Natural Product: NPC472472

Natural Product ID:  NPC472472
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C22H34O3
Standard InCHIKey:  ROJXIFULGRJUGQ-CDNIQBMISA-N
Standard InCHI:  InChI=1S/C22H34O3/c1-12(2)18(24)10-8-13(3)16-11-19(25-15(5)23)22(6)17-9-7-14(4)20(17)21(16)22/h14,16-21,24H,1,3,7-11H2,2,4-6H3/t14-,16+,17+,18?,19-,20-,21+,22+/m1/s1
Canonical SMILES:  CC(=O)O[C@@H]1C[C@H]([C@@H]2[C@@]1(C)[C@H]1CC[C@H]([C@@H]21)C)C(=C)CCC(C(=C)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
NPO5780 Stoechospermum marginatum Species Dictyotaceae Eukaryota At a depth of 5–10 m, Gulf of Mannar near Mandapam coast (9° 16'N, 79° 12'E), Tamilnadu, India 2013-MAY PMID[25978960]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 35.09 ug/ml 22705001
NPT79 Organism Bacillus subtilis Bacillus subtilis IZ = 13.67 mm 15620238
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC = 50 ug/ml 20597485
NPT173 Organism Klebsiella pneumoniae Klebsiella pneumoniae MIC = 50 ug/ml 16562843
NPT19 Organism Escherichia coli Escherichia coli IZ = 15.67 mm 12762798
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 100 ug/ml PubChem BioAssay data set
NPT2 Others Unspecified IC50 = 157.08 ug/ml 20163893
NPT19 Organism Escherichia coli Escherichia coli MIC = 100 ug/ml 23570615
NPT1970 Cell Line THP-1 Homo sapiens IC50 = 58.09 ug/ml 12027749
NPT2 Others Unspecified IC50 = 104.27 ug/ml 20196571
NPT407 Cell Line COLO 205 Homo sapiens IC50 = 145.1 ug/ml 17346076
NPT173 Organism Klebsiella pneumoniae Klebsiella pneumoniae IZ = 19 mm 3543366
NPT729 Organism Micrococcus luteus Micrococcus luteus IZ = 16.33 mm 18625769

  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 NPC472472 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
0.8846 High Similarity NPC472473
0.8831 High Similarity NPC472471
0.8462 Intermediate Similarity NPC80622
0.8333 Intermediate Similarity NPC472466
0.8235 Intermediate Similarity NPC472468
0.8228 Intermediate Similarity NPC472470
0.8182 Intermediate Similarity NPC310643
0.8108 Intermediate Similarity NPC22301
0.8046 Intermediate Similarity NPC472467
0.7922 Intermediate Similarity NPC475517
0.7922 Intermediate Similarity NPC474524
0.7887 Intermediate Similarity NPC15152
0.7821 Intermediate Similarity NPC113639
0.7763 Intermediate Similarity NPC133873
0.7711 Intermediate Similarity NPC477667
0.7647 Intermediate Similarity NPC477668
0.7625 Intermediate Similarity NPC476439
0.7619 Intermediate Similarity NPC263974
0.76 Intermediate Similarity NPC308522
0.76 Intermediate Similarity NPC74885
0.759 Intermediate Similarity NPC472465
0.7568 Intermediate Similarity NPC477009
0.7568 Intermediate Similarity NPC238352
0.7564 Intermediate Similarity NPC234527
0.7564 Intermediate Similarity NPC14352
0.7556 Intermediate Similarity NPC472469
0.75 Intermediate Similarity NPC476317
0.75 Intermediate Similarity NPC162109
0.7471 Intermediate Similarity NPC160304
0.7442 Intermediate Similarity NPC80590
0.7442 Intermediate Similarity NPC168231
0.7432 Intermediate Similarity NPC309300
0.7407 Intermediate Similarity NPC186109
0.7381 Intermediate Similarity NPC170985
0.7375 Intermediate Similarity NPC313185
0.7368 Intermediate Similarity NPC477791
0.7356 Intermediate Similarity NPC471657
0.7356 Intermediate Similarity NPC45957
0.7349 Intermediate Similarity NPC206735
0.7342 Intermediate Similarity NPC472506
0.7308 Intermediate Similarity NPC254845
0.7303 Intermediate Similarity NPC219937
0.7303 Intermediate Similarity NPC194485
0.7303 Intermediate Similarity NPC123252
0.7303 Intermediate Similarity NPC53890
0.7294 Intermediate Similarity NPC245866
0.7294 Intermediate Similarity NPC5280
0.7273 Intermediate Similarity NPC183374
0.7273 Intermediate Similarity NPC224532
