Natural Product: NPC110405

Natural Product ID:  NPC110405
Common Name:   2-Oxoalantolactone
IUPAC Name:   (3aR,5S,8aS,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione
Synonyms:  
Molecular Formula:   C15H18O3
Standard InCHIKey:  DSTJGYCTYZXZNH-DGFVYPATSA-N
Standard InCHI:  InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,11,13H,2,4,6-7H2,1,3H3/t8-,11+,13+,15+/m0/s1
Canonical SMILES:  O=C1C[C@H](C)C2=C[C@H]3[C@@H](C[C@]2(C1)C)OC(=O)C3=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
NPO17755 Inula helenium Species Asteraceae Eukaryota PMID[23501116]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 30000 nM 23454511
NPT840 Individual Protein Transcriptional activator Myb Gallus gallus IC50 > 30000 nM DrugMatrix in vivo data: Biochemistry
NPT840 Individual Protein Transcriptional activator Myb Gallus gallus IC50 = 50003.45 nM 18959441

  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 NPC110405 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
0.962 High Similarity NPC178676
0.9405 High Similarity NPC152467
0.9059 High Similarity NPC73995
0.8941 High Similarity NPC215831
0.8875 High Similarity NPC35574
0.8795 High Similarity NPC22611
0.8736 High Similarity NPC158488
0.8659 High Similarity NPC195424
0.8636 High Similarity NPC233345
0.8636 High Similarity NPC186363
0.8571 High Similarity NPC474343
0.8554 High Similarity NPC475665
0.8519 High Similarity NPC41780
0.8519 High Similarity NPC187568
0.8506 High Similarity NPC226863
0.8506 High Similarity NPC277771
0.8488 Intermediate Similarity NPC220478
0.8471 Intermediate Similarity NPC30486
0.8452 Intermediate Similarity NPC186276
0.8452 Intermediate Similarity NPC226988
0.8444 Intermediate Similarity NPC250075
0.8372 Intermediate Similarity NPC189311
0.8372 Intermediate Similarity NPC177932
0.8372 Intermediate Similarity NPC161957
0.8353 Intermediate Similarity NPC193198
0.8353 Intermediate Similarity NPC194637
0.8353 Intermediate Similarity NPC470948
0.8352 Intermediate Similarity NPC183012
0.8333 Intermediate Similarity NPC38642
0.8333 Intermediate Similarity NPC475657
0.8315 Intermediate Similarity NPC220454
0.8315 Intermediate Similarity NPC469595
0.8315 Intermediate Similarity NPC212679
0.8295 Intermediate Similarity NPC477128
0.8293 Intermediate Similarity NPC65603
0.828 Intermediate Similarity NPC23364
0.8272 Intermediate Similarity NPC155587
0.8272 Intermediate Similarity NPC226669
0.8272 Intermediate Similarity NPC138408
0.8272 Intermediate Similarity NPC193351
0.8256 Intermediate Similarity NPC219011
0.8242 Intermediate Similarity NPC470697
0.8242 Intermediate Similarity NPC477129
0.8242 Intermediate Similarity NPC477130
0.8222 Intermediate Similarity NPC49420
0.8202 Intermediate Similarity NPC168131
0.8193 Intermediate Similarity NPC471220
0.8172 Intermediate Similarity NPC38530
0.8172 Intermediate Similarity NPC84335
0.8171 Intermediate Similarity NPC41017
0.8171 Intermediate Similarity NPC235906
0.814 Intermediate Similarity NPC39588
