Natural Product: NPC113393

Natural Product ID:  NPC113393
Common Name:   n.a.
IUPAC Name:  
Synonyms:   7Alpha-Ethoxyroyleanone
Molecular Formula:   C22H32O4
Standard InCHIKey:  WLUUXQOJNUDCBK-QLEMLULZSA-N
Standard InCHI:  InChI=1S/C22H32O4/c1-7-26-13-11-14-21(4,5)9-8-10-22(14,6)17-16(13)18(23)15(12(2)3)19(24)20(17)25/h12-14,24H,7-11H2,1-6H3/t13-,14+,22+/m1/s1
Canonical SMILES:  CCO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)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
NPO997 Peltodon longipes Species Lamiaceae Eukaryota roots Santa Maria, South Brazil 2007-DEC PMID[21775156]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT466 Cell Line U-937 Homo sapiens IC50 > 30000 nM 17190444
NPT783 Cell Line MIA PaCa-2 Homo sapiens IC50 > 100000 nM 9358643
NPT116 Cell Line HL-60 Homo sapiens IC50 > 30000 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens IC50 > 30000 nM 20498317
NPT2 Others Unspecified IC50 > 80000 nM 17261619
NPT926 Cell Line SK-MEL-1 Homo sapiens IC50 > 30000 nM 21513293
NPT793 Cell Line MOLT-3 Homo sapiens IC50 > 30000 nM 2016706

  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 NPC113393 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
0.9762 High Similarity NPC307298
0.954 High Similarity NPC271652
0.9186 High Similarity NPC272039
0.9186 High Similarity NPC220930
0.8936 High Similarity NPC80781
0.8652 High Similarity NPC143025
0.8444 Intermediate Similarity NPC53454
0.837 Intermediate Similarity NPC73457
0.8353 Intermediate Similarity NPC30321
0.8352 Intermediate Similarity NPC280833
0.8333 Intermediate Similarity NPC92080
0.8191 Intermediate Similarity NPC474882
0.8172 Intermediate Similarity NPC248913
0.8111 Intermediate Similarity NPC8518
0.8111 Intermediate Similarity NPC263997
0.8111 Intermediate Similarity NPC132228
0.8105 Intermediate Similarity NPC295347
0.8085 Intermediate Similarity NPC211230
0.8085 Intermediate Similarity NPC141447
0.8068 Intermediate Similarity NPC55869
0.8061 Intermediate Similarity NPC93744
0.8061 Intermediate Similarity NPC476888
0.8046 Intermediate Similarity NPC475681
0.8043 Intermediate Similarity NPC185059
0.8043 Intermediate Similarity NPC475001
0.8043 Intermediate Similarity NPC230387
0.8043 Intermediate Similarity NPC476796
0.8043 Intermediate Similarity NPC24816
0.8022 Intermediate Similarity NPC229717
0.8022 Intermediate Similarity NPC470955
0.8 Intermediate Similarity NPC23170
0.8 Intermediate Similarity NPC184870
0.8 Intermediate Similarity NPC212812
0.8 Intermediate Similarity NPC60951
0.8 Intermediate Similarity NPC474328
0.798 Intermediate Similarity NPC476890
0.798 Intermediate Similarity NPC40918
0.7978 Intermediate Similarity NPC103486
0.7959 Intermediate Similarity NPC54705
0.7959 Intermediate Similarity NPC474012
0.7959 Intermediate Similarity NPC476299
0.7957 Intermediate Similarity NPC210216
0.7955 Intermediate Similarity NPC108955
0.7938 Intermediate Similarity NPC151681
0.7938 Intermediate Similarity NPC121402
0.7938 Intermediate Similarity NPC208094
0.7938 Intermediate Similarity NPC132753
0.7938 Intermediate Similarity NPC224356
0.7938 Intermediate Similarity NPC53844
0.7938 Intermediate Similarity NPC175351
0.7917 Intermediate Similarity NPC777
0.7912 Intermediate Similarity NPC474680
0.7912 Intermediate Similarity NPC6185
0.7912 Intermediate Similarity NPC241512
0.79 Intermediate Similarity NPC320154
0.79 Intermediate Similarity NPC476889
0.7895 Intermediate Similarity NPC477435
0.7895 Intermediate Similarity NPC477436
0.7879 Intermediate Similarity NPC472637
0.7879 Intermediate Similarity NPC471075
0.7872 Intermediate Similarity NPC38952
0.7872 Intermediate Similarity NPC161638
0.7872 Intermediate Similarity NPC472307
0.7865 Intermediate Similarity NPC282293
