Natural Product: NPC470819

Natural Product ID:  NPC470819
Common Name:   (1R,3S,5S,5As,7S,9R,9As,9Br)-1,3,5-Trimethoxy-7,9A-Dimethyl-6-Methylidene-1,3,5,5A,7,8,9,9B-Octahydrobenzo[E][2]Benzofuran-9-Ol
IUPAC Name:   (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol
Synonyms:  
Molecular Formula:   C18H28O5
Standard InCHIKey:  WWKLNYZIVVPDBN-JOLFBPBZSA-N
Standard InCHI:  InChI=1S/C18H28O5/c1-9-7-13(19)18(3)14(10(9)2)12(20-4)8-11-15(18)17(22-6)23-16(11)21-5/h8-9,12-17,19H,2,7H2,1,3-6H3/t9-,12-,13+,14+,15+,16-,17+,18-/m0/s1
Canonical SMILES:  CO[C@H]1O[C@H]([C@H]2C1=C[C@H](OC)[C@@H]1[C@]2(C)[C@H](O)C[C@@H](C1=C)C)OC
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
NPO12007 Pseudowintera axillaris Species Winteraceae Eukaryota PMID[16417306]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT827 Organism Mycosphaerella graminicola Mycosphaerella graminicola Inhibition = 0 % 17261619
NPT6576 Organism Puccinia graminis f. tritici Puccinia graminis f. tritici Inhibition = 0 % 17261619
NPT1095 Organism Plasmopara viticola Plasmopara viticola Inhibition = 0 % 17261619
NPT825 Organism Phytophthora infestans Phytophthora infestans Inhibition = 0 % 17665895
NPT828 Organism Phaeosphaeria nodorum Phaeosphaeria nodorum Inhibition = 0 % 17331622