0.814 Intermediate Similarity NPC215294
0.8125 Intermediate Similarity NPC254202
0.8118 Intermediate Similarity NPC10276
0.8118 Intermediate Similarity NPC35089
0.8095 Intermediate Similarity NPC150646
0.8085 Intermediate Similarity NPC252295
0.8085 Intermediate Similarity NPC216478
0.8085 Intermediate Similarity NPC176845
0.8072 Intermediate Similarity NPC470240
0.8072 Intermediate Similarity NPC476794
0.8068 Intermediate Similarity NPC6979
0.8065 Intermediate Similarity NPC307164
0.8046 Intermediate Similarity NPC159635
0.8046 Intermediate Similarity NPC470011
0.8046 Intermediate Similarity NPC139566
0.8046 Intermediate Similarity NPC149869
0.8043 Intermediate Similarity NPC476596
0.8041 Intermediate Similarity NPC189616
0.8023 Intermediate Similarity NPC200513
0.8022 Intermediate Similarity NPC65513
0.8 Intermediate Similarity NPC288699
0.8 Intermediate Similarity NPC284561
0.8 Intermediate Similarity NPC474396
0.8 Intermediate Similarity NPC50488
0.8 Intermediate Similarity NPC223904
0.8 Intermediate Similarity NPC472644
0.8 Intermediate Similarity NPC302426
0.8 Intermediate Similarity NPC73052
0.8 Intermediate Similarity NPC293418
0.8 Intermediate Similarity NPC5509
0.8 Intermediate Similarity NPC290508
0.7979 Intermediate Similarity NPC226986
0.7979 Intermediate Similarity NPC292133
0.7978 Intermediate Similarity NPC175293
0.7978 Intermediate Similarity NPC181103
0.7978 Intermediate Similarity NPC305029
0.7976 Intermediate Similarity NPC472960
0.7957 Intermediate Similarity NPC316215
0.7957 Intermediate Similarity NPC473369
0.7955 Intermediate Similarity NPC21471
0.7955 Intermediate Similarity NPC476678
0.7955 Intermediate Similarity NPC33570
0.7955 Intermediate Similarity NPC52628
0.7952 Intermediate Similarity NPC40353
0.7938 Intermediate Similarity NPC132395
0.7938 Intermediate Similarity NPC471365
0.7938 Intermediate Similarity NPC471364
0.7935 Intermediate Similarity NPC166346
0.7935 Intermediate Similarity NPC476598
0.7935 Intermediate Similarity NPC79117
0.7935 Intermediate Similarity NPC471571
0.7935 Intermediate Similarity NPC476597
0.7931 Intermediate Similarity NPC272814
0.7931 Intermediate Similarity NPC222358
0.7917 Intermediate Similarity NPC310981
0.7917 Intermediate Similarity NPC81530
0.7917 Intermediate Similarity NPC472643
0.7912 Intermediate Similarity NPC469372
0.7912 Intermediate Similarity NPC471818
0.7907 Intermediate Similarity NPC282293
0.7907 Intermediate Similarity NPC281949
0.7907 Intermediate Similarity NPC301477
0.7907 Intermediate Similarity NPC25684
0.7901 Intermediate Similarity NPC163003
0.7895 Intermediate Similarity NPC222011
0.7882 Intermediate Similarity NPC472965
0.7882 Intermediate Similarity NPC264227
0.7882 Intermediate Similarity NPC470239
0.7882 Intermediate Similarity NPC63649
0.7882 Intermediate Similarity NPC617
0.7882 Intermediate Similarity NPC470244
0.7882 Intermediate Similarity NPC469690
0.7882 Intermediate Similarity NPC182550
0.7879 Intermediate Similarity NPC133422
0.7879 Intermediate Similarity NPC110496
