Natural Product: NPC327093

Natural Product ID:  NPC327093
Common Name:   n.a.
IUPAC Name:  
Synonyms:   Rel-Biexcisusin A
Molecular Formula:   C48H70O16
Standard InCHIKey:  XZEKVUGXYUJKNA-VMAKWLQMSA-N
Standard InCHI:  InChI=1S/C48H70O16/c1-21(49)61-30-14-26-18-46(20-28(54)35-41(5,6)32(62-22(2)50)15-31(56)43(35,9)38(30)46)40(58)48(26,60)12-11-47(59)25-13-27(53)37-44(10)34(64-24(4)52)16-33(63-23(3)51)42(7,8)36(44)29(55)19-45(37,17-25)39(47)57/h25-38,53-56,59-60H,11-20H2,1-10H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,43+,44+,45-,46-,47-,48-/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1C[C@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](O)C[C@@H](C([C@H]1[C@H](C3)O)(C)C)OC(=O)C)C(=O)[C@]2(O)CC[C@]1(O)[C@H]2C[C@@H]([C@@H]3[C@](C1=O)(C2)C[C@H](O)[C@H]1[C@@]3(C)[C@@H](OC(=O)C)C[C@@H](C1(C)C)OC(=O)C)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
NPO26913 Isodon excisus Species Lamiaceae Eukaryota Aerial parts PMID[22066578]

