Natural Product: NPC116013

Natural Product ID:  NPC116013
Common Name:   Dihydroactinidiolide
IUPAC Name:   4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
Synonyms:  
Molecular Formula:   C11H16O2
Standard InCHIKey:  IMKHDCBNRDRUEB-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3
Canonical SMILES:  O=C1C=C2C(O1)(C)CCCC2(C)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
NPO8589 Triticum aestivum Species Poaceae Eukaryota Tsukuba, Japan 1998-JUN PMID[12381108]
NPO25825 Saussurea costus Species Asteraceae Eukaryota TM-MC*
NPO28260 Senna alexandrina Species Fabaceae Eukaryota TCMID*
NPO8845 Cacumen tamaricis NA NA NA TCMID*
NPO28256 Platycladus orientalis Species Cupressaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT119 Organism Triticum aestivum Triticum aestivum GI = 0 % 12381108
NPT119 Organism Triticum aestivum Triticum aestivum Inhibition = 0 % 12381108

  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 NPC116013 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
0.8356 Intermediate Similarity NPC5908
0.8356 Intermediate Similarity NPC80471
0.8356 Intermediate Similarity NPC110373
0.7973 Intermediate Similarity NPC184737
0.7867 Intermediate Similarity NPC150646
0.7857 Intermediate Similarity NPC265574
0.7838 Intermediate Similarity NPC54996
0.7838 Intermediate Similarity NPC189206
0.7763 Intermediate Similarity NPC268827
0.7714 Intermediate Similarity NPC276290
0.7625 Intermediate Similarity NPC471219
0.7606 Intermediate Similarity NPC232812
0.7595 Intermediate Similarity NPC96055
0.7571 Intermediate Similarity NPC472266
0.7564 Intermediate Similarity NPC471218
0.7536 Intermediate Similarity NPC470688
0.7534 Intermediate Similarity NPC222244
0.7534 Intermediate Similarity NPC16349
0.7532 Intermediate Similarity NPC10636
0.75 Intermediate Similarity NPC64234
0.75 Intermediate Similarity NPC37929
0.75 Intermediate Similarity NPC217940
0.75 Intermediate Similarity NPC474013
0.75 Intermediate Similarity NPC472442
0.7468 Intermediate Similarity NPC311070
0.7468 Intermediate Similarity NPC30502
0.7439 Intermediate Similarity NPC93411
0.7429 Intermediate Similarity NPC191233
0.7407 Intermediate Similarity NPC131813
0.7397 Intermediate Similarity NPC257618
0.7375 Intermediate Similarity NPC32223
0.7375 Intermediate Similarity NPC474693
0.7368 Intermediate Similarity NPC316500
0.7342 Intermediate Similarity NPC200513
0.7308 Intermediate Similarity NPC47747
0.7297 Intermediate Similarity NPC476489
0.7297 Intermediate Similarity NPC476490
0.7286 Intermediate Similarity NPC220766
0.7284 Intermediate Similarity NPC189311
0.7284 Intermediate Similarity NPC474694
0.7284 Intermediate Similarity NPC473659
0.7284 Intermediate Similarity NPC475860
0.7284 Intermediate Similarity NPC471795
0.7284 Intermediate Similarity NPC253604
0.7273 Intermediate Similarity NPC471220
0.726 Intermediate Similarity NPC469660
0.725 Intermediate Similarity NPC12283
0.725 Intermediate Similarity NPC193198
0.725 Intermediate Similarity NPC472440
0.725 Intermediate Similarity NPC474809
0.725 Intermediate Similarity NPC477124
0.725 Intermediate Similarity NPC474193
0.725 Intermediate Similarity NPC472377
0.7237 Intermediate Similarity NPC27205
0.7215 Intermediate Similarity NPC282293
0.72 Intermediate Similarity NPC474758
0.7183 Intermediate Similarity NPC185587
0.716 Intermediate Similarity NPC471301
0.716 Intermediate Similarity NPC318515
0.716 Intermediate Similarity NPC149869
0.716 Intermediate Similarity NPC30486
0.716 Intermediate Similarity NPC475100
0.716 Intermediate Similarity NPC471302
0.7143 Intermediate Similarity NPC262747
0.7143 Intermediate Similarity NPC173042
0.7143 Intermediate Similarity NPC132542
0.7143 Intermediate Similarity NPC473825
0.7143 Intermediate Similarity NPC329698
0.7125 Intermediate Similarity NPC186276
0.7123 Intermediate Similarity NPC470693
0.7121 Intermediate Similarity NPC141699
0.7108 Intermediate Similarity NPC471796
0.7105 Intermediate Similarity NPC329852
0.7093 Intermediate Similarity NPC7349
0.7089 Intermediate Similarity NPC233332
0.7089 Intermediate Similarity NPC469802
0.7083 Intermediate Similarity NPC474477
0.7073 Intermediate Similarity NPC30984
0.7073 Intermediate Similarity NPC42586
0.7073 Intermediate Similarity NPC177932
0.7073 Intermediate Similarity NPC65661