0.7865 Intermediate Similarity NPC116797
0.7857 Intermediate Similarity NPC316598
0.7857 Intermediate Similarity NPC478056
0.7849 Intermediate Similarity NPC58271
0.7843 Intermediate Similarity NPC91034
0.7841 Intermediate Similarity NPC192329
0.7835 Intermediate Similarity NPC476797
0.7835 Intermediate Similarity NPC94337
0.7835 Intermediate Similarity NPC154526
0.7835 Intermediate Similarity NPC472362
0.7835 Intermediate Similarity NPC7124
0.7835 Intermediate Similarity NPC240673
0.7835 Intermediate Similarity NPC472363
0.7835 Intermediate Similarity NPC328371
0.7835 Intermediate Similarity NPC17578
0.7826 Intermediate Similarity NPC220478
0.7826 Intermediate Similarity NPC475181
0.7826 Intermediate Similarity NPC322159
0.7826 Intermediate Similarity NPC472974
0.7822 Intermediate Similarity NPC213366
0.7812 Intermediate Similarity NPC53685
0.7812 Intermediate Similarity NPC470697
0.7812 Intermediate Similarity NPC474555
0.7812 Intermediate Similarity NPC477439
0.78 Intermediate Similarity NPC308726
0.78 Intermediate Similarity NPC163249
0.78 Intermediate Similarity NPC119601
0.7791 Intermediate Similarity NPC175079
0.7789 Intermediate Similarity NPC472975
0.7789 Intermediate Similarity NPC99380
0.7789 Intermediate Similarity NPC470036
0.7789 Intermediate Similarity NPC174167
0.7778 Intermediate Similarity NPC117685
0.7778 Intermediate Similarity NPC476933
0.7778 Intermediate Similarity NPC327431
0.7778 Intermediate Similarity NPC174314
0.7766 Intermediate Similarity NPC474918
0.7766 Intermediate Similarity NPC5509
0.7755 Intermediate Similarity NPC18319
0.7755 Intermediate Similarity NPC121339
0.7753 Intermediate Similarity NPC2482
0.7753 Intermediate Similarity NPC18955
0.7745 Intermediate Similarity NPC478052
0.7732 Intermediate Similarity NPC318282
0.7732 Intermediate Similarity NPC477438
0.7732 Intermediate Similarity NPC469995
0.7732 Intermediate Similarity NPC280725
0.7732 Intermediate Similarity NPC174948
0.7732 Intermediate Similarity NPC173875
0.7732 Intermediate Similarity NPC477437
0.7727 Intermediate Similarity NPC476808
0.7723 Intermediate Similarity NPC95899
0.7723 Intermediate Similarity NPC131366
0.7717 Intermediate Similarity NPC255174
0.7717 Intermediate Similarity NPC79573
0.7717 Intermediate Similarity NPC133652
0.7717 Intermediate Similarity NPC197823
0.7717 Intermediate Similarity NPC90287
0.7717 Intermediate Similarity NPC32037
0.7714 Intermediate Similarity NPC324683
0.7708 Intermediate Similarity NPC263780
0.7708 Intermediate Similarity NPC169343
0.7708 Intermediate Similarity NPC472930
0.7708 Intermediate Similarity NPC115021
0.77 Intermediate Similarity NPC323441
0.77 Intermediate Similarity NPC207885
0.77 Intermediate Similarity NPC112613
0.77 Intermediate Similarity NPC163372
0.77 Intermediate Similarity NPC302537
0.77 Intermediate Similarity NPC470184
0.7692 Intermediate Similarity NPC105803
0.7692 Intermediate Similarity NPC258985
0.7692 Intermediate Similarity NPC53733
0.7692 Intermediate Similarity NPC87335
0.7684 Intermediate Similarity NPC474209
0.7684 Intermediate Similarity NPC253177
0.7684 Intermediate Similarity NPC8062
0.7684 Intermediate Similarity NPC475823
0.7684 Intermediate Similarity NPC198818
0.7684 Intermediate Similarity NPC213636
0.7684 Intermediate Similarity NPC51486
0.7684 Intermediate Similarity NPC477149
0.7684 Intermediate Similarity NPC48010
0.7684 Intermediate Similarity NPC477147
0.7684 Intermediate Similarity NPC280592
0.7677 Intermediate Similarity NPC147954
0.767 Intermediate Similarity NPC472925
0.767 Intermediate Similarity NPC475294
0.7667 Intermediate Similarity NPC44963
0.7667 Intermediate Similarity NPC225515
0.7667 Intermediate Similarity NPC474085
0.7667 Intermediate Similarity NPC472684