0.7273 Intermediate Similarity NPC211162
0.7262 Intermediate Similarity NPC126248
0.7253 Intermediate Similarity NPC90453
0.7253 Intermediate Similarity NPC39453
0.725 Intermediate Similarity NPC309178
0.725 Intermediate Similarity NPC471659
0.7241 Intermediate Similarity NPC472505
0.7241 Intermediate Similarity NPC56593
0.7222 Intermediate Similarity NPC471747
0.7215 Intermediate Similarity NPC164045
0.7215 Intermediate Similarity NPC471662
0.7209 Intermediate Similarity NPC165064
0.7204 Intermediate Similarity NPC475894
0.7191 Intermediate Similarity NPC116146
0.7191 Intermediate Similarity NPC232747
0.7191 Intermediate Similarity NPC473647
0.7191 Intermediate Similarity NPC24772
0.7191 Intermediate Similarity NPC155479
0.7176 Intermediate Similarity NPC472504
0.7159 Intermediate Similarity NPC134197
0.7143 Intermediate Similarity NPC26046
0.7143 Intermediate Similarity NPC258965
0.7143 Intermediate Similarity NPC156658
0.7143 Intermediate Similarity NPC470187
0.7125 Intermediate Similarity NPC329763
0.7123 Intermediate Similarity NPC9880
0.7123 Intermediate Similarity NPC87828
0.7123 Intermediate Similarity NPC230070
0.7111 Intermediate Similarity NPC54065
0.7111 Intermediate Similarity NPC297474
0.7105 Intermediate Similarity NPC19569
0.7093 Intermediate Similarity NPC245665
0.7093 Intermediate Similarity NPC111409
0.7093 Intermediate Similarity NPC260852
0.7093 Intermediate Similarity NPC128246
0.7089 Intermediate Similarity NPC4299
0.7079 Intermediate Similarity NPC183546
0.7079 Intermediate Similarity NPC294480
0.7073 Intermediate Similarity NPC38141
0.7067 Intermediate Similarity NPC474480
0.7065 Intermediate Similarity NPC7165
0.7051 Intermediate Similarity NPC167527
0.7045 Intermediate Similarity NPC70661
0.7045 Intermediate Similarity NPC475007
0.7045 Intermediate Similarity NPC474970
0.7045 Intermediate Similarity NPC212843
0.7033 Intermediate Similarity NPC29821
0.7033 Intermediate Similarity NPC133888
0.7033 Intermediate Similarity NPC45269
0.7033 Intermediate Similarity NPC293001
0.7033 Intermediate Similarity NPC235051
0.7033 Intermediate Similarity NPC57304
0.7033 Intermediate Similarity NPC35959
0.7033 Intermediate Similarity NPC171360
0.7033 Intermediate Similarity NPC63193
0.7033 Intermediate Similarity NPC130840
0.7027 Intermediate Similarity NPC66145
0.7024 Intermediate Similarity NPC242767
0.7013 Intermediate Similarity NPC469328
0.7013 Intermediate Similarity NPC162309
0.7011 Intermediate Similarity NPC299963
0.7011 Intermediate Similarity NPC222634
0.7 Intermediate Similarity NPC477215
0.7 Intermediate Similarity NPC472254
0.7 Intermediate Similarity NPC155935
0.7 Intermediate Similarity NPC476388
0.6989 Remote Similarity NPC476488
0.6989 Remote Similarity NPC241047
0.6989 Remote Similarity NPC476487
0.6988 Remote Similarity NPC138502
0.6988 Remote Similarity NPC260301
0.6988 Remote Similarity NPC40049
0.6988 Remote Similarity NPC307336
0.6974 Remote Similarity NPC219940
0.6966 Remote Similarity NPC167877
0.6966 Remote Similarity NPC312215
0.6962 Remote Similarity NPC101622
0.6957 Remote Similarity NPC243866
0.6957 Remote Similarity NPC37816
0.6951 Remote Similarity NPC185536
0.6933 Remote Similarity NPC83088
0.6933 Remote Similarity NPC147524
0.6932 Remote Similarity NPC284534
0.6932 Remote Similarity NPC473659
0.6932 Remote Similarity NPC474694
0.6932 Remote Similarity NPC245434
0.6932 Remote Similarity NPC204105
0.6932 Remote Similarity NPC300082
0.6932 Remote Similarity NPC475860
0.6932 Remote Similarity NPC283733
0.6923 Remote Similarity NPC123854
0.6923 Remote Similarity NPC477149
0.6923 Remote Similarity NPC35809
0.6923 Remote Similarity NPC136813
0.6923 Remote Similarity NPC477147