0.7073 Intermediate Similarity NPC473251
0.7073 Intermediate Similarity NPC106416
0.7073 Intermediate Similarity NPC86316
0.7059 Intermediate Similarity NPC221111
0.7059 Intermediate Similarity NPC280149
0.7059 Intermediate Similarity NPC310479
0.7059 Intermediate Similarity NPC8062
0.7059 Intermediate Similarity NPC302280
0.7059 Intermediate Similarity NPC182136
0.7059 Intermediate Similarity NPC78973
0.7051 Intermediate Similarity NPC209135
0.7051 Intermediate Similarity NPC474816
0.7037 Intermediate Similarity NPC42476
0.7037 Intermediate Similarity NPC321385
0.7037 Intermediate Similarity NPC22611
0.7037 Intermediate Similarity NPC476927
0.7027 Intermediate Similarity NPC315285
0.7027 Intermediate Similarity NPC316029
0.7027 Intermediate Similarity NPC315597
0.7024 Intermediate Similarity NPC472809
0.7024 Intermediate Similarity NPC472810
0.7024 Intermediate Similarity NPC226863
0.7024 Intermediate Similarity NPC106332
0.7024 Intermediate Similarity NPC472302
0.7015 Intermediate Similarity NPC165808
0.7013 Intermediate Similarity NPC4509
0.7013 Intermediate Similarity NPC476317
0.7011 Intermediate Similarity NPC140277
0.7011 Intermediate Similarity NPC161998
0.7011 Intermediate Similarity NPC105490
0.7 Intermediate Similarity NPC475944
0.7 Intermediate Similarity NPC170303
0.6986 Remote Similarity NPC313444
0.6986 Remote Similarity NPC310210
0.6977 Remote Similarity NPC289479
0.6977 Remote Similarity NPC472811
0.6977 Remote Similarity NPC329842
0.6974 Remote Similarity NPC259599
0.6974 Remote Similarity NPC294434
0.6974 Remote Similarity NPC117746
0.6974 Remote Similarity NPC15499
0.6962 Remote Similarity NPC242767
0.6962 Remote Similarity NPC471299
0.6957 Remote Similarity NPC19241
0.6951 Remote Similarity NPC306951
0.6944 Remote Similarity NPC327815
0.6944 Remote Similarity NPC315115
0.6941 Remote Similarity NPC470734
0.6941 Remote Similarity NPC50488
0.6941 Remote Similarity NPC5509
0.6941 Remote Similarity NPC474396
0.6941 Remote Similarity NPC285982
0.6933 Remote Similarity NPC181587
0.6932 Remote Similarity NPC472441
0.6932 Remote Similarity NPC276110
0.6923 Remote Similarity NPC122264
0.6923 Remote Similarity NPC473756
0.6923 Remote Similarity NPC471225
0.6914 Remote Similarity NPC178676
0.6914 Remote Similarity NPC471298
0.6914 Remote Similarity NPC256112
0.6905 Remote Similarity NPC473891
0.6905 Remote Similarity NPC312561
0.6905 Remote Similarity NPC166857
0.6905 Remote Similarity NPC476600
0.6897 Remote Similarity NPC139692
0.6897 Remote Similarity NPC472303
0.6897 Remote Similarity NPC205034
0.6897 Remote Similarity NPC53555
0.6897 Remote Similarity NPC162615
0.6897 Remote Similarity NPC152778
0.6897 Remote Similarity NPC472812
0.6875 Remote Similarity NPC195424
0.686 Remote Similarity NPC51486
0.6854 Remote Similarity NPC475380
0.6854 Remote Similarity NPC260796
0.6854 Remote Similarity NPC209297
0.6854 Remote Similarity NPC194132
0.6854 Remote Similarity NPC29952
0.6842 Remote Similarity NPC247586
0.6835 Remote Similarity NPC63445
0.6835 Remote Similarity NPC474005
0.6835 Remote Similarity NPC222210
0.6829 Remote Similarity NPC23748
0.6829 Remote Similarity NPC49208
0.6829 Remote Similarity NPC471297
0.6825 Remote Similarity NPC15912
0.6824 Remote Similarity NPC472378
0.6824 Remote Similarity NPC215831
0.6824 Remote Similarity NPC242448
0.6818 Remote Similarity NPC470255
0.6818 Remote Similarity NPC201725
0.6818 Remote Similarity NPC84893
0.6812 Remote Similarity NPC83838
0.6812 Remote Similarity NPC286189
0.6812 Remote Similarity NPC143810
0.6806 Remote Similarity NPC182794
0.6806 Remote Similarity NPC474768
0.68 Remote Similarity NPC67183
0.6795 Remote Similarity NPC40353
0.6795 Remote Similarity NPC473223
0.679 Remote Similarity NPC325031
0.679 Remote Similarity NPC25554
0.679 Remote Similarity NPC475665
0.679 Remote Similarity NPC40228
0.6786 Remote Similarity NPC329692
0.6782 Remote Similarity NPC72845
0.6782 Remote Similarity NPC177037
0.6782 Remote Similarity NPC78594
0.6782 Remote Similarity NPC472814
0.6778 Remote Similarity NPC38530
0.6778 Remote Similarity NPC231751
0.6778 Remote Similarity NPC100912
0.6778 Remote Similarity NPC84335
0.6778 Remote Similarity NPC311241
0.6778 Remote Similarity NPC475446
0.6757 Remote Similarity NPC476945
0.6753 Remote Similarity NPC470686
0.6753 Remote Similarity NPC20025