0.766 Intermediate Similarity NPC478261
0.766 Intermediate Similarity NPC471722
0.766 Intermediate Similarity NPC478259
0.766 Intermediate Similarity NPC478260
0.766 Intermediate Similarity NPC471724
0.7653 Intermediate Similarity NPC472733
0.7653 Intermediate Similarity NPC305483
0.7653 Intermediate Similarity NPC328162
0.7653 Intermediate Similarity NPC3772
0.7653 Intermediate Similarity NPC96859
0.7653 Intermediate Similarity NPC272411
0.7653 Intermediate Similarity NPC472734
0.7642 Intermediate Similarity NPC221144
0.764 Intermediate Similarity NPC281138
0.7634 Intermediate Similarity NPC72133
0.7634 Intermediate Similarity NPC94666
0.7634 Intermediate Similarity NPC194417
0.7629 Intermediate Similarity NPC245972
0.7629 Intermediate Similarity NPC84893
0.7629 Intermediate Similarity NPC196485
0.7629 Intermediate Similarity NPC471720
0.7629 Intermediate Similarity NPC476415
0.7629 Intermediate Similarity NPC474554
0.7624 Intermediate Similarity NPC56498
0.7624 Intermediate Similarity NPC165250
0.7619 Intermediate Similarity NPC29133
0.7609 Intermediate Similarity NPC120158
0.7609 Intermediate Similarity NPC475193
0.7609 Intermediate Similarity NPC473246
0.7604 Intermediate Similarity NPC471329
0.7604 Intermediate Similarity NPC190442
0.7604 Intermediate Similarity NPC477574
0.7604 Intermediate Similarity NPC26865
0.7604 Intermediate Similarity NPC233116
0.7604 Intermediate Similarity NPC63748
0.7604 Intermediate Similarity NPC296114
0.76 Intermediate Similarity NPC205899
0.76 Intermediate Similarity NPC307954
0.76 Intermediate Similarity NPC88198
0.76 Intermediate Similarity NPC46761
0.76 Intermediate Similarity NPC198880
0.7596 Intermediate Similarity NPC322903
0.7596 Intermediate Similarity NPC90946
0.7596 Intermediate Similarity NPC300614

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC113393 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
0.7753 Intermediate Similarity NPD4695 Discontinued
0.7727 Intermediate Similarity NPD3617 Approved
0.7579 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7449 Intermediate Similarity NPD7748 Approved
0.7447 Intermediate Similarity NPD5279 Phase 3
0.7374 Intermediate Similarity NPD5695 Phase 3
0.7292 Intermediate Similarity NPD6672 Approved
0.7292 Intermediate Similarity NPD5737 Approved
0.7263 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7263 Intermediate Similarity NPD3618 Phase 1
0.7245 Intermediate Similarity NPD7515 Phase 2
0.7234 Intermediate Similarity NPD3666 Approved
0.7234 Intermediate Similarity NPD3665 Phase 1
0.7234 Intermediate Similarity NPD4786 Approved
0.7234 Intermediate Similarity NPD3133 Approved
0.7228 Intermediate Similarity NPD6083 Phase 2
0.7228 Intermediate Similarity NPD6084 Phase 2
0.7228 Intermediate Similarity NPD7902 Approved
0.7216 Intermediate Similarity NPD4753 Phase 2
0.7216 Intermediate Similarity NPD5328 Approved
0.7207 Intermediate Similarity NPD7115 Discovery
0.7204 Intermediate Similarity NPD3667 Approved
0.7172 Intermediate Similarity NPD6399 Phase 3
0.7158 Intermediate Similarity NPD1694 Approved
0.7158 Intermediate Similarity NPD5329 Approved
0.7157 Intermediate Similarity NPD7638 Approved
0.7129 Intermediate Similarity NPD5221 Approved
0.7129 Intermediate Similarity NPD5222 Approved
0.7129 Intermediate Similarity NPD4697 Phase 3
0.7129 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7087 Intermediate Similarity NPD7640 Approved
0.7087 Intermediate Similarity NPD7639 Approved
0.7083 Intermediate Similarity NPD7146 Approved
0.7083 Intermediate Similarity NPD4694 Approved
0.7083 Intermediate Similarity NPD5690 Phase 2
0.7083 Intermediate Similarity NPD7334 Approved
0.7083 Intermediate Similarity NPD5330 Approved
0.7083 Intermediate Similarity NPD6684 Approved