  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 > 50000 nM 22066578

  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 NPC327093 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
0.9307 High Similarity NPC316930
0.9216 High Similarity NPC320475
0.9216 High Similarity NPC321661
0.8586 High Similarity NPC62407
0.8586 High Similarity NPC287354
0.8545 High Similarity NPC324253
0.8519 High Similarity NPC97002
0.8384 Intermediate Similarity NPC476189
0.8288 Intermediate Similarity NPC179429
0.8286 Intermediate Similarity NPC88469
0.8218 Intermediate Similarity NPC305808
0.8182 Intermediate Similarity NPC77756
0.8165 Intermediate Similarity NPC469824
0.8155 Intermediate Similarity NPC472144
0.8148 Intermediate Similarity NPC228190
0.8148 Intermediate Similarity NPC236753
0.8137 Intermediate Similarity NPC163685
0.8137 Intermediate Similarity NPC235109
0.8137 Intermediate Similarity NPC116683
0.8137 Intermediate Similarity NPC476728
0.8131 Intermediate Similarity NPC203974
0.8119 Intermediate Similarity NPC470424
0.8113 Intermediate Similarity NPC47281
0.81 Intermediate Similarity NPC52756
0.8091 Intermediate Similarity NPC477489
0.8081 Intermediate Similarity NPC61688
0.8058 Intermediate Similarity NPC472145
0.8041 Intermediate Similarity NPC477445
0.8039 Intermediate Similarity NPC470031
0.8039 Intermediate Similarity NPC82633
0.8037 Intermediate Similarity NPC28791
0.8037 Intermediate Similarity NPC50535
0.8037 Intermediate Similarity NPC306776
0.8021 Intermediate Similarity NPC327451
0.802 Intermediate Similarity NPC161035
0.8 Intermediate Similarity NPC473062
0.8 Intermediate Similarity NPC477172
0.7982 Intermediate Similarity NPC227879
0.7982 Intermediate Similarity NPC208333
0.7963 Intermediate Similarity NPC86852
0.7963 Intermediate Similarity NPC251824
0.7959 Intermediate Similarity NPC476727
0.7959 Intermediate Similarity NPC472272
0.7959 Intermediate Similarity NPC83242
0.7959 Intermediate Similarity NPC476726
0.7946 Intermediate Similarity NPC470115
0.7946 Intermediate Similarity NPC470116
0.7941 Intermediate Similarity NPC206878
0.7941 Intermediate Similarity NPC477495
0.7938 Intermediate Similarity NPC473299
0.7928 Intermediate Similarity NPC477492
0.7925 Intermediate Similarity NPC244969
0.7925 Intermediate Similarity NPC213528
0.7925 Intermediate Similarity NPC470172
0.7917 Intermediate Similarity NPC61107
0.7917 Intermediate Similarity NPC289486
0.79 Intermediate Similarity NPC477440
0.79 Intermediate Similarity NPC67653
0.79 Intermediate Similarity NPC471459
0.79 Intermediate Similarity NPC477443
0.789 Intermediate Similarity NPC475319
0.789 Intermediate Similarity NPC202898
0.789 Intermediate Similarity NPC469826
0.789 Intermediate Similarity NPC472079
0.789 Intermediate Similarity NPC92890
0.7885 Intermediate Similarity NPC471241
0.7876 Intermediate Similarity NPC475490
0.787 Intermediate Similarity NPC215408
0.787 Intermediate Similarity NPC166079
0.7857 Intermediate Similarity NPC473350
0.785 Intermediate Similarity NPC471253
0.785 Intermediate Similarity NPC473406
0.785 Intermediate Similarity NPC34562
0.783 Intermediate Similarity NPC121218
0.783 Intermediate Similarity NPC253886
0.7822 Intermediate Similarity NPC477442
0.7822 Intermediate Similarity NPC472146
0.7822 Intermediate Similarity NPC475211
0.7822 Intermediate Similarity NPC476296
0.7822 Intermediate Similarity NPC185529
0.7822 Intermediate Similarity NPC477433
0.7822 Intermediate Similarity NPC470114
0.7822 Intermediate Similarity NPC88337
0.7822 Intermediate Similarity NPC477444
0.7818 Intermediate Similarity NPC233433
0.7818 Intermediate Similarity NPC94086
0.7818 Intermediate Similarity NPC92297
0.7818 Intermediate Similarity NPC473817
0.7818 Intermediate Similarity NPC273002
0.7818 Intermediate Similarity NPC220836
0.7812 Intermediate Similarity NPC73515
0.7812 Intermediate Similarity NPC476071
0.781 Intermediate Similarity NPC476294
0.781 Intermediate Similarity NPC253995
0.78 Intermediate Similarity NPC477614
0.78 Intermediate Similarity NPC236459
0.78 Intermediate Similarity NPC226491
0.7778 Intermediate Similarity NPC248216