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC116013 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
0.7536 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.7342 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD1694 Approved
0.6667 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6591 Remote Similarity NPD5693 Phase 1
0.6552 Remote Similarity NPD6051 Approved
0.6548 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6456 Remote Similarity NPD8039 Approved
0.6389 Remote Similarity NPD4191 Approved
0.6389 Remote Similarity NPD4194 Approved
0.6389 Remote Similarity NPD4193 Approved
0.6389 Remote Similarity NPD4192 Approved
0.6344 Remote Similarity NPD7638 Approved
0.6344 Remote Similarity NPD4225 Approved
0.6322 Remote Similarity NPD3573 Approved
0.631 Remote Similarity NPD5209 Approved
0.6277 Remote Similarity NPD7640 Approved
0.6277 Remote Similarity NPD7639 Approved
0.625 Remote Similarity NPD5208 Approved
0.6207 Remote Similarity NPD7521 Approved
0.6207 Remote Similarity NPD5330 Approved
0.6207 Remote Similarity NPD7334 Approved
0.6207 Remote Similarity NPD6684 Approved
0.6207 Remote Similarity NPD7146 Approved
0.6207 Remote Similarity NPD6409 Approved
0.618 Remote Similarity NPD6080 Approved
0.618 Remote Similarity NPD6673 Approved
0.618 Remote Similarity NPD6904 Approved
0.6111 Remote Similarity NPD5692 Phase 3
0.6111 Remote Similarity NPD5207 Approved
0.6087 Remote Similarity NPD6001 Approved
0.6067 Remote Similarity NPD6672 Approved
0.6067 Remote Similarity NPD5737 Approved
0.6067 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6067 Remote Similarity NPD6903 Approved
0.6044 Remote Similarity NPD5694 Approved
0.6044 Remote Similarity NPD6050 Approved
0.6023 Remote Similarity NPD6098 Approved
0.6022 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5952 Remote Similarity NPD4195 Approved
0.59 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5882 Remote Similarity NPD6927 Phase 3
0.5851 Remote Similarity NPD5695 Phase 3
0.5851 Remote Similarity NPD5654 Approved
0.5843 Remote Similarity NPD4623 Approved
0.5843 Remote Similarity NPD4519 Discontinued
0.5842 Remote Similarity NPD6686 Approved
0.5816 Remote Similarity NPD7632 Discontinued
0.5784 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5773 Remote Similarity NPD6648 Approved
0.5747 Remote Similarity NPD4223 Phase 3
0.5747 Remote Similarity NPD4221 Approved
0.5745 Remote Similarity NPD7900 Approved
0.5745 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5745 Remote Similarity NPD7748 Approved
0.573 Remote Similarity NPD1696 Phase 3
0.573 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5729 Remote Similarity NPD6083 Phase 2
0.5729 Remote Similarity NPD5959 Approved
0.5729 Remote Similarity NPD6084 Phase 2
0.5728 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5344 Discontinued
0.5699 Remote Similarity NPD5284 Approved
0.5699 Remote Similarity NPD5281 Approved
0.5684 Remote Similarity NPD1698 Clinical (unspecified phase)
0.567 Remote Similarity NPD5696 Approved
0.5667 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5652 Remote Similarity NPD1695 Approved
0.5648 Remote Similarity NPD7328 Approved
0.5648 Remote Similarity NPD7327 Approved
0.5641 Remote Similarity NPD7331 Phase 2
0.5625 Remote Similarity NPD4137 Phase 3
0.5618 Remote Similarity NPD4197 Approved
0.56 Remote Similarity NPD1145 Discontinued

Structure

External Identifiers

PubChem CID   27209
ChEMBL   CHEMBL2271411
ZINC  

Physicochemical Properties

Molecular Weight:  180.12
ALogP:  1.1732
MLogP:  2.45
XLogP:  2.193
# Rotatable Bonds:  3
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  13

Download Data

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