0.6915 Remote Similarity NPC292718
0.6915 Remote Similarity NPC111834
0.6915 Remote Similarity NPC169270
0.6915 Remote Similarity NPC306797
0.6914 Remote Similarity NPC310608
0.6905 Remote Similarity NPC27949
0.6905 Remote Similarity NPC472500
0.6905 Remote Similarity NPC477514
0.6905 Remote Similarity NPC260814
0.6905 Remote Similarity NPC39547
0.6905 Remote Similarity NPC472499
0.6905 Remote Similarity NPC475
0.6905 Remote Similarity NPC472502
0.6905 Remote Similarity NPC323249
0.6905 Remote Similarity NPC472501
0.6897 Remote Similarity NPC321385
0.6897 Remote Similarity NPC170862
0.6897 Remote Similarity NPC471037
0.6897 Remote Similarity NPC311070
0.6889 Remote Similarity NPC48824
0.6889 Remote Similarity NPC48866
0.6889 Remote Similarity NPC247406
0.6889 Remote Similarity NPC250687
0.6889 Remote Similarity NPC207114
0.6889 Remote Similarity NPC16377
0.6889 Remote Similarity NPC254572
0.6889 Remote Similarity NPC229407
0.6889 Remote Similarity NPC217983
0.6889 Remote Similarity NPC255176
0.6883 Remote Similarity NPC300442
0.6882 Remote Similarity NPC474922
0.6882 Remote Similarity NPC3359
0.6875 Remote Similarity NPC18543
0.6867 Remote Similarity NPC126969
0.6867 Remote Similarity NPC471658
0.6867 Remote Similarity NPC279537
0.6867 Remote Similarity NPC476601
0.686 Remote Similarity NPC316844
0.686 Remote Similarity NPC471661
0.686 Remote Similarity NPC232625
0.686 Remote Similarity NPC47031
0.686 Remote Similarity NPC88735
0.686 Remote Similarity NPC77003
0.6854 Remote Similarity NPC137253
0.6854 Remote Similarity NPC469994
0.6854 Remote Similarity NPC12774
0.6848 Remote Similarity NPC154101
0.6848 Remote Similarity NPC249034
0.6848 Remote Similarity NPC234335
0.6842 Remote Similarity NPC107243
0.6842 Remote Similarity NPC477949
0.6842 Remote Similarity NPC469432
0.6842 Remote Similarity NPC231751
0.6829 Remote Similarity NPC71152
0.6829 Remote Similarity NPC476736
0.6824 Remote Similarity NPC153987

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472472 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
0.7529 Intermediate Similarity NPD6082 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5331 Approved
0.75 Intermediate Similarity NPD5362 Discontinued
0.75 Intermediate Similarity NPD5332 Approved
0.747 Intermediate Similarity NPD4790 Discontinued
0.7143 Intermediate Similarity NPD5790 Clinical (unspecified phase)
0.7108 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.6941 Remote Similarity NPD4820 Approved
0.6941 Remote Similarity NPD4821 Approved
0.6941 Remote Similarity NPD4822 Approved
0.6941 Remote Similarity NPD4819 Approved
0.6905 Remote Similarity NPD4268 Approved
0.6905 Remote Similarity NPD4271 Approved
0.6782 Remote Similarity NPD4269 Approved
0.6782 Remote Similarity NPD4270 Approved
0.6782 Remote Similarity NPD6435 Approved
0.6778 Remote Similarity NPD4250 Approved
0.6778 Remote Similarity NPD4251 Approved
0.6742 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6739 Remote Similarity NPD5785 Approved
0.6705 Remote Similarity NPD6695 Phase 3
0.6705 Remote Similarity NPD7154 Phase 3
0.6703 Remote Similarity NPD6903 Approved
0.6667 Remote Similarity NPD4249 Approved
0.6667 Remote Similarity NPD5786 Approved
0.6667 Remote Similarity NPD5369 Approved
0.6667 Remote Similarity NPD3198 Approved
0.6667 Remote Similarity NPD7637 Suspended
0.663 Remote Similarity NPD6051 Approved
0.6629 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6628 Remote Similarity NPD6929 Approved
0.6627 Remote Similarity NPD6924 Approved
0.6627 Remote Similarity NPD6926 Approved
0.6556 Remote Similarity NPD5363 Approved
0.6552 Remote Similarity NPD6931 Approved
0.6552 Remote Similarity NPD5368 Approved
0.6552 Remote Similarity NPD6930 Phase 2