0.7778 Intermediate Similarity NPC65858
0.7778 Intermediate Similarity NPC100078
0.7778 Intermediate Similarity NPC29705
0.7767 Intermediate Similarity NPC470423
0.7757 Intermediate Similarity NPC310031
0.7757 Intermediate Similarity NPC170615
0.7757 Intermediate Similarity NPC80191
0.7757 Intermediate Similarity NPC471254
0.7755 Intermediate Similarity NPC473336
0.7755 Intermediate Similarity NPC105895
0.7755 Intermediate Similarity NPC471044
0.7755 Intermediate Similarity NPC219535
0.7755 Intermediate Similarity NPC50438
0.7755 Intermediate Similarity NPC237938
0.7748 Intermediate Similarity NPC470622
0.7736 Intermediate Similarity NPC20028
0.7727 Intermediate Similarity NPC94529
0.7723 Intermediate Similarity NPC200580
0.7714 Intermediate Similarity NPC472273
0.7712 Intermediate Similarity NPC135038
0.7712 Intermediate Similarity NPC43252
0.7708 Intermediate Similarity NPC261616
0.7706 Intermediate Similarity NPC196528
0.7706 Intermediate Similarity NPC295366
0.77 Intermediate Similarity NPC470920
0.7685 Intermediate Similarity NPC225238
0.7679 Intermediate Similarity NPC470281
0.7677 Intermediate Similarity NPC266651
0.7677 Intermediate Similarity NPC62572
0.767 Intermediate Similarity NPC472148
0.767 Intermediate Similarity NPC472147
0.7664 Intermediate Similarity NPC259654
0.7664 Intermediate Similarity NPC178853
0.7664 Intermediate Similarity NPC475574
0.7664 Intermediate Similarity NPC298266
0.7658 Intermediate Similarity NPC469825
0.7647 Intermediate Similarity NPC169818
0.7642 Intermediate Similarity NPC38296
0.7642 Intermediate Similarity NPC38471
0.7642 Intermediate Similarity NPC20479
0.7642 Intermediate Similarity NPC98837
0.7642 Intermediate Similarity NPC162459
0.7642 Intermediate Similarity NPC28864
0.7636 Intermediate Similarity NPC176949
0.7636 Intermediate Similarity NPC201908
0.7636 Intermediate Similarity NPC126753
0.7632 Intermediate Similarity NPC79193
0.7629 Intermediate Similarity NPC280781
0.7629 Intermediate Similarity NPC58631
0.7629 Intermediate Similarity NPC48756
0.7624 Intermediate Similarity NPC131104
0.7624 Intermediate Similarity NPC191221
0.7624 Intermediate Similarity NPC3032
0.7624 Intermediate Similarity NPC473319
0.7619 Intermediate Similarity NPC193785
0.7615 Intermediate Similarity NPC469827
0.7611 Intermediate Similarity NPC280782
0.7604 Intermediate Similarity NPC220379
0.7604 Intermediate Similarity NPC476176
0.7604 Intermediate Similarity NPC201276
0.7604 Intermediate Similarity NPC320144
0.7604 Intermediate Similarity NPC80891
0.76 Intermediate Similarity NPC80700
0.76 Intermediate Similarity NPC302111
0.76 Intermediate Similarity NPC155531
0.76 Intermediate Similarity NPC215968
0.76 Intermediate Similarity NPC92139
0.76 Intermediate Similarity NPC477283
0.7593 Intermediate Similarity NPC275990
0.7583 Intermediate Similarity NPC273962
0.7576 Intermediate Similarity NPC25037
0.7576 Intermediate Similarity NPC474996
0.7576 Intermediate Similarity NPC34984
0.7576 Intermediate Similarity NPC477434
0.7573 Intermediate Similarity NPC473066
0.7573 Intermediate Similarity NPC474065
0.7573 Intermediate Similarity NPC475878
0.757 Intermediate Similarity NPC41843
0.757 Intermediate Similarity NPC108371
0.757 Intermediate Similarity NPC293866
0.7568 Intermediate Similarity NPC211224
0.7563 Intermediate Similarity NPC267822
0.7551 Intermediate Similarity NPC30583
0.7551 Intermediate Similarity NPC328007
0.7551 Intermediate Similarity NPC268040
0.7551 Intermediate Similarity NPC317066
0.7549 Intermediate Similarity NPC24705
0.7549 Intermediate Similarity NPC56962
0.7545 Intermediate Similarity NPC37600
0.7545 Intermediate Similarity NPC231530
0.7545 Intermediate Similarity NPC278628
0.7526 Intermediate Similarity NPC474714
0.7525 Intermediate Similarity NPC5943
0.7525 Intermediate Similarity NPC239938
0.7525 Intermediate Similarity NPC263802
0.7524 Intermediate Similarity NPC215570
0.7523 Intermediate Similarity NPC469985
0.7523 Intermediate Similarity NPC107385
0.75 Intermediate Similarity NPC472608
0.75 Intermediate Similarity NPC31031
0.75 Intermediate Similarity NPC471045
0.75 Intermediate Similarity NPC243594

