Natural Product: NPC273290

Natural Product ID:  NPC273290
Common Name:   Agigenin
IUPAC Name:  
Synonyms:   Agigenin
Molecular Formula:   C27H44O5
Standard InCHIKey:  FYRLHXNMINIDCB-LEGLVIAUSA-N
Standard InCHI:  InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1
Canonical SMILES:  C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@@H](O)[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)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
NPO33365 allium porrum Species Amaryllidaceae Eukaryota PMID[9358643]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3470 Cell Line WEHI-164 Mus musculus IC50 = 210 ug/ml 23734721
NPT168 Cell Line P388 Mus musculus IC50 = 609 ug/ml 23734721
NPT168 Cell Line P388 Mus musculus IC50 = 471 ug/ml 23734721
NPT168 Cell Line P388 Mus musculus IC50 = 354 ug/ml 23734721
NPT1886 Cell Line J774 Mus musculus IC50 = 655 ug/ml 18765691
NPT2486 Cell Line IGR-1 Homo sapiens IC50 = 264 ug/ml 18765691
NPT1886 Cell Line J774 Mus musculus IC50 = 896 ug/ml 18765691
NPT3470 Cell Line WEHI-164 Mus musculus IC50 = 836 ug/ml 18955526
NPT3470 Cell Line WEHI-164 Mus musculus IC50 = 548 ug/ml 18955526
NPT1886 Cell Line J774 Mus musculus IC50 = 321 ug/ml 10.1007/s00044-010-9360-z
NPT2486 Cell Line IGR-1 Homo sapiens IC50 = 627 ug/ml PubChem BioAssay data set