  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 NPC470819 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
0.9881 High Similarity NPC470817
0.9286 High Similarity NPC119001
0.9213 High Similarity NPC477969
0.9213 High Similarity NPC100892
0.9213 High Similarity NPC477970
0.9213 High Similarity NPC135224
0.9101 High Similarity NPC189513
0.8929 High Similarity NPC122945
0.8929 High Similarity NPC109938
0.883 High Similarity NPC471363
0.883 High Similarity NPC238397
0.8817 High Similarity NPC161527
0.8817 High Similarity NPC219285
0.8817 High Similarity NPC477972
0.8817 High Similarity NPC20113
0.8817 High Similarity NPC477968
0.8817 High Similarity NPC228251
0.8817 High Similarity NPC477971
0.8804 High Similarity NPC98112
0.8795 High Similarity NPC17550
0.8737 High Similarity NPC127933
0.8737 High Similarity NPC7644
0.8737 High Similarity NPC134270
0.8737 High Similarity NPC475889
0.8737 High Similarity NPC7613
0.8721 High Similarity NPC46320
0.869 High Similarity NPC206062
0.8646 High Similarity NPC201880
0.8646 High Similarity NPC470321
0.8646 High Similarity NPC473207
0.8646 High Similarity NPC81567
0.8646 High Similarity NPC264867
0.8587 High Similarity NPC471372
0.8587 High Similarity NPC471362
0.8587 High Similarity NPC472189
0.8557 High Similarity NPC252296
0.8557 High Similarity NPC172867
0.8542 High Similarity NPC471887
0.8542 High Similarity NPC471886
0.8542 High Similarity NPC471888
0.8542 High Similarity NPC471885
0.8523 High Similarity NPC173917
0.8495 Intermediate Similarity NPC94905
0.8495 Intermediate Similarity NPC171598
0.8495 Intermediate Similarity NPC8954
0.8469 Intermediate Similarity NPC184512
0.8469 Intermediate Similarity NPC88013
0.8469 Intermediate Similarity NPC109376
0.8469 Intermediate Similarity NPC125423
0.8454 Intermediate Similarity NPC222161
0.8444 Intermediate Similarity NPC477917
0.8438 Intermediate Similarity NPC300399
0.8438 Intermediate Similarity NPC37207
0.8438 Intermediate Similarity NPC471482
0.8404 Intermediate Similarity NPC472188
0.8384 Intermediate Similarity NPC311223
0.8384 Intermediate Similarity NPC48548
0.8384 Intermediate Similarity NPC470024
0.8384 Intermediate Similarity NPC128795
0.8384 Intermediate Similarity NPC224660
0.8384 Intermediate Similarity NPC135015
0.8384 Intermediate Similarity NPC217921
0.837 Intermediate Similarity NPC474792
0.837 Intermediate Similarity NPC91654
0.837 Intermediate Similarity NPC67398
0.8352 Intermediate Similarity NPC159876
0.8351 Intermediate Similarity NPC120009
0.8351 Intermediate Similarity NPC471450
0.8316 Intermediate Similarity NPC471366
0.8316 Intermediate Similarity NPC476800
0.8316 Intermediate Similarity NPC472186
0.8316 Intermediate Similarity NPC318917
0.8315 Intermediate Similarity NPC323209
0.83 Intermediate Similarity NPC40728
0.83 Intermediate Similarity NPC316974
0.8295 Intermediate Similarity NPC83702
0.828 Intermediate Similarity NPC88507
0.8265 Intermediate Similarity NPC93352
0.8261 Intermediate Similarity NPC302584
0.8247 Intermediate Similarity NPC471889
0.8242 Intermediate Similarity NPC473058
0.8229 Intermediate Similarity NPC472187
0.8229 Intermediate Similarity NPC64348
0.8229 Intermediate Similarity NPC473545
0.8229 Intermediate Similarity NPC324841
0.8229 Intermediate Similarity NPC473204
0.8218 Intermediate Similarity NPC316708
0.8218 Intermediate Similarity NPC119550
0.8211 Intermediate Similarity NPC26307
0.8182 Intermediate Similarity NPC218158
0.8163 Intermediate Similarity NPC473124
0.8163 Intermediate Similarity NPC473123
0.8152 Intermediate Similarity NPC469403
0.8144 Intermediate Similarity NPC176406
0.8144 Intermediate Similarity NPC21568
0.8144 Intermediate Similarity NPC285231
0.8137 Intermediate Similarity NPC17791
0.8137 Intermediate Similarity NPC470026
0.8125 Intermediate Similarity NPC216260
0.8125 Intermediate Similarity NPC473154
0.8125 Intermediate Similarity NPC5358
0.8119 Intermediate Similarity NPC14630
0.8119 Intermediate Similarity NPC250089
