Natural Product: NPC29697

Natural Product ID:  NPC29697
Common Name:   Oplopandiol Acetate
IUPAC Name:   [(Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diynyl] acetate
Synonyms:   Oplopandiol Acetate
Molecular Formula:   C20H30O4
Standard InCHIKey:  SBFJUILRJBSVAL-HAGSVXFXSA-N
Standard InCHI:  InChI=1S/C20H30O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h10,15,19-20,22-23H,3-9,13,17H2,1-2H3/b15-10-/t19-,20-/m0/s1
Canonical SMILES:  CC[C@@H](C#CC#C[C@H](/C=CCCCCCCCCOC(=O)C)O)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
NPO25695 Oplopanax horridus Species Araliaceae Eukaryota PMID[9392889]
NPO23922 Helichrysum oxyphyllum Species Asteraceae Eukaryota UNPD*
NPO25131 Parmelia weberi Species Parmeliaceae Eukaryota UNPD*
NPO25663 Piscidia piscipula Species Fabaceae Eukaryota UNPD*
NPO23679 Streptomyces roseiscleroticus Species Streptomycetaceae Bacteria UNPD*
NPO24374 Brunsvigia orientalis Species Amaryllidaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT19 Organism Escherichia coli Escherichia coli MIC > 50 ug/ml 9392889
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 50 ug/ml 9392889
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 50 ug/ml 9392889
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 50 ug/ml 9392889
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 25 ug/ml 9392889
NPT20 Organism Candida albicans Candida albicans MIC > 50 ug/ml 9392889