  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 NPC273290 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 NPC232044
0.9873 High Similarity NPC227260
0.962 High Similarity NPC296734
0.9375 High Similarity NPC470611
0.9367 High Similarity NPC7479
0.9367 High Similarity NPC248944
0.9367 High Similarity NPC257296
0.9294 High Similarity NPC5632
0.9294 High Similarity NPC149966
0.9176 High Similarity NPC473542
0.9167 High Similarity NPC128475
0.9157 High Similarity NPC471240
0.908 High Similarity NPC3538
0.908 High Similarity NPC113500
0.908 High Similarity NPC477224
0.9059 High Similarity NPC20822
0.9059 High Similarity NPC228059
0.9059 High Similarity NPC473472
0.9048 High Similarity NPC210658
0.9048 High Similarity NPC161928
0.8966 High Similarity NPC167644
0.8966 High Similarity NPC144790
0.8966 High Similarity NPC311246
0.8966 High Similarity NPC88962
0.8966 High Similarity NPC149400
0.8953 High Similarity NPC223143
0.8941 High Similarity NPC281004
0.8876 High Similarity NPC121453
0.8864 High Similarity NPC253268
0.8864 High Similarity NPC24960
0.8864 High Similarity NPC252253
0.8864 High Similarity NPC30687
0.8864 High Similarity NPC222731
0.8864 High Similarity NPC312678
0.8864 High Similarity NPC179859
0.8864 High Similarity NPC473774
0.8864 High Similarity NPC475436
0.8864 High Similarity NPC291547
0.8864 High Similarity NPC473851
0.8864 High Similarity NPC294686
0.8864 High Similarity NPC131693
0.8864 High Similarity NPC174024
0.8864 High Similarity NPC45959
0.8864 High Similarity NPC175
0.8851 High Similarity NPC59006
0.8851 High Similarity NPC293609
0.8837 High Similarity NPC102725
0.8837 High Similarity NPC82955
0.881 High Similarity NPC290612
0.8795 High Similarity NPC470070
0.8778 High Similarity NPC477222
0.8778 High Similarity NPC477223
0.8764 High Similarity NPC473065
0.8764 High Similarity NPC473067
0.8764 High Similarity NPC473064
0.875 High Similarity NPC182740
0.875 High Similarity NPC234352
0.875 High Similarity NPC177834
0.875 High Similarity NPC256104
0.875 High Similarity NPC141769
0.875 High Similarity NPC250393
0.875 High Similarity NPC122083
0.875 High Similarity NPC477451
0.875 High Similarity NPC476669
0.875 High Similarity NPC211845
0.875 High Similarity NPC277774
0.875 High Similarity NPC48339
0.875 High Similarity NPC297348
0.875 High Similarity NPC249204
0.875 High Similarity NPC325828
0.875 High Similarity NPC477547
0.8736 High Similarity NPC279329
0.8736 High Similarity NPC65550
0.8681 High Similarity NPC473518
0.8681 High Similarity NPC473638
0.8667 High Similarity NPC304011
0.8667 High Similarity NPC473601
0.8667 High Similarity NPC142264
0.8667 High Similarity NPC476510
0.8667 High Similarity NPC156377
0.8667 High Similarity NPC139271
0.8667 High Similarity NPC195297
0.8652 High Similarity NPC475325
0.8652 High Similarity NPC217205
0.8652 High Similarity NPC291203
0.8652 High Similarity NPC264101
0.8652 High Similarity NPC471464
0.8636 High Similarity NPC473830
0.8636 High Similarity NPC36372
0.8636 High Similarity NPC229801
0.8636 High Similarity NPC476668
0.8636 High Similarity NPC473637
0.8636 High Similarity NPC210759
0.8636 High Similarity NPC307167
0.8636 High Similarity NPC204881
0.8605 High Similarity NPC43912
0.8605 High Similarity NPC140446
0.8571 High Similarity NPC232611
0.8571 High Similarity NPC233649
0.8571 High Similarity NPC115165
0.8571 High Similarity NPC307534
0.8571 High Similarity NPC470861
0.8571 High Similarity NPC470862
0.8571 High Similarity NPC303069
0.8571 High Similarity NPC470028
0.8571 High Similarity NPC475207
0.8571 High Similarity NPC83137
0.8571 High Similarity NPC476112
0.8571 High Similarity NPC51520
0.8556 High Similarity NPC211354
0.8556 High Similarity NPC474399
0.8556 High Similarity NPC473727
0.8556 High Similarity NPC6295
0.8556 High Similarity NPC475351
0.8556 High Similarity NPC92196
0.8556 High Similarity NPC107962
0.8556 High Similarity NPC107188
0.8556 High Similarity NPC473610
0.8556 High Similarity NPC206003
0.8556 High Similarity NPC19400
0.8539 High Similarity NPC172838
0.8539 High Similarity NPC137004
0.8539 High Similarity NPC473726
0.8519 High Similarity NPC64081
0.8519 High Similarity NPC474574
0.8495 Intermediate Similarity NPC477225
0.8481 Intermediate Similarity NPC470610
0.8478 Intermediate Similarity NPC473616
0.8478 Intermediate Similarity NPC291548
0.8462 Intermediate Similarity NPC116756
0.8462 Intermediate Similarity NPC103616
0.8462 Intermediate Similarity NPC160426
0.8462 Intermediate Similarity NPC98018
0.8462 Intermediate Similarity NPC470866
0.8462 Intermediate Similarity NPC132080
0.8462 Intermediate Similarity NPC470863
0.8462 Intermediate Similarity NPC287483
0.8462 Intermediate Similarity NPC475643
0.8462 Intermediate Similarity NPC475625
0.8462 Intermediate Similarity NPC473287
0.8462 Intermediate Similarity NPC470864
0.8462 Intermediate Similarity NPC184617
0.8462 Intermediate Similarity NPC284104
0.8462 Intermediate Similarity NPC232037
0.8462 Intermediate Similarity NPC470865
0.8462 Intermediate Similarity NPC128572
0.8462 Intermediate Similarity NPC84111
0.8462 Intermediate Similarity NPC30856
0.8462 Intermediate Similarity NPC97700
0.8452 Intermediate Similarity NPC475388
0.8444 Intermediate Similarity NPC305418
0.8444 Intermediate Similarity NPC309866
0.8444 Intermediate Similarity NPC473503
0.8409 Intermediate Similarity NPC131466
0.8404 Intermediate Similarity NPC228049
0.8404 Intermediate Similarity NPC52585
0.8404 Intermediate Similarity NPC68630
0.8395 Intermediate Similarity NPC163597
0.8391 Intermediate Similarity NPC472396
0.8387 Intermediate Similarity NPC470030
0.8375 Intermediate Similarity NPC48795
0.8372 Intermediate Similarity NPC266651
0.837 Intermediate Similarity NPC274200
0.8352 Intermediate Similarity NPC469710
0.8352 Intermediate Similarity NPC305808
0.8333 Intermediate Similarity NPC161035
0.8313 Intermediate Similarity NPC477282
0.8313 Intermediate Similarity NPC81074
0.8298 Intermediate Similarity NPC108227
0.8298 Intermediate Similarity NPC472081
0.8298 Intermediate Similarity NPC476512
0.8298 Intermediate Similarity NPC475574
0.8293 Intermediate Similarity NPC128951
0.8293 Intermediate Similarity NPC133596
0.8293 Intermediate Similarity NPC105208
0.8293 Intermediate Similarity NPC302578
0.8293 Intermediate Similarity NPC477227
0.8293 Intermediate Similarity NPC11907
0.8293 Intermediate Similarity NPC192046
0.8272 Intermediate Similarity NPC270306
0.8272 Intermediate Similarity NPC91387
0.8272 Intermediate Similarity NPC317242
0.8272 Intermediate Similarity NPC231680
0.8261 Intermediate Similarity NPC296936
0.8261 Intermediate Similarity NPC237071
0.8261 Intermediate Similarity NPC238796
0.8261 Intermediate Similarity NPC203434
0.8256 Intermediate Similarity NPC320824
0.8256 Intermediate Similarity NPC474156
0.825 Intermediate Similarity NPC153719
0.8228 Intermediate Similarity NPC63588
0.8228 Intermediate Similarity NPC232925
0.8228 Intermediate Similarity NPC251201
0.8211 Intermediate Similarity NPC134967
0.8211 Intermediate Similarity NPC310138
0.8211 Intermediate Similarity NPC114700
0.8211 Intermediate Similarity NPC470029
0.8193 Intermediate Similarity NPC67657
0.8193 Intermediate Similarity NPC18857
0.8172 Intermediate Similarity NPC470591

