Natural Product: NPC470817

Natural Product ID:  NPC470817
Common Name:   (1R,3S,5S,5As,7S,9R,9As,9Br)-1,3-Dimethoxy-7,9A-Dimethyl-6-Methylidene-1,3,5,5A,7,8,9,9B-Octahydrobenzo[E][2]Benzofuran-5,9-Diol
IUPAC Name:   (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol
Synonyms:  
Molecular Formula:   C17H26O5
Standard InCHIKey:  KFRZYNUEUBAILG-UQHHHJTPSA-N
Standard InCHI:  InChI=1S/C17H26O5/c1-8-6-12(19)17(3)13(9(8)2)11(18)7-10-14(17)16(21-5)22-15(10)20-4/h7-8,11-16,18-19H,2,6H2,1,3-5H3/t8-,11-,12+,13+,14+,15-,16+,17-/m0/s1
Canonical SMILES:  CO[C@@H]1O[C@@H](C2=C[C@@H]([C@@H]3[C@]([C@@H]12)(C)[C@H](O)C[C@@H](C3=C)C)O)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
NPT825 Organism Phytophthora infestans Phytophthora infestans Inhibition = 0 % 19754130
NPT1095 Organism Plasmopara viticola Plasmopara viticola Inhibition = 0 % 23394284
NPT828 Organism Phaeosphaeria nodorum Phaeosphaeria nodorum Inhibition = 0 % 18077363
NPT6576 Organism Puccinia graminis f. tritici Puccinia graminis f. tritici Inhibition = 0 % 10869210
NPT827 Organism Mycosphaerella graminicola Mycosphaerella graminicola Inhibition = 11 % 10869210

  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 NPC470817 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 NPC470819
0.9405 High Similarity NPC119001
0.9111 High Similarity NPC100892
0.9111 High Similarity NPC477969
0.9111 High Similarity NPC135224
0.9111 High Similarity NPC477970
0.9048 High Similarity NPC109938
0.9048 High Similarity NPC122945
0.9 High Similarity NPC189513
0.8913 High Similarity NPC98112
0.881 High Similarity NPC206062
0.8737 High Similarity NPC471363
0.8737 High Similarity NPC238397
0.8723 High Similarity NPC219285
0.8723 High Similarity NPC161527
0.8723 High Similarity NPC477971
0.8723 High Similarity NPC20113
0.8723 High Similarity NPC477968
0.8723 High Similarity NPC477972
0.8723 High Similarity NPC228251
0.869 High Similarity NPC17550
0.8646 High Similarity NPC7613
0.8646 High Similarity NPC7644
0.8646 High Similarity NPC134270
0.8646 High Similarity NPC127933
0.8646 High Similarity NPC475889
0.8621 High Similarity NPC46320
0.8557 High Similarity NPC470321
0.8557 High Similarity NPC201880
0.8557 High Similarity NPC473207
0.8557 High Similarity NPC81567
0.8557 High Similarity NPC264867
0.8556 High Similarity NPC477917
0.8542 High Similarity NPC471482
0.8542 High Similarity NPC300399
0.8495 Intermediate Similarity NPC471372
0.8495 Intermediate Similarity NPC471362
0.8495 Intermediate Similarity NPC472189
0.8485 Intermediate Similarity NPC470024
0.8469 Intermediate Similarity NPC252296
0.8469 Intermediate Similarity NPC172867
0.8454 Intermediate Similarity NPC471888
0.8454 Intermediate Similarity NPC471887
0.8454 Intermediate Similarity NPC471885
0.8454 Intermediate Similarity NPC471886
0.8427 Intermediate Similarity NPC173917
0.8409 Intermediate Similarity NPC83702
0.8404 Intermediate Similarity NPC8954
0.8404 Intermediate Similarity NPC171598
0.8404 Intermediate Similarity NPC94905
0.8384 Intermediate Similarity NPC109376
0.8384 Intermediate Similarity NPC184512
0.8384 Intermediate Similarity NPC88013
0.8384 Intermediate Similarity NPC125423
0.837 Intermediate Similarity NPC302584
0.8367 Intermediate Similarity NPC222161
0.8351 Intermediate Similarity NPC37207
0.8333 Intermediate Similarity NPC324841
0.8333 Intermediate Similarity NPC64348
0.8316 Intermediate Similarity NPC472188
0.83 Intermediate Similarity NPC311223
0.83 Intermediate Similarity NPC48548
0.83 Intermediate Similarity NPC135015
0.83 Intermediate Similarity NPC128795
0.83 Intermediate Similarity NPC217921
0.83 Intermediate Similarity NPC224660
0.828 Intermediate Similarity NPC474792
0.828 Intermediate Similarity NPC67398
0.828 Intermediate Similarity NPC91654
0.8265 Intermediate Similarity NPC120009
0.8265 Intermediate Similarity NPC471450
0.8261 Intermediate Similarity NPC469403
0.8261 Intermediate Similarity NPC159876
0.8235 Intermediate Similarity NPC17791
0.8229 Intermediate Similarity NPC476800
0.8229 Intermediate Similarity NPC318917