0.7872 Intermediate Similarity NPC112654
0.7865 Intermediate Similarity NPC9231
0.7865 Intermediate Similarity NPC477920
0.7865 Intermediate Similarity NPC85698
0.7865 Intermediate Similarity NPC250981
0.7865 Intermediate Similarity NPC329692
0.7857 Intermediate Similarity NPC316500
0.7857 Intermediate Similarity NPC122264
0.7857 Intermediate Similarity NPC118911
0.7849 Intermediate Similarity NPC476415
0.7849 Intermediate Similarity NPC473434
0.7849 Intermediate Similarity NPC38830
0.7849 Intermediate Similarity NPC148463
0.7849 Intermediate Similarity NPC471446
0.7849 Intermediate Similarity NPC474841
0.7841 Intermediate Similarity NPC475100
0.7841 Intermediate Similarity NPC100391
0.7835 Intermediate Similarity NPC136289
0.7826 Intermediate Similarity NPC473944
0.7826 Intermediate Similarity NPC72845
0.7826 Intermediate Similarity NPC70595
0.7826 Intermediate Similarity NPC218301
0.7826 Intermediate Similarity NPC74103
0.7826 Intermediate Similarity NPC150978
0.7826 Intermediate Similarity NPC123177
0.7822 Intermediate Similarity NPC253906
0.7816 Intermediate Similarity NPC173609
0.7812 Intermediate Similarity NPC473219
0.7812 Intermediate Similarity NPC476933
0.7812 Intermediate Similarity NPC470906
0.7812 Intermediate Similarity NPC476303
0.7812 Intermediate Similarity NPC476274
0.7812 Intermediate Similarity NPC470761
0.7805 Intermediate Similarity NPC58956
0.7805 Intermediate Similarity NPC269206
0.7805 Intermediate Similarity NPC295633
0.7802 Intermediate Similarity NPC174765
0.7802 Intermediate Similarity NPC116620
0.78 Intermediate Similarity NPC275539
0.78 Intermediate Similarity NPC189075
0.7791 Intermediate Similarity NPC69271
0.7791 Intermediate Similarity NPC276356
0.7791 Intermediate Similarity NPC74673
0.7789 Intermediate Similarity NPC69385
0.7789 Intermediate Similarity NPC285513
0.7789 Intermediate Similarity NPC254496
0.7778 Intermediate Similarity NPC312561
0.7778 Intermediate Similarity NPC469607
0.7778 Intermediate Similarity NPC470012
0.7766 Intermediate Similarity NPC274417
0.7766 Intermediate Similarity NPC470978
0.7766 Intermediate Similarity NPC90014
0.7766 Intermediate Similarity NPC56369
0.7766 Intermediate Similarity NPC470974
0.7753 Intermediate Similarity NPC470223
0.7753 Intermediate Similarity NPC65661
0.7753 Intermediate Similarity NPC86316
0.7753 Intermediate Similarity NPC106416
0.7753 Intermediate Similarity NPC323765
0.7742 Intermediate Similarity NPC229976
0.7742 Intermediate Similarity NPC139692
0.7742 Intermediate Similarity NPC115021
0.7738 Intermediate Similarity NPC27205
0.7738 Intermediate Similarity NPC473223
0.7738 Intermediate Similarity NPC92489
0.7732 Intermediate Similarity NPC473384
0.7732 Intermediate Similarity NPC224720
0.7732 Intermediate Similarity NPC476223
0.7732 Intermediate Similarity NPC476240
0.7727 Intermediate Similarity NPC54468
0.7727 Intermediate Similarity NPC118423
0.7723 Intermediate Similarity NPC112457
0.7717 Intermediate Similarity NPC8062