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC273290 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
0.9367 High Similarity NPD6928 Phase 2
0.875 High Similarity NPD8171 Discontinued
0.7957 Intermediate Similarity NPD7991 Discontinued
0.7857 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7654 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7159 Intermediate Similarity NPD6115 Approved
0.7159 Intermediate Similarity NPD6118 Approved
0.7159 Intermediate Similarity NPD6114 Approved
0.7159 Intermediate Similarity NPD6697 Approved
0.7143 Intermediate Similarity NPD4787 Phase 1
0.7091 Intermediate Similarity NPD7516 Approved
0.7045 Intermediate Similarity NPD6116 Phase 1
0.7 Intermediate Similarity NPD7327 Approved
0.7 Intermediate Similarity NPD7328 Approved
0.6932 Remote Similarity NPD6117 Approved
0.6897 Remote Similarity NPD1810 Approved
0.6897 Remote Similarity NPD1811 Approved
0.6875 Remote Similarity NPD8377 Approved
0.6875 Remote Similarity NPD8294 Approved
0.6814 Remote Similarity NPD8380 Approved
0.6814 Remote Similarity NPD8379 Approved
0.6814 Remote Similarity NPD8296 Approved
0.6814 Remote Similarity NPD8335 Approved
0.6814 Remote Similarity NPD8378 Approved
0.6814 Remote Similarity NPD8033 Approved
0.6744 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6705 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6698 Remote Similarity NPD6412 Phase 2
0.6667 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6636 Remote Similarity NPD8133 Approved
0.663 Remote Similarity NPD7525 Registered
0.6629 Remote Similarity NPD3703 Phase 2
0.6627 Remote Similarity NPD371 Approved
0.6581 Remote Similarity NPD7507 Approved
0.6552 Remote Similarity NPD4245 Approved
0.6552 Remote Similarity NPD4244 Approved
0.6552 Remote Similarity NPD2686 Approved
0.6552 Remote Similarity NPD2254 Approved
0.6552 Remote Similarity NPD2687 Approved
0.6518 Remote Similarity NPD6940 Discontinued
0.6481 Remote Similarity NPD8174 Phase 2
0.6444 Remote Similarity NPD3702 Approved
0.6437 Remote Similarity NPD3698 Phase 2
0.6437 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6437 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6435 Remote Similarity NPD6059 Approved
0.6435 Remote Similarity NPD6054 Approved
0.6422 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6417 Remote Similarity NPD7319 Approved
0.64 Remote Similarity NPD8034 Phase 2
0.64 Remote Similarity NPD8035 Phase 2
0.6379 Remote Similarity NPD7503 Approved
0.6346 Remote Similarity NPD7638 Approved
0.6333 Remote Similarity NPD7736 Approved
0.6325 Remote Similarity NPD6370 Approved
0.6292 Remote Similarity NPD5777 Approved
0.6289 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6286 Remote Similarity NPD7639 Approved
0.6286 Remote Similarity NPD7640 Approved
0.625 Remote Similarity NPD3670 Clinical (unspecified phase)
0.625 Remote Similarity NPD3669 Approved
0.6239 Remote Similarity NPD6016 Approved
0.6239 Remote Similarity NPD6015 Approved
0.6226 Remote Similarity NPD1700 Approved
0.6218 Remote Similarity NPD7492 Approved
0.6186 Remote Similarity NPD5988 Approved
0.618 Remote Similarity NPD4789 Approved
0.6168 Remote Similarity NPD7632 Discontinued
0.6167 Remote Similarity NPD6616 Approved
0.6139 Remote Similarity NPD6701 Clinical (unspecified phase)
0.6139 Remote Similarity NPD6700 Approved
0.6136 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6136 Remote Similarity NPD5360 Phase 3
0.6134 Remote Similarity NPD6067 Discontinued
0.6116 Remote Similarity NPD8293 Discontinued
0.6116 Remote Similarity NPD7078 Approved
0.6078 Remote Similarity NPD6702 Approved
0.6078 Remote Similarity NPD6703 Approved
0.6066 Remote Similarity NPD6033 Approved
0.6061 Remote Similarity NPD8308 Discontinued
0.6034 Remote Similarity NPD6009 Approved
0.6034 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6022 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6 Remote Similarity NPD7524 Approved
0.6 Remote Similarity NPD8449 Approved
0.6 Remote Similarity NPD7645 Phase 2
0.5977 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5965 Remote Similarity NPD6882 Approved
0.5952 Remote Similarity NPD8450 Suspended
0.5938 Remote Similarity NPD4748 Discontinued
0.5934 Remote Similarity NPD6081 Approved
0.5914 Remote Similarity NPD7339 Approved
0.5914 Remote Similarity NPD6942 Approved
0.5913 Remote Similarity NPD4632 Approved
0.5895 Remote Similarity NPD3671 Phase 1
0.5893 Remote Similarity NPD7320 Approved
0.5893 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5859 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5856 Remote Similarity NPD5739 Approved
0.5856 Remote Similarity NPD6402 Approved
0.5856 Remote Similarity NPD6008 Approved
0.5856 Remote Similarity NPD7128 Approved
0.5856 Remote Similarity NPD6675 Approved
0.5842 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5833 Remote Similarity NPD8418 Phase 2
0.5804 Remote Similarity NPD7646 Clinical (unspecified phase)
0.578 Remote Similarity NPD4159 Approved
0.5778 Remote Similarity NPD7625 Phase 1
0.5778 Remote Similarity NPD6705 Phase 1
0.5761 Remote Similarity NPD4758 Discontinued
0.5758 Remote Similarity NPD4788 Approved
0.5758 Remote Similarity NPD6695 Phase 3
0.5752 Remote Similarity NPD6899 Approved
0.5752 Remote Similarity NPD6686 Approved
0.5752 Remote Similarity NPD6881 Approved
0.575 Remote Similarity NPD6319 Approved
0.5738 Remote Similarity NPD8328 Phase 3
0.573 Remote Similarity NPD4224 Phase 2
0.5729 Remote Similarity NPD4238 Approved
0.5729 Remote Similarity NPD4802 Phase 2
0.5729 Remote Similarity NPD5364 Discontinued
0.5714 Remote Similarity NPD1780 Approved
0.5714 Remote Similarity NPD4202 Approved
0.5714 Remote Similarity NPD6399 Phase 3
0.5714 Remote Similarity NPD1779 Approved
0.5702 Remote Similarity NPD6372 Approved
0.5702 Remote Similarity NPD6373 Approved
0.5702 Remote Similarity NPD4061 Clinical (unspecified phase)
0.569 Remote Similarity NPD8297 Approved
0.5684 Remote Similarity NPD6933 Approved
0.5678 Remote Similarity NPD7754 Approved
0.5678 Remote Similarity NPD7755 Approved
0.5664 Remote Similarity NPD5697 Approved
0.5664 Remote Similarity NPD5701 Approved
0.5652 Remote Similarity NPD6883 Approved
0.5652 Remote Similarity NPD7290 Approved
0.5652 Remote Similarity NPD7102 Approved
0.5652 Remote Similarity NPD4634 Approved
0.5648 Remote Similarity NPD4755 Approved
0.5625 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5625 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5614 Remote Similarity NPD6011 Approved
0.561 Remote Similarity NPD7604 Phase 2
0.5603 Remote Similarity NPD6649 Approved
0.5603 Remote Similarity NPD6650 Approved
0.5603 Remote Similarity NPD6617 Approved
0.5603 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5603 Remote Similarity NPD6869 Approved
0.5603 Remote Similarity NPD6847 Approved
0.5603 Remote Similarity NPD8130 Phase 1

Structure

External Identifiers

PubChem CID   44566818
ChEMBL   CHEMBL468875
ZINC  

Physicochemical Properties

Molecular Weight:  448.32
ALogP:  -0.6482
MLogP:  3.88
XLogP:  4.831
# Rotatable Bonds:  7
Polar Surface Area:  79.15
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  6
# Heavy Atoms:  32

Download Data

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