0.8229 Intermediate Similarity NPC471366
0.8229 Intermediate Similarity NPC472186
0.8222 Intermediate Similarity NPC323209
0.8218 Intermediate Similarity NPC40728
0.8218 Intermediate Similarity NPC316974
0.8218 Intermediate Similarity NPC206618
0.8211 Intermediate Similarity NPC165632
0.8211 Intermediate Similarity NPC90583
0.8191 Intermediate Similarity NPC88507
0.8182 Intermediate Similarity NPC93352
0.8182 Intermediate Similarity NPC75608
0.8172 Intermediate Similarity NPC472811
0.8163 Intermediate Similarity NPC471889
0.8155 Intermediate Similarity NPC470025
0.8155 Intermediate Similarity NPC321272
0.8155 Intermediate Similarity NPC328074
0.8155 Intermediate Similarity NPC317460
0.8152 Intermediate Similarity NPC470734
0.8152 Intermediate Similarity NPC246028
0.8152 Intermediate Similarity NPC473058
0.8144 Intermediate Similarity NPC469942
0.8144 Intermediate Similarity NPC473204
0.8144 Intermediate Similarity NPC473545
0.8144 Intermediate Similarity NPC472187
0.8137 Intermediate Similarity NPC316708
0.8137 Intermediate Similarity NPC119550
0.8125 Intermediate Similarity NPC240372
0.8125 Intermediate Similarity NPC26307
0.8119 Intermediate Similarity NPC38948
0.81 Intermediate Similarity NPC218158
0.8085 Intermediate Similarity NPC472812
0.8081 Intermediate Similarity NPC473124
0.8081 Intermediate Similarity NPC473123
0.8077 Intermediate Similarity NPC470027
0.8065 Intermediate Similarity NPC220216
0.8065 Intermediate Similarity NPC295668
0.8061 Intermediate Similarity NPC470434
0.8061 Intermediate Similarity NPC285231
0.8061 Intermediate Similarity NPC176406
0.8061 Intermediate Similarity NPC21568
0.8058 Intermediate Similarity NPC470026
0.8043 Intermediate Similarity NPC475991
0.8041 Intermediate Similarity NPC473154
0.8041 Intermediate Similarity NPC5358
0.8041 Intermediate Similarity NPC216260
0.8039 Intermediate Similarity NPC14630
0.8039 Intermediate Similarity NPC157530
0.8039 Intermediate Similarity NPC250089
0.8021 Intermediate Similarity NPC311166
0.802 Intermediate Similarity NPC33053
0.802 Intermediate Similarity NPC472390
0.8 Intermediate Similarity NPC305160
0.8 Intermediate Similarity NPC319238
0.8 Intermediate Similarity NPC72817
0.8 Intermediate Similarity NPC473127
0.8 Intermediate Similarity NPC110656
0.8 Intermediate Similarity NPC104925
0.8 Intermediate Similarity NPC470768
0.8 Intermediate Similarity NPC472416
0.8 Intermediate Similarity NPC298973
0.8 Intermediate Similarity NPC203354
0.8 Intermediate Similarity NPC472360
0.8 Intermediate Similarity NPC477927
0.798 Intermediate Similarity NPC472815
0.7979 Intermediate Similarity NPC124374
0.7978 Intermediate Similarity NPC155521
0.7961 Intermediate Similarity NPC103627
0.7961 Intermediate Similarity NPC170974
0.7961 Intermediate Similarity NPC65155
0.7961 Intermediate Similarity NPC191439
0.7959 Intermediate Similarity NPC324598
0.7959 Intermediate Similarity NPC477721
0.7959 Intermediate Similarity NPC477716
0.7957 Intermediate Similarity NPC293044
0.7957 Intermediate Similarity NPC261320
0.7941 Intermediate Similarity NPC38376
0.7941 Intermediate Similarity NPC80210
0.7938 Intermediate Similarity NPC91197
0.7938 Intermediate Similarity NPC239547
0.7938 Intermediate Similarity NPC125551
0.7938 Intermediate Similarity NPC309503
0.7938 Intermediate Similarity NPC155319
0.7938 Intermediate Similarity NPC96597
0.7935 Intermediate Similarity NPC476948
0.7921 Intermediate Similarity NPC470055
0.7921 Intermediate Similarity NPC472898
0.7921 Intermediate Similarity NPC472899
0.7921 Intermediate Similarity NPC472900
0.7921 Intermediate Similarity NPC470056
0.7917 Intermediate Similarity NPC476894
0.7917 Intermediate Similarity NPC230347
0.7917 Intermediate Similarity NPC286612
0.7917 Intermediate Similarity NPC472441
0.7917 Intermediate Similarity NPC275310
0.7912 Intermediate Similarity NPC473251
0.7912 Intermediate Similarity NPC42586
0.7905 Intermediate Similarity NPC157441
0.79 Intermediate Similarity NPC162354
0.79 Intermediate Similarity NPC473198