  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 NPC29697 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
0.9828 High Similarity NPC325929
0.9828 High Similarity NPC66460
0.9828 High Similarity NPC271282
0.9167 High Similarity NPC475984
0.9016 High Similarity NPC470965
0.8833 High Similarity NPC474267
0.8621 High Similarity NPC49059
0.8621 High Similarity NPC256209
0.8571 High Similarity NPC470320
0.8571 High Similarity NPC226592
0.85 High Similarity NPC212730
0.85 High Similarity NPC44542
0.85 High Similarity NPC265551
0.85 High Similarity NPC472445
0.8387 Intermediate Similarity NPC471278
0.8361 Intermediate Similarity NPC469373
0.8226 Intermediate Similarity NPC222852
0.8209 Intermediate Similarity NPC470436
0.8197 Intermediate Similarity NPC48968
0.8197 Intermediate Similarity NPC594
0.8197 Intermediate Similarity NPC470970
0.8167 Intermediate Similarity NPC474513
0.8167 Intermediate Similarity NPC477726
0.8167 Intermediate Similarity NPC477725
0.8167 Intermediate Similarity NPC146551
0.8167 Intermediate Similarity NPC470963
0.8103 Intermediate Similarity NPC129263
0.8103 Intermediate Similarity NPC151782
0.8095 Intermediate Similarity NPC299730
0.8033 Intermediate Similarity NPC470964
0.8033 Intermediate Similarity NPC470968
0.8033 Intermediate Similarity NPC311648
0.8033 Intermediate Similarity NPC471960
0.8033 Intermediate Similarity NPC477661
0.8033 Intermediate Similarity NPC470969
0.8033 Intermediate Similarity NPC473847
0.8033 Intermediate Similarity NPC475384
0.8033 Intermediate Similarity NPC470966
0.8033 Intermediate Similarity NPC161838
0.8033 Intermediate Similarity NPC470967
0.8 Intermediate Similarity NPC110732
0.7969 Intermediate Similarity NPC113293
0.7969 Intermediate Similarity NPC477829
0.7969 Intermediate Similarity NPC26810
0.7931 Intermediate Similarity NPC72699
0.791 Intermediate Similarity NPC26500
0.791 Intermediate Similarity NPC99619
0.7903 Intermediate Similarity NPC471277
0.7903 Intermediate Similarity NPC193975
0.7903 Intermediate Similarity NPC471279
0.7879 Intermediate Similarity NPC136164
0.7879 Intermediate Similarity NPC245947
0.7879 Intermediate Similarity NPC255863
0.7869 Intermediate Similarity NPC473725
0.7869 Intermediate Similarity NPC475353
0.7869 Intermediate Similarity NPC473910
0.7869 Intermediate Similarity NPC152668
0.7869 Intermediate Similarity NPC473721
0.7869 Intermediate Similarity NPC52264
0.7869 Intermediate Similarity NPC473896
0.7869 Intermediate Similarity NPC473735
0.7857 Intermediate Similarity NPC470435
0.7857 Intermediate Similarity NPC329890
0.7833 Intermediate Similarity NPC34577
0.7826 Intermediate Similarity NPC4299
0.7812 Intermediate Similarity NPC327112
0.7759 Intermediate Similarity NPC153538
0.7759 Intermediate Similarity NPC248884
0.7759 Intermediate Similarity NPC207815
0.7759 Intermediate Similarity NPC85079
0.7759 Intermediate Similarity NPC31194
0.7705 Intermediate Similarity NPC473532
0.7705 Intermediate Similarity NPC137538
0.7692 Intermediate Similarity NPC328776
0.7692 Intermediate Similarity NPC321838
0.7692 Intermediate Similarity NPC320305
0.7692 Intermediate Similarity NPC201939
0.7681 Intermediate Similarity NPC143396
0.7681 Intermediate Similarity NPC101622
0.7667 Intermediate Similarity NPC142092
0.7647 Intermediate Similarity NPC22101
0.7647 Intermediate Similarity NPC330426
0.7647 Intermediate Similarity NPC473752
0.7647 Intermediate Similarity NPC148192
0.7647 Intermediate Similarity NPC127091
0.7647 Intermediate Similarity NPC104537
0.7647 Intermediate Similarity NPC271921
0.7647 Intermediate Similarity NPC25298
0.7612 Intermediate Similarity NPC326268
0.7612 Intermediate Similarity NPC318420
0.7606 Intermediate Similarity NPC329914
0.7606 Intermediate Similarity NPC477085
0.7606 Intermediate Similarity NPC327383
0.7606 Intermediate Similarity NPC185186
0.7581 Intermediate Similarity NPC474913
0.7571 Intermediate Similarity NPC476037
0.7541 Intermediate Similarity NPC477724
0.7541 Intermediate Similarity NPC187361
0.7541 Intermediate Similarity NPC26102
0.7538 Intermediate Similarity NPC328311