0.8119 Intermediate Similarity NPC157530
0.8119 Intermediate Similarity NPC206618
0.8105 Intermediate Similarity NPC311166
0.8105 Intermediate Similarity NPC90583
0.8105 Intermediate Similarity NPC165632
0.81 Intermediate Similarity NPC33053
0.809 Intermediate Similarity NPC319238
0.8085 Intermediate Similarity NPC305160
0.8085 Intermediate Similarity NPC72817
0.8085 Intermediate Similarity NPC477927
0.8081 Intermediate Similarity NPC110656
0.8081 Intermediate Similarity NPC473127
0.8081 Intermediate Similarity NPC203354
0.8081 Intermediate Similarity NPC75608
0.8065 Intermediate Similarity NPC472811
0.8058 Intermediate Similarity NPC470025
0.8058 Intermediate Similarity NPC328074
0.8058 Intermediate Similarity NPC321272
0.8058 Intermediate Similarity NPC317460
0.8043 Intermediate Similarity NPC246028
0.8043 Intermediate Similarity NPC470734
0.8043 Intermediate Similarity NPC261320
0.8043 Intermediate Similarity NPC293044
0.8041 Intermediate Similarity NPC469942
0.8041 Intermediate Similarity NPC324598
0.8039 Intermediate Similarity NPC103627
0.8039 Intermediate Similarity NPC191439
0.8039 Intermediate Similarity NPC170974
0.8021 Intermediate Similarity NPC155319
0.8021 Intermediate Similarity NPC96597
0.8021 Intermediate Similarity NPC125551
0.8021 Intermediate Similarity NPC239547
0.8021 Intermediate Similarity NPC240372
0.8021 Intermediate Similarity NPC91197
0.8021 Intermediate Similarity NPC309503
0.802 Intermediate Similarity NPC80210
0.802 Intermediate Similarity NPC38376
0.802 Intermediate Similarity NPC38948
0.8 Intermediate Similarity NPC230347
0.8 Intermediate Similarity NPC286612
0.8 Intermediate Similarity NPC275310
0.7981 Intermediate Similarity NPC470027
0.7981 Intermediate Similarity NPC157441
0.7979 Intermediate Similarity NPC472812
0.7961 Intermediate Similarity NPC65034
0.7961 Intermediate Similarity NPC208189
0.7959 Intermediate Similarity NPC470434
0.7959 Intermediate Similarity NPC280991
0.7957 Intermediate Similarity NPC220216
0.7957 Intermediate Similarity NPC295668
0.7941 Intermediate Similarity NPC473328
0.7941 Intermediate Similarity NPC28844
0.7941 Intermediate Similarity NPC221110
0.7941 Intermediate Similarity NPC180459
0.7941 Intermediate Similarity NPC473318
0.7941 Intermediate Similarity NPC195116
0.7941 Intermediate Similarity NPC472901
0.7941 Intermediate Similarity NPC285253
0.7938 Intermediate Similarity NPC312325
0.7935 Intermediate Similarity NPC475991
0.7935 Intermediate Similarity NPC263079
0.7921 Intermediate Similarity NPC475074
0.7921 Intermediate Similarity NPC281939
0.7921 Intermediate Similarity NPC472390
0.7912 Intermediate Similarity NPC471219
0.79 Intermediate Similarity NPC470768
0.7895 Intermediate Similarity NPC104925
0.7895 Intermediate Similarity NPC472416
0.7895 Intermediate Similarity NPC298973
0.7895 Intermediate Similarity NPC472360
0.7895 Intermediate Similarity NPC105490
0.7885 Intermediate Similarity NPC231797
0.7885 Intermediate Similarity NPC194951
0.7885 Intermediate Similarity NPC12046
0.7879 Intermediate Similarity NPC472815
0.7872 Intermediate Similarity NPC234335
0.7872 Intermediate Similarity NPC477574
0.7872 Intermediate Similarity NPC124374
0.7865 Intermediate Similarity NPC155521
0.7864 Intermediate Similarity NPC65155
0.7857 Intermediate Similarity NPC477716
0.7857 Intermediate Similarity NPC477721
0.7857 Intermediate Similarity NPC473790
0.7857 Intermediate Similarity NPC146188
0.7849 Intermediate Similarity NPC309310
0.7835 Intermediate Similarity NPC97867
0.7835 Intermediate Similarity NPC177818
0.7835 Intermediate Similarity NPC243728
0.7835 Intermediate Similarity NPC473890
0.7826 Intermediate Similarity NPC476948
0.7826 Intermediate Similarity NPC471779
0.7822 Intermediate Similarity NPC470056
0.7822 Intermediate Similarity NPC476592
0.7822 Intermediate Similarity NPC470055
0.7822 Intermediate Similarity NPC472898
0.7822 Intermediate Similarity NPC472900
0.7822 Intermediate Similarity NPC472899

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470819 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
0.74 Intermediate Similarity NPD7638 Approved
0.7333 Intermediate Similarity NPD6686 Approved
0.7327 Intermediate Similarity NPD7639 Approved
0.7327 Intermediate Similarity NPD7640 Approved
0.7207 Intermediate Similarity NPD7328 Approved
0.7207 Intermediate Similarity NPD7327 Approved
0.7168 Intermediate Similarity NPD7503 Approved
0.7168 Intermediate Similarity NPD8033 Approved
0.7143 Intermediate Similarity NPD7516 Approved
0.7128 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD6400 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD8294 Approved
0.708 Intermediate Similarity NPD8377 Approved
0.7075 Intermediate Similarity NPD6412 Phase 2
0.7065 Intermediate Similarity NPD7525 Registered
0.7059 Intermediate Similarity NPD4225 Approved
0.7021 Intermediate Similarity NPD6695 Phase 3
0.7018 Intermediate Similarity NPD8296 Approved
0.7018 Intermediate Similarity NPD8335 Approved
0.7018 Intermediate Similarity NPD8380 Approved
0.7018 Intermediate Similarity NPD8379 Approved
0.7018 Intermediate Similarity NPD8378 Approved
0.7 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.6957 Remote Similarity NPD7645 Phase 2
0.6907 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6889 Remote Similarity NPD6942 Approved
0.6889 Remote Similarity NPD7339 Approved
0.678 Remote Similarity NPD7507 Approved
0.6774 Remote Similarity NPD6929 Approved
0.6735 Remote Similarity NPD7524 Approved
0.6735 Remote Similarity NPD7750 Discontinued
0.6703 Remote Similarity NPD8264 Approved
0.6702 Remote Similarity NPD6931 Approved
0.6702 Remote Similarity NPD6930 Phase 2
0.6698 Remote Similarity NPD7632 Discontinued
0.6667 Remote Similarity NPD6370 Approved
0.6636 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6636 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6612 Remote Similarity NPD7319 Approved
0.661 Remote Similarity NPD6067 Discontinued
0.6604 Remote Similarity NPD5344 Discontinued
0.66 Remote Similarity NPD6051 Approved
0.6593 Remote Similarity NPD6926 Approved
0.6593 Remote Similarity NPD6924 Approved
0.6581 Remote Similarity NPD8515 Approved
0.6581 Remote Similarity NPD8517 Approved
0.6581 Remote Similarity NPD8516 Approved
0.6581 Remote Similarity NPD8513 Phase 3
0.6569 Remote Similarity NPD6399 Phase 3
0.6562 Remote Similarity NPD3667 Approved
0.6559 Remote Similarity NPD6925 Approved
0.6559 Remote Similarity NPD5776 Phase 2
0.6549 Remote Similarity NPD8133 Approved
0.6535 Remote Similarity NPD3168 Discontinued
0.6531 Remote Similarity NPD1694 Approved
0.6526 Remote Similarity NPD7332 Phase 2
0.6526 Remote Similarity NPD7514 Phase 3
0.6526 Remote Similarity NPD7509 Discontinued
0.6496 Remote Similarity NPD6054 Approved
0.6496 Remote Similarity NPD6059 Approved
0.6489 Remote Similarity NPD7145 Approved
0.6471 Remote Similarity NPD368 Approved
0.6471 Remote Similarity NPD7087 Discontinued
0.6471 Remote Similarity NPD7637 Suspended
0.6465 Remote Similarity NPD3618 Phase 1
0.6458 Remote Similarity NPD6902 Approved
0.6452 Remote Similarity NPD6933 Approved
0.6446 Remote Similarity NPD8293 Discontinued
0.6441 Remote Similarity NPD6016 Approved
0.6441 Remote Similarity NPD6015 Approved
0.6429 Remote Similarity NPD4786 Approved
0.6429 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6415 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6413 Remote Similarity NPD1810 Approved
0.6413 Remote Similarity NPD1811 Approved
0.6408 Remote Similarity NPD5778 Approved
0.6408 Remote Similarity NPD5779 Approved
0.6393 Remote Similarity NPD7736 Approved
0.6392 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6387 Remote Similarity NPD5988 Approved
0.6383 Remote Similarity NPD6932 Approved
0.6379 Remote Similarity NPD6009 Approved
0.6379 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6008 Approved
0.6364 Remote Similarity NPD6893 Approved
0.6355 Remote Similarity NPD6648 Approved
0.6354 Remote Similarity NPD4748 Discontinued
0.6354 Remote Similarity NPD6928 Phase 2
0.6346 Remote Similarity NPD7748 Approved
0.6333 Remote Similarity NPD6923 Approved
0.6333 Remote Similarity NPD6922 Approved
0.6333 Remote Similarity NPD8328 Phase 3
0.6321 Remote Similarity NPD7902 Approved
0.6316 Remote Similarity NPD6882 Approved
0.6316 Remote Similarity NPD6053 Discontinued
0.6316 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6311 Remote Similarity NPD7515 Phase 2
0.6296 Remote Similarity NPD4159 Approved
0.6289 Remote Similarity NPD6898 Phase 1
0.6281 Remote Similarity NPD7492 Approved
0.6275 Remote Similarity NPD5328 Approved