0.7083 Intermediate Similarity NPD5280 Approved
0.7083 Intermediate Similarity NPD6409 Approved
0.7083 Intermediate Similarity NPD7521 Approved
0.7075 Intermediate Similarity NPD6675 Approved
0.7075 Intermediate Similarity NPD5739 Approved
0.7075 Intermediate Similarity NPD7128 Approved
0.7075 Intermediate Similarity NPD6402 Approved
0.7071 Intermediate Similarity NPD6411 Approved
0.7071 Intermediate Similarity NPD5693 Phase 1
0.7071 Intermediate Similarity NPD6079 Approved
0.7059 Intermediate Similarity NPD5173 Approved
0.7059 Intermediate Similarity NPD4755 Approved
0.7053 Intermediate Similarity NPD4197 Approved
0.7021 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.699 Remote Similarity NPD5696 Approved
0.699 Remote Similarity NPD4225 Approved
0.6952 Remote Similarity NPD5211 Phase 2
0.6952 Remote Similarity NPD7632 Discontinued
0.6944 Remote Similarity NPD7320 Approved
0.6944 Remote Similarity NPD6881 Approved
0.6944 Remote Similarity NPD6899 Approved
0.6939 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6939 Remote Similarity NPD6903 Approved
0.6931 Remote Similarity NPD5282 Discontinued
0.6931 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6931 Remote Similarity NPD7900 Approved
0.6923 Remote Similarity NPD4696 Approved
0.6923 Remote Similarity NPD4700 Approved
0.6923 Remote Similarity NPD5285 Approved
0.6923 Remote Similarity NPD5286 Approved
0.6907 Remote Similarity NPD4519 Discontinued
0.6907 Remote Similarity NPD4623 Approved
0.69 Remote Similarity NPD6050 Approved
0.6881 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6881 Remote Similarity NPD6373 Approved
0.6881 Remote Similarity NPD6372 Approved
0.6875 Remote Similarity NPD3668 Phase 3
0.6869 Remote Similarity NPD6080 Approved
0.6869 Remote Similarity NPD6673 Approved
0.6869 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6869 Remote Similarity NPD6101 Approved
0.6869 Remote Similarity NPD6904 Approved
0.6863 Remote Similarity NPD5210 Approved
0.6863 Remote Similarity NPD4629 Approved
0.6857 Remote Similarity NPD5223 Approved
0.6852 Remote Similarity NPD5697 Approved
0.6852 Remote Similarity NPD5701 Approved
0.6842 Remote Similarity NPD4221 Approved
0.6842 Remote Similarity NPD4223 Phase 3
0.6832 Remote Similarity NPD5779 Approved
0.6832 Remote Similarity NPD4202 Approved
0.6832 Remote Similarity NPD5778 Approved
0.6822 Remote Similarity NPD5141 Approved
0.6818 Remote Similarity NPD7102 Approved
0.6818 Remote Similarity NPD6883 Approved
0.6818 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6818 Remote Similarity NPD7290 Approved
0.6809 Remote Similarity NPD8259 Clinical (unspecified phase)
0.68 Remote Similarity NPD5785 Approved
0.68 Remote Similarity NPD5692 Phase 3
0.6792 Remote Similarity NPD5226 Approved
0.6792 Remote Similarity NPD4633 Approved
0.6792 Remote Similarity NPD5224 Approved
0.6792 Remote Similarity NPD5225 Approved
0.6789 Remote Similarity NPD6011 Approved
0.6757 Remote Similarity NPD6649 Approved
0.6757 Remote Similarity NPD6847 Approved
0.6757 Remote Similarity NPD6617 Approved
0.6757 Remote Similarity NPD6650 Approved
0.6757 Remote Similarity NPD8130 Phase 1
0.6757 Remote Similarity NPD6869 Approved
0.6757 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6737 Remote Similarity NPD4692 Approved
0.6737 Remote Similarity NPD4139 Approved
0.6733 Remote Similarity NPD5694 Approved
0.6729 Remote Similarity NPD5175 Approved
0.6729 Remote Similarity NPD5174 Approved
0.6729 Remote Similarity NPD4754 Approved
0.6727 Remote Similarity NPD6014 Approved
0.6727 Remote Similarity NPD6012 Approved
0.6727 Remote Similarity NPD6013 Approved
0.6696 Remote Similarity NPD6882 Approved
0.6696 Remote Similarity NPD8297 Approved
