote Similarity NPD7507 Approved
0.6372 Remote Similarity NPD7639 Approved
0.6372 Remote Similarity NPD7640 Approved
0.6364 Remote Similarity NPD7748 Approved
0.6341 Remote Similarity NPD7327 Approved
0.6341 Remote Similarity NPD7328 Approved
0.633 Remote Similarity NPD7637 Suspended
0.6325 Remote Similarity NPD6412 Phase 2
0.632 Remote Similarity NPD6015 Approved
0.632 Remote Similarity NPD6016 Approved
0.6296 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6101 Approved
0.6289 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6271 Remote Similarity NPD7320 Approved
0.6271 Remote Similarity NPD6899 Approved
0.6271 Remote Similarity NPD6881 Approved
0.627 Remote Similarity NPD5988 Approved
0.6262 Remote Similarity NPD7524 Approved
0.6261 Remote Similarity NPD3653 Clinical (unspecified phase)
0.625 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6239 Remote Similarity NPD7838 Discovery
0.622 Remote Similarity NPD7604 Phase 2
0.6216 Remote Similarity NPD7900 Approved
0.6216 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6202 Remote Similarity NPD8074 Phase 3
0.6198 Remote Similarity NPD6882 Approved
0.6186 Remote Similarity NPD5697 Approved
0.6186 Remote Similarity NPD5701 Approved
0.6182 Remote Similarity NPD7515 Phase 2
0.6176 Remote Similarity NPD6118 Approved
0.6176 Remote Similarity NPD6114 Approved
0.6176 Remote Similarity NPD6697 Approved
0.6176 Remote Similarity NPD6115 Approved
0.6167 Remote Similarity NPD7290 Approved
0.6167 Remote Similarity NPD4634 Approved
0.6167 Remote Similarity NPD7102 Approved
0.6167 Remote Similarity NPD6883 Approved
0.6161 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6161 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6154 Remote Similarity NPD5369 Approved
0.6147 Remote Similarity NPD1695 Approved
0.6129 Remote Similarity NPD6009 Approved
0.6116 Remote Similarity NPD6847 Approved
0.6116 Remote Similarity NPD6869 Approved
0.6116 Remote Similarity NPD6617 Approved
0.6116 Remote Similarity NPD8130 Phase 1
0.6102 Remote Similarity NPD5357 Phase 1
0.6083 Remote Similarity NPD6012 Approved
0.6083 Remote Similarity NPD6014 Approved
0.6083 Remote Similarity NPD6013 Approved
0.6078 Remote Similarity NPD6116 Phase 1
0.6063 Remote Similarity NPD8033 Approved
0.6063 Remote Similarity NPD8378 Approved
0.6063 Remote Similarity NPD8296 Approved
0.6063 Remote Similarity NPD8380 Approved
0.6063 Remote Similarity NPD8335 Approved
0.6063 Remote Similarity NPD5983 Phase 2
0.6063 Remote Similarity NPD8379 Approved
0.6053 Remote Similarity NPD6083 Phase 2
0.6053 Remote Similarity NPD6084 Phase 2
0.6031 Remote Similarity NPD6033 Approved
0.6019 Remote Similarity NPD3618 Phase 1
0.6018 Remote Similarity NPD5695 Phase 3
0.6 Remote Similarity NPD5696 Approved
0.6 Remote Similarity NPD6011 Approved
0.6 Remote Similarity NPD6336 Discontinued
0.5984 Remote Similarity NPD8377 Approved
0.5984 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5984 Remote Similarity NPD8294 Approved
0.5983 Remote Similarity NPD7632 Discontinued
0.5981 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5981 Remote Similarity NPD4786 Approved
0.598 Remote Similarity NPD6117 Approved
0.5943 Remote Similarity NPD3667 Approved
0.5918 Remote Similarity NPD229 Approved
0.5913 Remote Similarity NPD4755 Approved
0.5888 Remote Similarity NPD3669 Approved
0.5888 Remote Similarity NPD6695 Phase 3
0.5888 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5882 Remote Similarity NPD8170 Clinical (unspecified phase)
0.5872 Remote Similarity NPD7334 Approved
0.5872 Remote Similarity NPD6684 Approved
0.5872 Remote Similarity NPD7146 Approved
0.5872 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5872 Remote Similarity NPD7521 Approved
0.5872 Remote Similarity NPD6409 Approved
0.5872 Remote Similarity NPD5330 Approved
0.5856 Remote Similarity NPD5328 Approved
0.5846 Remote Similarity NPD6067 Discontinued
0.5841 Remote Similarity NPD4202 Approved
0.5826 Remote Similarity NPD7839 Suspended
0.5818 Remote Similarity NPD4250 Approved
0.5818 Remote Similarity NPD4251 Approved
0.5814 Remote Similarity NPD7503 Approved
0.5812 Remote Similarity NPD5285 Approved
0.5812 Remote Similarity NPD4700 Approved
0.5812 Remote Similarity NPD5286 Approved
0.5812 Remote Similarity NPD4696 Approved
0.5806 Remote Similarity NPD6053 Discontinued
0.5804 Remote Similarity NPD5785 Approved
0.5794 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5794 Remote Similarity NPD6274 Approved
0.5794 Remote Similarity NPD4269 Approved
0.5794 Remote Similarity NPD4270 Approved
0.5794 Remote Similarity NPD6435 Approved
0.5789 Remote Similarity NPD6001 Approved
0.5784 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5781 Remote Similarity NPD7100 Approved
0.5781 Remote Similarity NPD7101 Approved
0.578 Remote Similarity NPD1694 Approved
0.5766 Remote Similarity NPD6672 Approved
0.5766 Remote Similarity NPD5737 Approved
0.5766 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5766 Remote Similarity NPD6903 Approved
0.5758 Remote Similarity NPD8273 Phase 1
0.5755 Remote Similarity NPD7525 Registered
0.5752 Remote Similarity NPD5281 Approved
0.5752 Remote Similarity NPD6079 Approved
0.5752 Remote Similarity NPD5284 Approved
0.575 Remote Similarity NPD4056 Clinical (unspecified phase)
0.575 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5748 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5741 Remote Similarity NPD7154 Phase 3
0.5741 Remote Similarity NPD4788 Approved
0.5727 Remote Similarity NPD4249 Approved
0.5727 Remote Similarity NPD5786 Approved
0.5726 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4633 Approved
0.5714 Remote Similarity NPD4802 Phase 2
0.5714 Remote Similarity NPD5225 Approved
0.5714 Remote Similarity NPD5224 Approved
0.5714 Remote Similarity NPD5226 Approved
0.5714 Remote Similarity NPD5211 Phase 2
0.5714 Remote Similarity NPD4238 Approved
0.5703 Remote Similarity NPD6335 Approved
0.5702 Remote Similarity NPD4768 Approved
0.5702 Remote Similarity NPD4767 Approved
0.5701 Remote Similarity NPD1779 Approved
0.5701 Remote Similarity NPD1780 Approved
0.5692 Remote Similarity NPD6908 Approved
0.5692 Remote Similarity NPD6909 Approved
0.5692 Remote Similarity NPD6291 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   56643513
ChEMBL   CHEMBL1923138
ZINC  

Physicochemical Properties

Molecular Weight:  608.28
ALogP:  -0.6493
MLogP:  3.55
XLogP:  2.566
# Rotatable Bonds:  18
Polar Surface Area:  164.26
# H-Bond Aceptor:  12
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  43

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