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC327093 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
0.7778 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD6114 Approved
0.75 Intermediate Similarity NPD6115 Approved
0.75 Intermediate Similarity NPD6118 Approved
0.75 Intermediate Similarity NPD6697 Approved
0.7411 Intermediate Similarity NPD7320 Approved
0.7396 Intermediate Similarity NPD6116 Phase 1
0.7345 Intermediate Similarity NPD6372 Approved
0.7345 Intermediate Similarity NPD6373 Approved
0.7339 Intermediate Similarity NPD1700 Approved
0.7292 Intermediate Similarity NPD6117 Approved
0.7238 Intermediate Similarity NPD8035 Phase 2
0.7238 Intermediate Similarity NPD8034 Phase 2
0.7232 Intermediate Similarity NPD5739 Approved
0.7232 Intermediate Similarity NPD6402 Approved
0.7232 Intermediate Similarity NPD7128 Approved
0.7232 Intermediate Similarity NPD6675 Approved
0.7217 Intermediate Similarity NPD6649 Approved
0.7217 Intermediate Similarity NPD6650 Approved
0.7188 Intermediate Similarity NPD3703 Phase 2
0.7155 Intermediate Similarity NPD8297 Approved
0.7105 Intermediate Similarity NPD6881 Approved
0.7105 Intermediate Similarity NPD6899 Approved
0.7083 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7069 Intermediate Similarity NPD8130 Phase 1
0.704 Intermediate Similarity NPD7736 Approved
0.7018 Intermediate Similarity NPD5701 Approved
0.7018 Intermediate Similarity NPD5697 Approved
0.701 Intermediate Similarity NPD3702 Approved
0.7009 Intermediate Similarity NPD6882 Approved
0.6983 Remote Similarity NPD6883 Approved
0.6983 Remote Similarity NPD7102 Approved
0.6983 Remote Similarity NPD7290 Approved
0.6957 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6949 Remote Similarity NPD8133 Approved
0.6923 Remote Similarity NPD6617 Approved
0.6923 Remote Similarity NPD6847 Approved
0.6923 Remote Similarity NPD6869 Approved
0.6917 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6897 Remote Similarity NPD6012 Approved
0.6897 Remote Similarity NPD6013 Approved
0.6897 Remote Similarity NPD6014 Approved
0.6885 Remote Similarity NPD6319 Approved
0.6875 Remote Similarity NPD5777 Approved
0.6875 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6875 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6855 Remote Similarity NPD8328 Phase 3
0.6852 Remote Similarity NPD8171 Discontinued
0.6832 Remote Similarity NPD6928 Phase 2
0.6827 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6825 Remote Similarity NPD8293 Discontinued
0.6825 Remote Similarity NPD7078 Approved
0.681 Remote Similarity NPD6011 Approved
0.6807 Remote Similarity NPD4632 Approved
0.68 Remote Similarity NPD7492 Approved
0.6783 Remote Similarity NPD6008 Approved
0.678 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6771 Remote Similarity NPD4244 Approved
0.6771 Remote Similarity NPD4245 Approved
0.6771 Remote Similarity NPD4789 Approved
0.6757 Remote Similarity NPD4755 Approved
0.6748 Remote Similarity NPD6059 Approved
0.6748 Remote Similarity NPD6054 Approved
0.6746 Remote Similarity NPD6616 Approved
0.6746 Remote Similarity NPD7507 Approved
0.6719 Remote Similarity NPD7319 Approved
0.6667 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3698 Phase 2
0.6667 Remote Similarity NPD3699 Clinical (unspecified phase)
0.664 Remote Similarity NPD6370 Approved
0.6639 Remote Similarity NPD6009 Approved
0.6637 Remote Similarity NPD4696 Approved
0.6637 Remote Similarity NPD5286 Approved
0.6637 Remote Similarity NPD4700 Approved
0.6637 Remote Similarity NPD5285 Approved
0.661 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6607 Remote Similarity NPD6084 Phase 2
0.6607 Remote Similarity NPD7902 Approved
0.6607 Remote Similarity NPD6083 Phase 2
0.6587 Remote Similarity NPD7604 Phase 2
0.6562 Remote Similarity NPD5360 Phase 3
0.6562 Remote Similarity NPD5361 Clinical (unspecified phase)
0.656 Remote Similarity NPD6016 Approved
0.656 Remote Similarity NPD5983 Phase 2
0.656 Remote Similarity NPD6015 Approved
0.6557 Remote Similarity NPD6274 Approved
0.6532 Remote Similarity NPD7101 Approved
0.6532 Remote Similarity NPD7100 Approved
0.6531 Remote Similarity NPD6081 Approved
0.6522 Remote Similarity NPD5224 Approved
0.6522 Remote Similarity NPD5225 Approved
0.6522 Remote Similarity NPD4633 Approved
0.6522 Remote Similarity NPD5226 Approved
0.6522 Remote Similarity NPD5211 Phase 2
0.6508 Remote Similarity NPD5988 Approved
0.6496 Remote Similarity NPD4767 Approved
0.6496 Remote Similarity NPD4768 Approved
0.6486 Remote Similarity NPD7748 Approved
0.6484 Remote Similarity NPD6336 Discontinued
0.6466 Remote Similarity NPD5175 Approved
0.6466 Remote Similarity NPD5174 Approved
0.6452 Remote Similarity NPD6335 Approved