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC110405 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
0.8372 Intermediate Similarity NPD1694 Approved
0.8023 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7667 Intermediate Similarity NPD6409 Approved
0.7667 Intermediate Similarity NPD6684 Approved
0.7667 Intermediate Similarity NPD7146 Approved
0.7667 Intermediate Similarity NPD7334 Approved
0.7667 Intermediate Similarity NPD5330 Approved
0.7667 Intermediate Similarity NPD7521 Approved
0.7582 Intermediate Similarity NPD3573 Approved
0.7579 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7556 Intermediate Similarity NPD1733 Clinical (unspecified phase)
0.7553 Intermediate Similarity NPD6399 Phase 3
0.75 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD6903 Approved
0.7426 Intermediate Similarity NPD6008 Approved
0.7347 Intermediate Similarity NPD4225 Approved
0.7312 Intermediate Similarity NPD6672 Approved
0.7312 Intermediate Similarity NPD5737 Approved
0.7292 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7292 Intermediate Similarity NPD7900 Approved
0.7263 Intermediate Similarity NPD5693 Phase 1
0.7222 Intermediate Similarity NPD3667 Approved
0.7209 Intermediate Similarity NPD8039 Approved
0.7158 Intermediate Similarity NPD5207 Approved
0.7113 Intermediate Similarity NPD7748 Approved
0.7097 Intermediate Similarity NPD3618 Phase 1
0.7083 Intermediate Similarity NPD6079 Approved
0.7071 Intermediate Similarity NPD7902 Approved
0.7065 Intermediate Similarity NPD4786 Approved
0.7065 Intermediate Similarity NPD3668 Phase 3
0.7053 Intermediate Similarity NPD1695 Approved
0.7053 Intermediate Similarity NPD5328 Approved
0.7041 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD5697 Approved
0.6952 Remote Similarity NPD6881 Approved
0.6952 Remote Similarity NPD6899 Approved
0.6952 Remote Similarity NPD6011 Approved
0.6947 Remote Similarity NPD5208 Approved
0.6939 Remote Similarity NPD6001 Approved
0.6923 Remote Similarity NPD6402 Approved
0.6923 Remote Similarity NPD7128 Approved
0.6923 Remote Similarity NPD5739 Approved
0.6923 Remote Similarity NPD6675 Approved
0.6916 Remote Similarity NPD6649 Approved
0.6916 Remote Similarity NPD6650 Approved
0.6915 Remote Similarity NPD6098 Approved
0.6909 Remote Similarity NPD7115 Discovery
0.6907 Remote Similarity NPD7515 Phase 2
0.6907 Remote Similarity NPD6411 Approved
0.6887 Remote Similarity NPD6012 Approved
0.6887 Remote Similarity NPD6373 Approved
0.6887 Remote Similarity NPD6013 Approved
0.6887 Remote Similarity NPD6014 Approved
0.6887 Remote Similarity NPD6372 Approved
0.6882 Remote Similarity NPD3665 Phase 1
0.6882 Remote Similarity NPD3666 Approved
0.6882 Remote Similarity NPD3133 Approved
0.6875 Remote Similarity NPD6080 Approved
0.6875 Remote Similarity NPD6904 Approved
0.6875 Remote Similarity NPD6673 Approved
0.6869 Remote Similarity NPD5695 Phase 3
0.6857 Remote Similarity NPD5701 Approved
0.6832 Remote Similarity NPD5696 Approved
0.6832 Remote Similarity NPD7638 Approved
0.6822 Remote Similarity NPD7290 Approved
0.6822 Remote Similarity NPD7102 Approved
0.6822 Remote Similarity NPD6883 Approved
0.6813 Remote Similarity NPD4695 Discontinued
0.6804 Remote Similarity NPD5785 Approved
0.6804 Remote Similarity NPD5692 Phase 3
0.68 Remote Similarity NPD5220 Clinical (unspecified phase)
0.68 Remote Similarity NPD5222 Approved
0.68 Remote Similarity NPD5221 Approved
0.68 Remote Similarity NPD4697 Phase 3
0.6792 Remote Similarity NPD7320 Approved
0.6765 Remote Similarity NPD7640 Approved
0.6765 Remote Similarity NPD7639 Approved
0.6759 Remote Similarity NPD6869 Approved
0.6759 Remote Similarity NPD6847 Approved
0.6759 Remote Similarity NPD6617 Approved
0.6759 Remote Similarity NPD8130 Phase 1
0.6737 Remote Similarity NPD5279 Phase 3
0.6735 Remote Similarity NPD5694 Approved
0.6735 Remote Similarity NPD6050 Approved
0.6733 Remote Similarity NPD5173 Approved
0.6733 Remote Similarity NPD6084 Phase 2
0.6733 Remote Similarity NPD6083 Phase 2
0.6701 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6701 Remote Similarity NPD6101 Approved
0.6701 Remote Similarity NPD6051 Approved
0.6697 Remote Similarity NPD6882 Approved
0.6697 Remote Similarity NPD8297 Approved
0.6667 Remote Similarity NPD5209 Approved
0.6667 Remote Similarity NPD5778 Approved
0.6667 Remote Similarity NPD5779 Approved
0.6636 Remote Similarity NPD6686 Approved
0.6635 Remote Similarity NPD5211 Phase 2
0.6606 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6602 Remote Similarity NPD5286 Approved
0.6602 Remote Similarity NPD4696 Approved
0.6602 Remote Similarity NPD5285 Approved
0.6569 Remote Similarity NPD4755 Approved
0.6566 Remote Similarity NPD5284 Approved