0.6552 Remote Similarity NPD4252 Approved
0.6531 Remote Similarity NPD7640 Approved
0.6531 Remote Similarity NPD7639 Approved
0.6517 Remote Similarity NPD4788 Approved
0.6495 Remote Similarity NPD6084 Phase 2
0.6495 Remote Similarity NPD6083 Phase 2
0.6489 Remote Similarity NPD8034 Phase 2
0.6489 Remote Similarity NPD8035 Phase 2
0.6484 Remote Similarity NPD7521 Approved
0.6484 Remote Similarity NPD7334 Approved
0.6484 Remote Similarity NPD5330 Approved
0.6484 Remote Similarity NPD6409 Approved
0.6484 Remote Similarity NPD7146 Approved
0.6484 Remote Similarity NPD6684 Approved
0.6471 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6471 Remote Similarity NPD6933 Approved
0.6444 Remote Similarity NPD5766 Clinical (unspecified phase)
0.6429 Remote Similarity NPD7638 Approved
0.6421 Remote Similarity NPD6399 Phase 3
0.6413 Remote Similarity NPD7750 Discontinued
0.6413 Remote Similarity NPD7524 Approved
0.6408 Remote Similarity NPD7320 Approved
0.6395 Remote Similarity NPD5776 Phase 2
0.6395 Remote Similarity NPD6925 Approved
0.6353 Remote Similarity NPD6942 Approved
0.6353 Remote Similarity NPD7339 Approved
0.6344 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6341 Remote Similarity NPD6922 Approved
0.6341 Remote Similarity NPD6923 Approved
0.6322 Remote Similarity NPD7145 Approved
0.6289 Remote Similarity NPD5695 Phase 3
0.6265 Remote Similarity NPD7144 Approved
0.6265 Remote Similarity NPD7143 Approved
0.6264 Remote Similarity NPD4786 Approved
0.6264 Remote Similarity NPD3133 Approved
0.6264 Remote Similarity NPD3665 Phase 1
0.6264 Remote Similarity NPD3666 Approved
0.6237 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6214 Remote Similarity NPD6675 Approved
0.6214 Remote Similarity NPD7128 Approved
0.6214 Remote Similarity NPD6402 Approved
0.6214 Remote Similarity NPD5739 Approved
0.6196 Remote Similarity NPD6893 Approved
0.619 Remote Similarity NPD7152 Approved
0.619 Remote Similarity NPD7151 Approved
0.619 Remote Similarity NPD7150 Approved
0.619 Remote Similarity NPD4243 Approved
0.618 Remote Similarity NPD7525 Registered
0.618 Remote Similarity NPD7514 Phase 3
0.6163 Remote Similarity NPD3702 Approved
0.6146 Remote Similarity NPD7087 Discontinued
0.6136 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6129 Remote Similarity NPD6098 Approved
0.6111 Remote Similarity NPD6902 Approved
0.61 Remote Similarity NPD5696 Approved
0.6095 Remote Similarity NPD6881 Approved
0.6095 Remote Similarity NPD6899 Approved
0.6087 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6078 Remote Similarity NPD7632 Discontinued
0.6067 Remote Similarity NPD4195 Approved
0.6061 Remote Similarity NPD4792 Clinical (unspecified phase)
0.6047 Remote Similarity NPD4785 Approved
0.6047 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6047 Remote Similarity NPD4784 Approved
0.6044 Remote Similarity NPD3667 Approved
0.6038 Remote Similarity NPD6372 Approved
0.6038 Remote Similarity NPD6373 Approved
0.6023 Remote Similarity NPD6932 Approved
0.6019 Remote Similarity NPD6053 Discontinued
0.6 Remote Similarity NPD4748 Discontinued
0.6 Remote Similarity NPD5777 Approved
0.6 Remote Similarity NPD7332 Phase 2
0.6 Remote Similarity NPD5737 Approved
0.6 Remote Similarity NPD6672 Approved
0.6 Remote Similarity NPD5701 Approved
0.6 Remote Similarity NPD5697 Approved
0.6 Remote Similarity NPD7509 Discontinued
0.5981 Remote Similarity NPD6883 Approved
0.5981 Remote Similarity NPD6371 Approved
0.5981 Remote Similarity NPD7290 Approved
0.5981 Remote Similarity NPD7102 Approved
0.5979 Remote Similarity NPD6411 Approved
0.596 Remote Similarity NPD1698 Clinical (unspecified phase)
0.596 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5957 Remote Similarity NPD5279 Phase 3
0.5943 Remote Similarity NPD6011 Approved
0.5941 Remote Similarity NPD4225 Approved
0.5938 Remote Similarity NPD6080 Approved
0.5938 Remote Similarity NPD6904 Approved
0.5938 Remote Similarity NPD6673 Approved
0.5938 Remote Similarity NPD4753 Phase 2
0.5938 Remote Similarity NPD5328 Approved
0.5934 Remote Similarity NPD6898 Phase 1
0.5926 Remote Similarity NPD6847 Approved
0.5926 Remote Similarity NPD8130 Phase 1
0.5926 Remote Similarity NPD6649 Approved
0.5926 Remote Similarity NPD6869 Approved
0.5926 Remote Similarity NPD6617 Approved
0.5926 Remote Similarity NPD6650 Approved
0.5926 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5918 Remote Similarity NPD5778 Approved
0.5918 Remote Similarity NPD5779 Approved
0.5918 Remote Similarity NPD4202 Approved
0.5909 Remote Similarity NPD6117 Approved
0.5893 Remote Similarity NPD7328 Approved
0.5893 Remote Similarity NPD7327 Approved
0.5889 Remote Similarity NPD6683 Phase 2
0.5888 Remote Similarity NPD6013 Approved
0.5888 Remote Similarity NPD6012 Approved
0.5888 Remote Similarity NPD6014 Approved
0.5882 Remote Similarity NPD4244 Approved
0.5882 Remote Similarity NPD4245 Approved
0.5876 Remote Similarity NPD5207 Approved
0.5872 Remote Similarity NPD8297 Approved
0.5872 Remote Similarity NPD6882 Approved
0.587 Remote Similarity NPD4221 Approved
0.587 Remote Similarity NPD4223 Phase 3
0.5854 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5851 Remote Similarity NPD5329 Approved
0.5843 Remote Similarity NPD6116 Phase 1
0.5841 Remote Similarity NPD7516 Approved
0.5833 Remote Similarity NPD5208 Approved
0.5824 Remote Similarity NPD6928 Phase 2
0.5816 Remote Similarity NPD6050 Approved
0.5816 Remote Similarity NPD5693 Phase 1
0.5816 Remote Similarity NPD5284 Approved
0.5816 Remote Similarity NPD6079 Approved
0.5816 Remote Similarity NPD5281 Approved
0.5795 Remote Similarity NPD5275 Approved
0.5795 Remote Similarity NPD4190 Phase 3
0.5795 Remote Similarity NPD8264 Approved
0.5789 Remote Similarity NPD3729 Clinical (unspecified phase)
0.5789 Remote Similarity NPD8377 Approved
0.5789 Remote Similarity NPD8294 Approved
0.5789 Remote Similarity NPD3618 Phase 1
0.5778 Remote Similarity NPD4238 Approved
0.5778 Remote Similarity NPD6118 Approved
0.5778 Remote Similarity NPD6114 Approved
0.5778 Remote Similarity NPD6697 Approved
0.5778 Remote Similarity NPD6115 Approved
0.5778 Remote Similarity NPD4802 Phase 2
0.5773 Remote Similarity NPD1695 Approved
0.5773 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5773 Remote Similarity NPD6101 Approved
0.5773 Remote Similarity NPD5370 Suspended
0.5769 Remote Similarity NPD5211 Phase 2
0.5765 Remote Similarity NPD3698 Phase 2
0.5761 Remote Similarity NPD857 Phase 3
0.5745 Remote Similarity NPD4197 Approved
0.5739 Remote Similarity NPD8380 Approved
0.5739 Remote Similarity NPD8296 Approved
0.5739 Remote Similarity NPD8379 Approved
0.5739 Remote Similarity NPD8033 Approved
0.5739 Remote Similarity NPD8335 Approved
0.5739 Remote Similarity NPD8378 Approved
0.5714 Remote Similarity NPD7838 Discovery
0.5714 Remote Similarity NPD5692 Phase 3
0.5714 Remote Similarity NPD7645 Phase 2
0.5701 Remote Similarity NPD6412 Phase 2
0.5701 Remote Similarity NPD6685 Approved
0.5701 Remote Similarity NPD7899 Clinical (unspecified phase)
0.57 Remote Similarity NPD6001 Approved
0.57 Remote Similarity NPD7748 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3425792
ZINC  

Physicochemical Properties

Molecular Weight:  346.25
ALogP:  1.7365
MLogP:  3.55
XLogP:  4.719
# Rotatable Bonds:  12
Polar Surface Area:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  25

Download Data

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