0.6435 Remote Similarity NPD5223 Approved
0.6429 Remote Similarity NPD6908 Approved
0.6429 Remote Similarity NPD8378 Approved
0.6429 Remote Similarity NPD8296 Approved
0.6429 Remote Similarity NPD8380 Approved
0.6429 Remote Similarity NPD6921 Approved
0.6429 Remote Similarity NPD8335 Approved
0.6429 Remote Similarity NPD8379 Approved
0.6429 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6429 Remote Similarity NPD6909 Approved
0.6417 Remote Similarity NPD4634 Approved
0.641 Remote Similarity NPD4056 Clinical (unspecified phase)
0.641 Remote Similarity NPD5141 Approved
0.641 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6404 Remote Similarity NPD5696 Approved
0.6404 Remote Similarity NPD7638 Approved
0.6396 Remote Similarity NPD6399 Phase 3
0.6387 Remote Similarity NPD4730 Approved
0.6387 Remote Similarity NPD4729 Approved
0.6371 Remote Similarity NPD6317 Approved
0.6354 Remote Similarity NPD4224 Phase 2
0.6349 Remote Similarity NPD8377 Approved
0.6349 Remote Similarity NPD8294 Approved
0.6348 Remote Similarity NPD7639 Approved
0.6348 Remote Similarity NPD8418 Phase 2
0.6348 Remote Similarity NPD7640 Approved
0.6339 Remote Similarity NPD7900 Approved
0.6339 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6327 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6325 Remote Similarity NPD4754 Approved
0.632 Remote Similarity NPD7328 Approved
0.632 Remote Similarity NPD6313 Approved
0.632 Remote Similarity NPD7327 Approved
0.632 Remote Similarity NPD6314 Approved
0.6306 Remote Similarity NPD7515 Phase 2
0.6299 Remote Similarity NPD8033 Approved
0.6283 Remote Similarity NPD5695 Phase 3
0.6281 Remote Similarity NPD5247 Approved
0.6281 Remote Similarity NPD5251 Approved
0.6281 Remote Similarity NPD5250 Approved
0.6281 Remote Similarity NPD5249 Phase 3
0.6281 Remote Similarity NPD5248 Approved
0.627 Remote Similarity NPD7516 Approved
0.626 Remote Similarity NPD6033 Approved
0.625 Remote Similarity NPD3171 Clinical (unspecified phase)
0.625 Remote Similarity NPD5128 Approved
0.6239 Remote Similarity NPD7632 Discontinued
0.6228 Remote Similarity NPD4697 Phase 3
0.62 Remote Similarity NPD4758 Discontinued
0.6179 Remote Similarity NPD6053 Discontinued
0.6168 Remote Similarity NPD4788 Approved
0.6167 Remote Similarity NPD6412 Phase 2
0.616 Remote Similarity NPD6940 Discontinued
0.6154 Remote Similarity NPD5364 Discontinued
0.6154 Remote Similarity NPD3671 Phase 1
0.6148 Remote Similarity NPD5955 Clinical (unspecified phase)
0.614 Remote Similarity NPD6356 Clinical (unspecified phase)
0.614 Remote Similarity NPD7991 Discontinued
0.6126 Remote Similarity NPD4753 Phase 2
0.6126 Remote Similarity NPD5328 Approved
0.6106 Remote Similarity NPD4202 Approved
0.61 Remote Similarity NPD4787 Phase 1
0.6098 Remote Similarity NPD5216 Approved
0.6098 Remote Similarity NPD5217 Approved
0.6098 Remote Similarity NPD5215 Approved
0.6087 Remote Similarity NPD5222 Approved
0.6087 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6087 Remote Similarity NPD5221 Approved
0.6066 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6036 Remote Similarity NPD6903 Approved
0.6036 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6034 Remote Similarity NPD5173 Approved
0.6032 Remote Similarity NPD6868 Approved
0.6018 Remote Similarity NPD6079 Approved
0.6016 Remote Similarity NPD5169 Approved
0.6016 Remote Similarity NPD5135 Approved
0.6016 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6 Remote Similarity NPD4802 Phase 2
0.6 Remote Similarity NPD4238 Approved
0.6 Remote Similarity NPD6098 Approved
0.6 Remote Similarity NPD5210 Approved
0.6 Remote Similarity NPD4629 Approved
0.5984 Remote Similarity NPD7115 Discovery
0.5982 Remote Similarity NPD6080 Approved
0.5982 Remote Similarity NPD6904 Approved
0.5982 Remote Similarity NPD6673 Approved
0.5968 Remote Similarity NPD5127 Approved
0.5902 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5893 Remote Similarity NPD6672 Approved
0.5893 Remote Similarity NPD5737 Approved
0.5873 Remote Similarity NPD8298 Phase 2
0.5872 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5872 Remote Similarity NPD3669 Approved
0.5857 Remote Similarity NPD6333 Approved
0.5857 Remote Similarity NPD6334 Approved
0.5856 Remote Similarity NPD5330 Approved
0.5856 Remote Similarity NPD7146 Approved
0.5856 Remote Similarity NPD3618 Phase 1

Structure

External Identifiers

PubChem CID   57393032
ChEMBL   CHEMBL1941084
ZINC  

Physicochemical Properties

Molecular Weight:  902.47
ALogP:  -2.8762
MLogP:  4.98
XLogP:  1.71
# Rotatable Bonds:  27
Polar Surface Area:  260.72
# H-Bond Aceptor:  16
# H-Bond Donor:  6
# Rings:  8
# Heavy Atoms:  64

Download Data

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