0.6264 Remote Similarity NPD7144 Approved
0.6264 Remote Similarity NPD7143 Approved
0.6263 Remote Similarity NPD3133 Approved
0.6263 Remote Similarity NPD3666 Approved
0.6263 Remote Similarity NPD3665 Phase 1
0.625 Remote Similarity NPD5125 Phase 3
0.625 Remote Similarity NPD4202 Approved
0.625 Remote Similarity NPD5126 Approved
0.625 Remote Similarity NPD6683 Phase 2
0.6239 Remote Similarity NPD7115 Discovery
0.6237 Remote Similarity NPD4784 Approved
0.6237 Remote Similarity NPD4785 Approved
0.623 Remote Similarity NPD6616 Approved
0.6228 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6216 Remote Similarity NPD6675 Approved
0.6216 Remote Similarity NPD7128 Approved
0.6216 Remote Similarity NPD5739 Approved
0.6216 Remote Similarity NPD6402 Approved
0.6214 Remote Similarity NPD46 Approved
0.6214 Remote Similarity NPD6698 Approved
0.6214 Remote Similarity NPD7838 Discovery
0.6196 Remote Similarity NPD4243 Approved
0.6196 Remote Similarity NPD7152 Approved
0.6196 Remote Similarity NPD7150 Approved
0.6196 Remote Similarity NPD7151 Approved
0.6179 Remote Similarity NPD7078 Approved
0.6168 Remote Similarity NPD4755 Approved
0.6161 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6161 Remote Similarity NPD5697 Approved
0.6161 Remote Similarity NPD5701 Approved
0.6154 Remote Similarity NPD6079 Approved
0.6154 Remote Similarity NPD6411 Approved
0.6139 Remote Similarity NPD4249 Approved
0.6129 Remote Similarity NPD6033 Approved
0.6121 Remote Similarity NPD4632 Approved
0.6106 Remote Similarity NPD6899 Approved
0.6106 Remote Similarity NPD6011 Approved
0.6106 Remote Similarity NPD6881 Approved
0.6106 Remote Similarity NPD7320 Approved
0.61 Remote Similarity NPD3668 Phase 3
0.6095 Remote Similarity NPD8171 Discontinued
0.6091 Remote Similarity NPD5211 Phase 2
0.6087 Remote Similarity NPD2686 Approved
0.6087 Remote Similarity NPD2687 Approved
0.6087 Remote Similarity NPD2254 Approved
0.6078 Remote Similarity NPD4250 Approved
0.6078 Remote Similarity NPD4251 Approved
0.6075 Remote Similarity NPD4697 Phase 3
0.6075 Remote Similarity NPD5221 Approved
0.6075 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6075 Remote Similarity NPD5222 Approved
0.6071 Remote Similarity NPD6640 Phase 3
0.6063 Remote Similarity NPD8449 Approved
0.6055 Remote Similarity NPD5286 Approved
0.6055 Remote Similarity NPD5285 Approved
0.6055 Remote Similarity NPD4700 Approved
0.6055 Remote Similarity NPD4696 Approved
0.6053 Remote Similarity NPD6372 Approved
0.6053 Remote Similarity NPD6013 Approved
0.6053 Remote Similarity NPD6373 Approved
0.6053 Remote Similarity NPD6014 Approved
0.6053 Remote Similarity NPD6012 Approved
0.6048 Remote Similarity NPD8074 Phase 3
0.604 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6038 Remote Similarity NPD7900 Approved
0.6038 Remote Similarity NPD5282 Discontinued
0.6038 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6019 Remote Similarity NPD6084 Phase 2
0.6019 Remote Similarity NPD6083 Phase 2
0.6019 Remote Similarity NPD5173 Approved
0.6016 Remote Similarity NPD8450 Suspended
0.6 Remote Similarity NPD5275 Approved
0.6 Remote Similarity NPD8034 Phase 2
0.6 Remote Similarity NPD5223 Approved
0.6 Remote Similarity NPD7290 Approved
0.6 Remote Similarity NPD8035 Phase 2
0.6 Remote Similarity NPD7102 Approved
0.6 Remote Similarity NPD4190 Phase 3
0.6 Remote Similarity NPD6883 Approved
0.5982 Remote Similarity NPD5141 Approved
0.5981 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5981 Remote Similarity NPD5695 Phase 3
0.598 Remote Similarity NPD7334 Approved
0.598 Remote Similarity NPD5330 Approved
0.598 Remote Similarity NPD6409 Approved
0.598 Remote Similarity NPD6684 Approved
0.598 Remote Similarity NPD5279 Phase 3
0.598 Remote Similarity NPD7521 Approved
0.598 Remote Similarity NPD7146 Approved
0.5977 Remote Similarity NPD1145 Discontinued
0.5965 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5962 Remote Similarity NPD6101 Approved
0.5962 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5962 Remote Similarity NPD4753 Phase 2
0.5952 Remote Similarity NPD342 Phase 1
0.595 Remote Similarity NPD6319 Approved
0.5948 Remote Similarity NPD6847 Approved
0.5948 Remote Similarity NPD8130 Phase 1
0.5948 Remote Similarity NPD6650 Approved

Structure

External Identifiers

PubChem CID   11551567
ChEMBL   CHEMBL2252777
ZINC  

Physicochemical Properties

Molecular Weight:  324.19
ALogP:  0.6739
MLogP:  2.89
XLogP:  0.84
# Rotatable Bonds:  9
Polar Surface Area:  57.15
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  23

Download Data

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