0.7538 Intermediate Similarity NPC243532
0.7536 Intermediate Similarity NPC473559
0.7536 Intermediate Similarity NPC141481
0.7536 Intermediate Similarity NPC324981
0.7536 Intermediate Similarity NPC48218
0.7534 Intermediate Similarity NPC188860
0.75 Intermediate Similarity NPC93639
0.75 Intermediate Similarity NPC71053
0.75 Intermediate Similarity NPC55383
0.75 Intermediate Similarity NPC59408
0.75 Intermediate Similarity NPC146811
0.7465 Intermediate Similarity NPC477086
0.7465 Intermediate Similarity NPC477087
0.7463 Intermediate Similarity NPC68343
0.7463 Intermediate Similarity NPC328089
0.746 Intermediate Similarity NPC472808
0.746 Intermediate Similarity NPC179764
0.746 Intermediate Similarity NPC187777
0.746 Intermediate Similarity NPC324224
0.7458 Intermediate Similarity NPC471280
0.7458 Intermediate Similarity NPC471275
0.7458 Intermediate Similarity NPC471276
0.7458 Intermediate Similarity NPC125122
0.7432 Intermediate Similarity NPC233071
0.7429 Intermediate Similarity NPC236208
0.7429 Intermediate Similarity NPC130618
0.7429 Intermediate Similarity NPC475004
0.7424 Intermediate Similarity NPC55376
0.7419 Intermediate Similarity NPC269615
0.7419 Intermediate Similarity NPC48058
0.7414 Intermediate Similarity NPC35141
0.7414 Intermediate Similarity NPC55063
0.7414 Intermediate Similarity NPC19834
0.7414 Intermediate Similarity NPC124183
0.7397 Intermediate Similarity NPC260396
0.7397 Intermediate Similarity NPC327041
0.7397 Intermediate Similarity NPC285840
0.7391 Intermediate Similarity NPC473829
0.7391 Intermediate Similarity NPC478097
0.7391 Intermediate Similarity NPC475443
0.7385 Intermediate Similarity NPC318306
0.7353 Intermediate Similarity NPC476655
0.7353 Intermediate Similarity NPC478098
0.7353 Intermediate Similarity NPC478099
0.7353 Intermediate Similarity NPC476654
0.7353 Intermediate Similarity NPC19769
0.7353 Intermediate Similarity NPC96414
0.7353 Intermediate Similarity NPC476657
0.7344 Intermediate Similarity NPC474577
0.7333 Intermediate Similarity NPC473913
0.7333 Intermediate Similarity NPC328784
0.7333 Intermediate Similarity NPC477727
0.7333 Intermediate Similarity NPC199286
0.7333 Intermediate Similarity NPC248775
0.7333 Intermediate Similarity NPC474642
0.7333 Intermediate Similarity NPC471281
0.7333 Intermediate Similarity NPC249670
0.7333 Intermediate Similarity NPC291437
0.7324 Intermediate Similarity NPC476660
0.7324 Intermediate Similarity NPC476012
0.7324 Intermediate Similarity NPC42526
0.7302 Intermediate Similarity NPC473863
0.7302 Intermediate Similarity NPC274290
0.7302 Intermediate Similarity NPC471239
0.7302 Intermediate Similarity NPC317899
0.7302 Intermediate Similarity NPC54766
0.7286 Intermediate Similarity NPC474823
0.7273 Intermediate Similarity NPC81896
0.7273 Intermediate Similarity NPC321919
0.726 Intermediate Similarity NPC227396
0.7258 Intermediate Similarity NPC474496
0.7246 Intermediate Similarity NPC476659
0.7246 Intermediate Similarity NPC476656
0.7246 Intermediate Similarity NPC201356
0.7241 Intermediate Similarity NPC269074
0.7237 Intermediate Similarity NPC470148
0.7237 Intermediate Similarity NPC55304
0.7237 Intermediate Similarity NPC180725
0.7237 Intermediate Similarity NPC1180
0.7237 Intermediate Similarity NPC226226
0.7237 Intermediate Similarity NPC470149
0.7222 Intermediate Similarity NPC472254
0.7213 Intermediate Similarity NPC294278
0.7213 Intermediate Similarity NPC474495
0.7213 Intermediate Similarity NPC170776
0.7213 Intermediate Similarity NPC9273
0.7213 Intermediate Similarity NPC76198
0.7213 Intermediate Similarity NPC165447
0.7213 Intermediate Similarity NPC197272
0.7213 Intermediate Similarity NPC475477
0.7213 Intermediate Similarity NPC471959
0.7213 Intermediate Similarity NPC329608
0.7213 Intermediate Similarity NPC89824
0.7213 Intermediate Similarity NPC473672
0.7213 Intermediate Similarity NPC256656
0.7213 Intermediate Similarity NPC224148
0.7213 Intermediate Similarity NPC477723
0.7206 Intermediate Similarity NPC476658
0.72 Intermediate Similarity NPC474026
0.72 Intermediate Similarity NPC40049