0.6566 Remote Similarity NPD5281 Approved
0.6552 Remote Similarity NPD4691 Approved
0.6542 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6538 Remote Similarity NPD5223 Approved
0.6522 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6518 Remote Similarity NPD6274 Approved
0.6518 Remote Similarity NPD6868 Approved
0.6509 Remote Similarity NPD5141 Approved
0.65 Remote Similarity NPD4202 Approved
0.6489 Remote Similarity NPD4221 Approved
0.6489 Remote Similarity NPD4223 Phase 3
0.6486 Remote Similarity NPD4632 Approved
0.6476 Remote Similarity NPD5225 Approved
0.6476 Remote Similarity NPD4633 Approved
0.6476 Remote Similarity NPD5224 Approved
0.6476 Remote Similarity NPD5226 Approved
0.6471 Remote Similarity NPD7732 Phase 3
0.646 Remote Similarity NPD6317 Approved
0.6442 Remote Similarity NPD4700 Approved
0.6437 Remote Similarity NPD4137 Phase 3
0.6415 Remote Similarity NPD6052 Approved
0.6415 Remote Similarity NPD5175 Approved
0.6415 Remote Similarity NPD5174 Approved
0.6404 Remote Similarity NPD6313 Approved
0.6404 Remote Similarity NPD6335 Approved
0.6404 Remote Similarity NPD6314 Approved
0.64 Remote Similarity NPD8035 Phase 2
0.64 Remote Similarity NPD8034 Phase 2
0.6396 Remote Similarity NPD6053 Discontinued
0.6392 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6392 Remote Similarity NPD4623 Approved
0.6392 Remote Similarity NPD5690 Phase 2
0.6392 Remote Similarity NPD4519 Discontinued
0.6392 Remote Similarity NPD6422 Discontinued
0.6392 Remote Similarity NPD5786 Approved
0.6373 Remote Similarity NPD5210 Approved
0.6373 Remote Similarity NPD4629 Approved
0.6373 Remote Similarity NPD5654 Approved
0.6364 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6364 Remote Similarity NPD4753 Phase 2
0.6364 Remote Similarity NPD4747 Approved
0.6364 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6354 Remote Similarity NPD4197 Approved
0.6354 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6353 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6348 Remote Similarity NPD7100 Approved
0.6348 Remote Similarity NPD7101 Approved
0.6333 Remote Similarity NPD4058 Approved
0.6316 Remote Similarity NPD6009 Approved
0.6316 Remote Similarity NPD6435 Approved
0.6311 Remote Similarity NPD5349 Clinical (unspecified phase)
0.63 Remote Similarity NPD6698 Approved
0.63 Remote Similarity NPD46 Approved
0.6293 Remote Similarity NPD6319 Approved
0.6292 Remote Similarity NPD5276 Approved
0.6289 Remote Similarity NPD5329 Approved
0.6289 Remote Similarity NPD1696 Phase 3
0.6289 Remote Similarity NPD5363 Approved
0.6289 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6279 Remote Similarity NPD7331 Phase 2
0.6275 Remote Similarity NPD5282 Discontinued
0.6273 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6262 Remote Similarity NPD4754 Approved
0.625 Remote Similarity NPD7154 Phase 3
0.625 Remote Similarity NPD5959 Approved
0.6239 Remote Similarity NPD5983 Phase 2
0.6239 Remote Similarity NPD6614 Approved
0.6237 Remote Similarity NPD3617 Approved
0.6237 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6235 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6224 Remote Similarity NPD4138 Approved
0.6224 Remote Similarity NPD4689 Approved
0.6224 Remote Similarity NPD4693 Phase 3
0.6224 Remote Similarity NPD4694 Approved
0.6224 Remote Similarity NPD5280 Approved
0.6224 Remote Similarity NPD4690 Approved
0.6224 Remote Similarity NPD4688 Approved
0.6224 Remote Similarity NPD5205 Approved
0.6218 Remote Similarity NPD7492 Approved
0.6216 Remote Similarity NPD6371 Approved
0.6211 Remote Similarity NPD5369 Approved
0.6196 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6182 Remote Similarity NPD4729 Approved
0.6182 Remote Similarity NPD4730 Approved
0.6182 Remote Similarity NPD5128 Approved
0.6182 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6182 Remote Similarity NPD5168 Approved
0.6179 Remote Similarity NPD7260 Phase 2
0.6168 Remote Similarity NPD7632 Discontinued
0.6167 Remote Similarity NPD6616 Approved
0.6163 Remote Similarity NPD7341 Phase 2
0.6154 Remote Similarity NPD5733 Approved
0.6154 Remote Similarity NPD7614 Phase 1
0.6154 Remote Similarity NPD4687 Approved
0.6154 Remote Similarity NPD6054 Approved
0.6147 Remote Similarity NPD4767 Approved
0.6147 Remote Similarity NPD4768 Approved

Structure

External Identifiers

PubChem CID   73356469
ChEMBL   CHEMBL2380793
ZINC  

Physicochemical Properties

Molecular Weight:  246.13
ALogP:  0.8821
MLogP:  2.78
XLogP:  1.16
# Rotatable Bonds:  2
Polar Surface Area:  43.37
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  18

Download Data

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