0.6667 Remote Similarity NPD4634 Approved
0.6667 Remote Similarity NPD3704 Approved
0.6667 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5133 Approved
0.6636 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6636 Remote Similarity NPD6686 Approved
0.6606 Remote Similarity NPD4767 Approved
0.6606 Remote Similarity NPD4768 Approved
0.6598 Remote Similarity NPD4788 Approved
0.6585 Remote Similarity NPD7260 Phase 2
0.6581 Remote Similarity NPD6059 Approved
0.6581 Remote Similarity NPD6054 Approved
0.6569 Remote Similarity NPD5284 Approved
0.6569 Remote Similarity NPD5281 Approved
0.6566 Remote Similarity NPD4689 Approved
0.6566 Remote Similarity NPD4690 Approved
0.6566 Remote Similarity NPD5205 Approved
0.6566 Remote Similarity NPD4693 Phase 3
0.6566 Remote Similarity NPD4138 Approved
0.6566 Remote Similarity NPD4688 Approved
0.6566 Remote Similarity NPD6098 Approved
0.6552 Remote Similarity NPD7341 Phase 2
0.6549 Remote Similarity NPD6053 Discontinued
0.6545 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6545 Remote Similarity NPD6412 Phase 2
0.6538 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6538 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6538 Remote Similarity NPD5654 Approved
0.6532 Remote Similarity NPD6845 Suspended
0.6522 Remote Similarity NPD6868 Approved
0.65 Remote Similarity NPD3573 Approved
0.6486 Remote Similarity NPD4729 Approved
0.6486 Remote Similarity NPD5128 Approved
0.6486 Remote Similarity NPD5168 Approved
0.6486 Remote Similarity NPD4730 Approved
0.6476 Remote Similarity NPD7614 Phase 1
0.6471 Remote Similarity NPD6370 Approved
0.6466 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6465 Remote Similarity NPD1696 Phase 3
0.6441 Remote Similarity NPD6319 Approved
0.6429 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6417 Remote Similarity NPD8328 Phase 3
0.6415 Remote Similarity NPD5959 Approved
0.641 Remote Similarity NPD6335 Approved
0.6408 Remote Similarity NPD8034 Phase 2
0.6408 Remote Similarity NPD8035 Phase 2
0.6387 Remote Similarity NPD6016 Approved
0.6387 Remote Similarity NPD6015 Approved
0.6379 Remote Similarity NPD6274 Approved
0.6374 Remote Similarity NPD4789 Approved
0.6373 Remote Similarity NPD6051 Approved
0.6372 Remote Similarity NPD5250 Approved
0.6372 Remote Similarity NPD5169 Approved
0.6372 Remote Similarity NPD5247 Approved
0.6372 Remote Similarity NPD5251 Approved
0.6372 Remote Similarity NPD5135 Approved
0.6372 Remote Similarity NPD5248 Approved
0.6372 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6372 Remote Similarity NPD5249 Phase 3
0.6364 Remote Similarity NPD7492 Approved
0.6356 Remote Similarity NPD7101 Approved
0.6356 Remote Similarity NPD7100 Approved
0.6354 Remote Similarity NPD7645 Phase 2
0.6348 Remote Similarity NPD4632 Approved
0.6344 Remote Similarity NPD5733 Approved
0.6333 Remote Similarity NPD5988 Approved
0.6325 Remote Similarity NPD6317 Approved
0.6322 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6321 Remote Similarity NPD7732 Phase 3
0.6316 Remote Similarity NPD5216 Approved
0.6316 Remote Similarity NPD5217 Approved
0.6316 Remote Similarity NPD5127 Approved
0.6316 Remote Similarity NPD5215 Approved
0.6311 Remote Similarity NPD6698 Approved
0.6311 Remote Similarity NPD4096 Approved
0.6311 Remote Similarity NPD5207 Approved
0.6311 Remote Similarity NPD46 Approved
0.6311 Remote Similarity NPD6616 Approved
0.6306 Remote Similarity NPD6008 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL1813343
ZINC  

Physicochemical Properties

Molecular Weight:  360.23
ALogP:  1.1271
MLogP:  3.44
XLogP:  5.311
# Rotatable Bonds:  10
Polar Surface Area:  63.6
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  26

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs