Natural Product: NPC469629

Natural Product ID:  NPC469629
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C19H22O5
Standard InCHIKey:  DIIDNULUYBIJPD-YCXUOKDVSA-N
Standard InCHI:  InChI=1S/C19H22O5/c1-8(2)9-4-10(20)6-19-11(5-9)13-14-12(23-17(13)22)7-18(3,24-19)15(14)16(19)21/h9,11-15H,1,4-7H2,2-3H3/t9-,11-,12-,13+,14+,15+,18?,19-/m1/s1
Canonical SMILES:  O=C1C[C@H](C[C@H]2[C@@]3(C1)OC1([C@H](C3=O)[C@@H]3[C@H]2C(=O)O[C@@H]3C1)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
NPO23707 Sinularia gyrosa Species Alcyoniidae Eukaryota PMID[20430633]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus ED50 > 20 ug/ml PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens ED50 > 20 ug/ml DrugMatrix in vivo data: Hematology
NPT1750 Organism Human herpesvirus 5 Human herpesvirus 5 ED50 > 50 ug/ml 16872140
NPT81 Cell Line A549 Homo sapiens ED50 > 20 ug/ml 21875800

  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 NPC469629 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
0.9688 High Similarity NPC304624
0.9688 High Similarity NPC474053
0.8037 Intermediate Similarity NPC190867
0.7876 Intermediate Similarity NPC54739
0.7788 Intermediate Similarity NPC300051
0.7768 Intermediate Similarity NPC40608
0.76 Intermediate Similarity NPC475491
0.76 Intermediate Similarity NPC469626
0.757 Intermediate Similarity NPC108371
0.7568 Intermediate Similarity NPC469508
0.7549 Intermediate Similarity NPC11611
0.7544 Intermediate Similarity NPC285086
0.7524 Intermediate Similarity NPC163228
0.7523 Intermediate Similarity NPC216114
0.7523 Intermediate Similarity NPC469985
0.75 Intermediate Similarity NPC39683
0.7477 Intermediate Similarity NPC201908
0.7477 Intermediate Similarity NPC176949
0.7455 Intermediate Similarity NPC84928
0.7455 Intermediate Similarity NPC98603
0.7455 Intermediate Similarity NPC244247
0.7434 Intermediate Similarity NPC98633
0.7429 Intermediate Similarity NPC476722
0.7404 Intermediate Similarity NPC191339
0.7404 Intermediate Similarity NPC286341
0.7404 Intermediate Similarity NPC165180
0.7395 Intermediate Similarity NPC470921
0.7391 Intermediate Similarity NPC312017
0.7391 Intermediate Similarity NPC9848
0.7391 Intermediate Similarity NPC52634
0.7387 Intermediate Similarity NPC37600
0.7387 Intermediate Similarity NPC50535
0.7383 Intermediate Similarity NPC469810
0.7383 Intermediate Similarity NPC253586
0.7368 Intermediate Similarity NPC470281
0.7364 Intermediate Similarity NPC266
0.7339 Intermediate Similarity NPC295276
0.7321 Intermediate Similarity NPC251824
0.7321 Intermediate Similarity NPC471246
0.7321 Intermediate Similarity NPC86852
0.7315 Intermediate Similarity NPC470188
0.7311 Intermediate Similarity NPC142882
0.7304 Intermediate Similarity NPC471933
0.7297 Intermediate Similarity NPC473526
0.7297 Intermediate Similarity NPC473701
0.7297 Intermediate Similarity NPC474558
0.7297 Intermediate Similarity NPC47281
0.729 Intermediate Similarity NPC118159
0.7288 Intermediate Similarity NPC106644
0.7288 Intermediate Similarity NPC475372
0.7282 Intermediate Similarity NPC53158
0.7282 Intermediate Similarity NPC191221
0.7281 Intermediate Similarity NPC255655
0.7281 Intermediate Similarity NPC98069
0.7281 Intermediate Similarity NPC49730
0.7257 Intermediate Similarity NPC255082
0.7257 Intermediate Similarity NPC9013
0.7257 Intermediate Similarity NPC211224
0.7248 Intermediate Similarity NPC267921
0.7238 Intermediate Similarity NPC470230
0.7238 Intermediate Similarity NPC469627
0.7238 Intermediate Similarity NPC474065
0.7232 Intermediate Similarity NPC285927
0.7232 Intermediate Similarity NPC474101
0.7232 Intermediate Similarity NPC28791
0.7232 Intermediate Similarity NPC475571
0.7232 Intermediate Similarity NPC295366
0.7227 Intermediate Similarity NPC312536
0.7222 Intermediate Similarity NPC111187
0.7222 Intermediate Similarity NPC96839
0.7222 Intermediate Similarity NPC190080
0.7212 Intermediate Similarity NPC472872
0.7207 Intermediate Similarity NPC140723
0.7207 Intermediate Similarity NPC87927
0.7207 Intermediate Similarity NPC36321
0.7182 Intermediate Similarity NPC121218
0.7182 Intermediate Similarity NPC52899
0.7182 Intermediate Similarity NPC253886
0.7182 Intermediate Similarity NPC46848
0.7182 Intermediate Similarity NPC163963
0.7182 Intermediate Similarity NPC289148
0.7182 Intermediate Similarity NPC471767
0.717 Intermediate Similarity NPC475788
0.7168 Intermediate Similarity NPC220974
0.7168 Intermediate Similarity NPC88833
0.7168 Intermediate Similarity NPC96333
0.7167 Intermediate Similarity NPC317635
0.7167 Intermediate Similarity NPC329008
0.7167 Intermediate Similarity NPC109973
0.7156 Intermediate Similarity NPC471038
0.7156 Intermediate Similarity NPC89099
0.7156 Intermediate Similarity NPC469986
0.7156 Intermediate Similarity NPC474793
0.7156 Intermediate Similarity NPC474724
0.7156 Intermediate Similarity NPC476294
0.7143 Intermediate Similarity NPC29705
0.7143 Intermediate Similarity NPC470420
0.7143 Intermediate Similarity NPC13149
0.713 Intermediate Similarity NPC91771
0.713 Intermediate Similarity NPC130302
0.713 Intermediate Similarity NPC470387
0.713 Intermediate Similarity NPC124053
0.713 Intermediate Similarity NPC142529
0.7129 Intermediate Similarity NPC111409
0.7119 Intermediate Similarity NPC207217
0.7117 Intermediate Similarity NPC275990
0.7117 Intermediate Similarity NPC246736
0.7117 Intermediate Similarity NPC88203
0.7117 Intermediate Similarity NPC124544
0.7117 Intermediate Similarity NPC214946
0.7117 Intermediate Similarity NPC105725
0.7117 Intermediate Similarity NPC49393
0.7117 Intermediate Similarity NPC148628
0.7117 Intermediate Similarity NPC286519
0.7117 Intermediate Similarity NPC76866
0.7117 Intermediate Similarity NPC250594
0.7117 Intermediate Similarity NPC475750
0.7117 Intermediate Similarity NPC304832
0.7117 Intermediate Similarity NPC170615
0.7115 Intermediate Similarity NPC315911
0.7105 Intermediate Similarity NPC29827
0.7105 Intermediate Similarity NPC117604
0.7103 Intermediate Similarity NPC224410
0.7103 Intermediate Similarity NPC476716
0.7103 Intermediate Similarity NPC100257
0.7103 Intermediate Similarity NPC475118
0.7103 Intermediate Similarity NPC470424
0.7091 Intermediate Similarity NPC156324
0.7091 Intermediate Similarity NPC287676
0.7091 Intermediate Similarity NPC293866
0.7091 Intermediate Similarity NPC55503
0.7087 Intermediate Similarity NPC477441
0.7087 Intermediate Similarity NPC243746
0.7087 Intermediate Similarity NPC304558
0.7083 Intermediate Similarity NPC472933
0.708 Intermediate Similarity NPC196528
0.708 Intermediate Similarity NPC291643
0.708 Intermediate Similarity NPC265127
0.7069 Intermediate Similarity NPC94650
0.7069 Intermediate Similarity NPC157476
0.7069 Intermediate Similarity NPC472003
0.7069 Intermediate Similarity NPC471251
0.7064 Intermediate Similarity NPC111348
0.7064 Intermediate Similarity NPC10864
0.7063 Intermediate Similarity NPC473838
0.7063 Intermediate Similarity NPC475389
0.7059 Intermediate Similarity NPC473656
0.7054 Intermediate Similarity NPC159442
0.7054 Intermediate Similarity NPC139347
0.7054 Intermediate Similarity NPC96217
0.7048 Intermediate Similarity NPC474679
0.7048 Intermediate Similarity NPC471043
0.7043 Intermediate Similarity NPC471934
0.7043 Intermediate Similarity NPC471250
0.7037 Intermediate Similarity NPC476053
0.7037 Intermediate Similarity NPC470229
0.7037 Intermediate Similarity NPC205173
0.7037 Intermediate Similarity NPC470232
0.7034 Intermediate Similarity NPC123117
0.7027 Intermediate Similarity NPC236585
0.7027 Intermediate Similarity NPC148279
0.7019 Intermediate Similarity NPC24728
0.7019 Intermediate Similarity NPC270270
0.7018 Intermediate Similarity NPC61071
0.7018 Intermediate Similarity NPC44063
0.701 Intermediate Similarity NPC471491
0.7009 Intermediate Similarity NPC476189
0.7009 Intermediate Similarity NPC60386
0.7009 Intermediate Similarity NPC473273
0.7009 Intermediate Similarity NPC473234
0.7009 Intermediate Similarity NPC153590
0.7009 Intermediate Similarity NPC308656
0.7009 Intermediate Similarity NPC472874
0.7009 Intermediate Similarity NPC473352
0.7009 Intermediate Similarity NPC280782
0.7009 Intermediate Similarity NPC473263
0.7 Intermediate Similarity NPC271387
0.7 Intermediate Similarity NPC477653
0.7 Intermediate Similarity NPC20479
0.7 Intermediate Similarity NPC472028
0.7 Intermediate Similarity NPC98837
0.7 Intermediate Similarity NPC153792
0.7 Intermediate Similarity NPC16911
0.7 Intermediate Similarity NPC38471
0.7 Intermediate Similarity NPC162459
0.7 Intermediate Similarity NPC156658
0.7 Intermediate Similarity NPC38296
0.7 Intermediate Similarity NPC258965
0.7 Intermediate Similarity NPC253995
0.7 Intermediate Similarity NPC28864
0.7 Intermediate Similarity NPC78427
0.6992 Remote Similarity NPC471392
0.6992 Remote Similarity NPC129992
0.6991 Remote Similarity NPC101842
0.6991 Remote Similarity NPC88469
0.6991 Remote Similarity NPC228669
0.6991 Remote Similarity NPC328737
0.6991 Remote Similarity NPC202793
0.6991 Remote Similarity NPC96268
0.6991 Remote Similarity NPC310586

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469629 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
0.75 Intermediate Similarity NPD1700 Approved
0.7387 Intermediate Similarity NPD6008 Approved
0.7193 Intermediate Similarity NPD6372 Approved
0.7193 Intermediate Similarity NPD6373 Approved
0.7105 Intermediate Similarity NPD7320 Approved
0.7097 Intermediate Similarity NPD7078 Approved
0.708 Intermediate Similarity NPD6402 Approved
0.708 Intermediate Similarity NPD6675 Approved
0.708 Intermediate Similarity NPD5739 Approved
0.708 Intermediate Similarity NPD7128 Approved
0.7073 Intermediate Similarity NPD7492 Approved
0.7069 Intermediate Similarity NPD6650 Approved
0.7069 Intermediate Similarity NPD6649 Approved
0.7025 Intermediate Similarity NPD6319 Approved
0.7025 Intermediate Similarity NPD6054 Approved
0.7025 Intermediate Similarity NPD6059 Approved
0.7018 Intermediate Similarity NPD5701 Approved
0.7018 Intermediate Similarity NPD5697 Approved
0.7016 Intermediate Similarity NPD6616 Approved
0.6967 Remote Similarity NPD6015 Approved
0.6967 Remote Similarity NPD6016 Approved
0.696 Remote Similarity NPD8293 Discontinued
0.6957 Remote Similarity NPD6881 Approved
0.6957 Remote Similarity NPD6899 Approved
0.6911 Remote Similarity NPD6370 Approved
0.6911 Remote Similarity NPD5988 Approved
0.6905 Remote Similarity NPD7736 Approved
0.6897 Remote Similarity NPD6012 Approved
0.6897 Remote Similarity NPD6013 Approved
0.6897 Remote Similarity NPD6014 Approved
0.6847 Remote Similarity NPD5696 Approved
0.6838 Remote Similarity NPD7290 Approved
0.6838 Remote Similarity NPD6883 Approved
0.6838 Remote Similarity NPD7102 Approved
0.681 Remote Similarity NPD6011 Approved
0.678 Remote Similarity NPD6847 Approved
0.678 Remote Similarity NPD6869 Approved
0.678 Remote Similarity NPD8130 Phase 1
0.678 Remote Similarity NPD6617 Approved
0.6723 Remote Similarity NPD6882 Approved
0.6723 Remote Similarity NPD8297 Approved
0.6667 Remote Similarity NPD4632 Approved
0.6639 Remote Similarity NPD6009 Approved
0.6639 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6607 Remote Similarity NPD4755 Approved
0.6606 Remote Similarity NPD8035 Phase 2
0.6606 Remote Similarity NPD8034 Phase 2
0.6577 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6577 Remote Similarity NPD5695 Phase 3
0.656 Remote Similarity NPD5983 Phase 2
0.6557 Remote Similarity NPD6274 Approved
0.6555 Remote Similarity NPD4634 Approved
0.6525 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6512 Remote Similarity NPD6033 Approved
0.6491 Remote Similarity NPD4696 Approved
0.6491 Remote Similarity NPD4700 Approved
0.6491 Remote Similarity NPD5285 Approved
0.6491 Remote Similarity NPD5286 Approved
0.646 Remote Similarity NPD6083 Phase 2
0.646 Remote Similarity NPD6084 Phase 2
0.6457 Remote Similarity NPD7604 Phase 2
0.6449 Remote Similarity NPD6098 Approved
0.6446 Remote Similarity NPD6053 Discontinued
0.6441 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6429 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6422 Remote Similarity NPD1695 Approved
0.6422 Remote Similarity NPD6904 Approved
0.6422 Remote Similarity NPD6673 Approved
0.6422 Remote Similarity NPD6080 Approved
0.641 Remote Similarity NPD4057 Clinical (unspecified phase)
0.641 Remote Similarity NPD4056 Clinical (unspecified phase)
0.64 Remote Similarity NPD7101 Approved
0.64 Remote Similarity NPD7100 Approved
0.6396 Remote Similarity NPD6399 Phase 3
0.6379 Remote Similarity NPD5211 Phase 2
0.6379 Remote Similarity NPD4633 Approved
0.6379 Remote Similarity NPD5225 Approved
0.6379 Remote Similarity NPD5224 Approved
0.6379 Remote Similarity NPD5226 Approved
0.6371 Remote Similarity NPD6317 Approved
0.6364 Remote Similarity NPD5692 Phase 3
0.6357 Remote Similarity NPD6336 Discontinued
0.6339 Remote Similarity NPD6001 Approved
0.633 Remote Similarity NPD6672 Approved
0.633 Remote Similarity NPD5737 Approved
0.6325 Remote Similarity NPD5175 Approved
0.6325 Remote Similarity NPD5174 Approved
0.632 Remote Similarity NPD6335 Approved
0.632 Remote Similarity NPD6313 Approved
0.632 Remote Similarity NPD6314 Approved
0.6306 Remote Similarity NPD5693 Phase 1
0.6306 Remote Similarity NPD5694 Approved
0.6306 Remote Similarity NPD6050 Approved
0.6299 Remote Similarity NPD6909 Approved
0.6299 Remote Similarity NPD6908 Approved
0.6293 Remote Similarity NPD5223 Approved
0.6271 Remote Similarity NPD5141 Approved
0.6228 Remote Similarity NPD4697 Phase 3
0.6226 Remote Similarity NPD6435 Approved
0.6218 Remote Similarity NPD4768 Approved
0.6218 Remote Similarity NPD4767 Approved
0.6216 Remote Similarity NPD5207 Approved
0.6212 Remote Similarity NPD7319 Approved
0.6195 Remote Similarity NPD5282 Discontinued
0.6186 Remote Similarity NPD4754 Approved
0.6182 Remote Similarity NPD6903 Approved
0.6147 Remote Similarity NPD5330 Approved
0.6147 Remote Similarity NPD6684 Approved
0.6147 Remote Similarity NPD7146 Approved
0.6147 Remote Similarity NPD7334 Approved
0.6147 Remote Similarity NPD6409 Approved
0.6147 Remote Similarity NPD7521 Approved
0.614 Remote Similarity NPD4629 Approved
0.614 Remote Similarity NPD5210 Approved
0.6116 Remote Similarity NPD4729 Approved
0.6116 Remote Similarity NPD4730 Approved
0.6116 Remote Similarity NPD5128 Approved
0.6107 Remote Similarity NPD7507 Approved
0.6087 Remote Similarity NPD6334 Approved
0.6087 Remote Similarity NPD6333 Approved
0.6082 Remote Similarity NPD9496 Clinical (unspecified phase)
0.6077 Remote Similarity NPD8328 Phase 3
0.6061 Remote Similarity NPD229 Approved
0.6055 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6053 Remote Similarity NPD7900 Approved
0.6053 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6038 Remote Similarity NPD5368 Approved
0.6036 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6033 Remote Similarity NPD6614 Approved
0.6016 Remote Similarity NPD5250 Approved
0.6016 Remote Similarity NPD5251 Approved
0.6016 Remote Similarity NPD5249 Phase 3
0.6016 Remote Similarity NPD5248 Approved
0.6016 Remote Similarity NPD5247 Approved
0.6 Remote Similarity NPD5786 Approved
0.6 Remote Similarity NPD5654 Approved
0.6 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5984 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5983 Remote Similarity NPD7638 Approved
0.5982 Remote Similarity NPD4753 Phase 2
0.5981 Remote Similarity NPD5369 Approved
0.5968 Remote Similarity NPD5217 Approved
0.5968 Remote Similarity NPD5215 Approved
0.5968 Remote Similarity NPD5216 Approved
0.5965 Remote Similarity NPD4202 Approved
0.5948 Remote Similarity NPD5222 Approved
0.5948 Remote Similarity NPD5221 Approved
0.5948 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5932 Remote Similarity NPD7639 Approved
0.5932 Remote Similarity NPD7640 Approved
0.5926 Remote Similarity NPD5956 Approved
0.5923 Remote Similarity NPD6921 Approved
0.5906 Remote Similarity NPD6868 Approved
0.5902 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5897 Remote Similarity NPD7902 Approved
0.5897 Remote Similarity NPD5959 Approved
0.5897 Remote Similarity NPD5173 Approved
0.5893 Remote Similarity NPD5208 Approved
0.5887 Remote Similarity NPD5169 Approved
0.5887 Remote Similarity NPD6371 Approved
0.5887 Remote Similarity NPD5134 Clinical (unspecified phase)
0.5887 Remote Similarity NPD5135 Approved
0.5877 Remote Similarity NPD5281 Approved
0.5877 Remote Similarity NPD5284 Approved
0.5873 Remote Similarity NPD8133 Approved
0.5859 Remote Similarity NPD7115 Discovery
0.5856 Remote Similarity NPD4249 Approved
0.5841 Remote Similarity NPD5328 Approved
0.584 Remote Similarity NPD5127 Approved
0.5826 Remote Similarity NPD5778 Approved
0.5826 Remote Similarity NPD5779 Approved
0.5804 Remote Similarity NPD4250 Approved
0.5804 Remote Similarity NPD4251 Approved
0.5804 Remote Similarity NPD3573 Approved
0.5785 Remote Similarity NPD6052 Approved
0.5778 Remote Similarity NPD8337 Approved
0.5778 Remote Similarity NPD8336 Approved
0.5772 Remote Similarity NPD6412 Phase 2
0.576 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5739 Remote Similarity NPD6079 Approved
0.5738 Remote Similarity NPD8170 Clinical (unspecified phase)
0.5728 Remote Similarity NPD5777 Approved
0.5727 Remote Similarity NPD4788 Approved
0.5725 Remote Similarity NPD8338 Approved
0.5714 Remote Similarity NPD3618 Phase 1
0.5714 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5714 Remote Similarity NPD3702 Approved
0.5703 Remote Similarity NPD5167 Approved
0.5702 Remote Similarity NPD6101 Approved
0.5702 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5701 Remote Similarity NPD6118 Approved
0.5701 Remote Similarity NPD4802 Phase 2
0.5701 Remote Similarity NPD6114 Approved
0.5701 Remote Similarity NPD6697 Approved
0.5701 Remote Similarity NPD6115 Approved
0.5701 Remote Similarity NPD4238 Approved
0.5688 Remote Similarity NPD1779 Approved
0.5688 Remote Similarity NPD1780 Approved
0.568 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5676 Remote Similarity NPD4197 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL1094868
ZINC  

Physicochemical Properties

Molecular Weight:  330.15
ALogP:  -0.6197
MLogP:  3
XLogP:  0.271
# Rotatable Bonds:  3
Polar Surface Area:  69.67
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  24

Download Data

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