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC29697 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
0.7812 Intermediate Similarity NPD4246 Clinical (unspecified phase)
0.7206 Intermediate Similarity NPD3197 Phase 1
0.7143 Intermediate Similarity NPD4247 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5790 Clinical (unspecified phase)
0.7089 Intermediate Similarity NPD5331 Approved
0.7089 Intermediate Similarity NPD5332 Approved
0.6984 Remote Similarity NPD3172 Approved
0.6914 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6883 Remote Similarity NPD4268 Approved
0.6883 Remote Similarity NPD4271 Approved
0.6875 Remote Similarity NPD7154 Phase 3
0.6875 Remote Similarity NPD4266 Approved
0.6875 Remote Similarity NPD3195 Phase 2
0.6875 Remote Similarity NPD3196 Approved
0.6875 Remote Similarity NPD3194 Approved
0.6716 Remote Similarity NPD6109 Phase 1
0.6709 Remote Similarity NPD4820 Approved
0.6709 Remote Similarity NPD4821 Approved
0.6709 Remote Similarity NPD4822 Approved
0.6709 Remote Similarity NPD4819 Approved
0.6667 Remote Similarity NPD5362 Discontinued
0.6667 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6627 Remote Similarity NPD4249 Approved
0.662 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6613 Remote Similarity NPD3173 Approved
0.6548 Remote Similarity NPD4251 Approved
0.6548 Remote Similarity NPD4250 Approved
0.6543 Remote Similarity NPD4269 Approved
0.6543 Remote Similarity NPD4270 Approved
0.65 Remote Similarity NPD4252 Approved
0.6452 Remote Similarity NPD5343 Approved
0.6429 Remote Similarity NPD5786 Approved
0.642 Remote Similarity NPD4790 Discontinued
0.6406 Remote Similarity NPD28 Approved
0.6406 Remote Similarity NPD29 Approved
0.6393 Remote Similarity NPD4265 Approved
0.6393 Remote Similarity NPD39 Approved
0.6393 Remote Similarity NPD4222 Approved
0.6341 Remote Similarity NPD6435 Approved
0.6329 Remote Similarity NPD4756 Discovery
0.631 Remote Similarity NPD5363 Approved
0.625 Remote Similarity NPD7983 Approved
0.6232 Remote Similarity NPD585 Clinical (unspecified phase)
0.623 Remote Similarity NPD6096 Approved
0.623 Remote Similarity NPD6097 Approved
0.622 Remote Similarity NPD5369 Approved
0.6207 Remote Similarity NPD5370 Suspended
0.619 Remote Similarity NPD6400 Clinical (unspecified phase)
0.619 Remote Similarity NPD622 Approved
0.618 Remote Similarity NPD5778 Approved
0.618 Remote Similarity NPD5779 Approved
0.6154 Remote Similarity NPD6927 Phase 3
0.6136 Remote Similarity NPD5785 Approved
0.6136 Remote Similarity NPD7838 Discovery
0.6129 Remote Similarity NPD3174 Discontinued
0.6111 Remote Similarity NPD3210 Clinical (unspecified phase)
0.6098 Remote Similarity NPD5368 Approved
0.6094 Remote Similarity NPD4220 Pre-registration
0.6067 Remote Similarity NPD4810 Clinical (unspecified phase)
0.6067 Remote Similarity NPD7637 Suspended
0.6066 Remote Similarity NPD5326 Phase 3
0.6029 Remote Similarity NPD342 Phase 1
0.5978 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5978 Remote Similarity NPD7839 Suspended
0.5972 Remote Similarity NPD368 Approved
0.5955 Remote Similarity NPD46 Approved
0.5955 Remote Similarity NPD6698 Approved
0.5882 Remote Similarity NPD3730 Approved
0.5882 Remote Similarity NPD3728 Approved
0.5875 Remote Similarity NPD8039 Approved
0.5851 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5843 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5843 Remote Similarity NPD6051 Approved
0.5843 Remote Similarity NPD6101 Approved
0.5811 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5795 Remote Similarity NPD7750 Discontinued
0.5769 Remote Similarity NPD3212 Clinical (unspecified phase)
0.5765 Remote Similarity NPD5209 Approved
0.5753 Remote Similarity NPD4193 Approved
0.5753 Remote Similarity NPD4191 Approved
0.5753 Remote Similarity NPD4194 Approved
0.5753 Remote Similarity NPD4192 Approved
0.5729 Remote Similarity NPD5344 Discontinued
0.5714 Remote Similarity NPD6411 Approved
0.5684 Remote Similarity NPD4225 Approved
0.5679 Remote Similarity NPD8264 Approved
0.5663 Remote Similarity NPD3732 Approved
0.5658 Remote Similarity NPD3704 Approved
0.5625 Remote Similarity NPD4732 Discontinued
0.5625 Remote Similarity NPD7640 Approved
0.5625 Remote Similarity NPD7639 Approved
0.5612 Remote Similarity NPD6647 Phase 2
0.5604 Remote Similarity NPD8522 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   6474835
ChEMBL   CHEMBL463808
ZINC  

Physicochemical Properties

Molecular Weight:  334.21
ALogP:  -1.1515
MLogP:  3.22
XLogP:  4.521
# Rotatable Bonds:  16
Polar Surface Area:  66.76
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  24

Download Data

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