0.7895 Intermediate Similarity NPC99653
0.7885 Intermediate Similarity NPC65034
0.7885 Intermediate Similarity NPC208189
0.7879 Intermediate Similarity NPC280991
0.7879 Intermediate Similarity NPC477717
0.7865 Intermediate Similarity NPC476646
0.7864 Intermediate Similarity NPC28844
0.7864 Intermediate Similarity NPC473318
0.7864 Intermediate Similarity NPC473328
0.7864 Intermediate Similarity NPC472901
0.7864 Intermediate Similarity NPC195116
0.7864 Intermediate Similarity NPC221110
0.7864 Intermediate Similarity NPC180459
0.7864 Intermediate Similarity NPC285253
0.7857 Intermediate Similarity NPC312325
0.7849 Intermediate Similarity NPC263079
0.7849 Intermediate Similarity NPC472810
0.7849 Intermediate Similarity NPC472809
0.7843 Intermediate Similarity NPC475074
0.7843 Intermediate Similarity NPC476594
0.7843 Intermediate Similarity NPC281939
0.7835 Intermediate Similarity NPC471765
0.7835 Intermediate Similarity NPC221801
0.7835 Intermediate Similarity NPC72204
0.7835 Intermediate Similarity NPC211810

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470817 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
0.7426 Intermediate Similarity NPD7640 Approved
0.7426 Intermediate Similarity NPD7639 Approved
0.7327 Intermediate Similarity NPD7638 Approved
0.7264 Intermediate Similarity NPD6686 Approved
0.7234 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD6400 Clinical (unspecified phase)
0.7157 Intermediate Similarity NPD4225 Approved
0.7143 Intermediate Similarity NPD7327 Approved
0.7143 Intermediate Similarity NPD7328 Approved
0.7128 Intermediate Similarity NPD6695 Phase 3
0.7105 Intermediate Similarity NPD8033 Approved
0.7105 Intermediate Similarity NPD7503 Approved
0.708 Intermediate Similarity NPD7516 Approved
0.7018 Intermediate Similarity NPD8294 Approved
0.7018 Intermediate Similarity NPD8377 Approved
0.701 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD6412 Phase 2
0.6989 Remote Similarity NPD7525 Registered
0.6957 Remote Similarity NPD8335 Approved
0.6957 Remote Similarity NPD8296 Approved
0.6957 Remote Similarity NPD8378 Approved
0.6957 Remote Similarity NPD8380 Approved
0.6957 Remote Similarity NPD8379 Approved
0.6923 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6882 Remote Similarity NPD7645 Phase 2
0.6882 Remote Similarity NPD6929 Approved
0.6837 Remote Similarity NPD7750 Discontinued
0.6837 Remote Similarity NPD7524 Approved
0.6813 Remote Similarity NPD8264 Approved
0.6813 Remote Similarity NPD6942 Approved
0.6813 Remote Similarity NPD7339 Approved
0.6809 Remote Similarity NPD6931 Approved
0.6809 Remote Similarity NPD6930 Phase 2
0.6792 Remote Similarity NPD7632 Discontinued
0.6723 Remote Similarity NPD7507 Approved
0.6698 Remote Similarity NPD5344 Discontinued
0.6667 Remote Similarity NPD5776 Phase 2
0.6667 Remote Similarity NPD8513 Phase 3
0.6667 Remote Similarity NPD8516 Approved
0.6667 Remote Similarity NPD8517 Approved
0.6667 Remote Similarity NPD6925 Approved
0.6667 Remote Similarity NPD8515 Approved
0.6632 Remote Similarity NPD7332 Phase 2
0.6632 Remote Similarity NPD7514 Phase 3
0.661 Remote Similarity NPD6370 Approved
0.6596 Remote Similarity NPD7145 Approved
0.6588 Remote Similarity NPD368 Approved
0.6577 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6577 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6569 Remote Similarity NPD7637 Suspended
0.6569 Remote Similarity NPD7087 Discontinued
0.6562 Remote Similarity NPD6902 Approved
0.6557 Remote Similarity NPD7319 Approved
0.6555 Remote Similarity NPD6067 Discontinued
0.6535 Remote Similarity NPD6051 Approved
0.6522 Remote Similarity NPD6926 Approved
0.6522 Remote Similarity NPD6924 Approved
0.6509 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6505 Remote Similarity NPD5779 Approved
0.6505 Remote Similarity NPD5778 Approved
0.6505 Remote Similarity NPD6399 Phase 3
0.6495 Remote Similarity NPD3667 Approved
0.6491 Remote Similarity NPD8133 Approved
0.6471 Remote Similarity NPD3168 Discontinued
0.6465 Remote Similarity NPD1694 Approved
0.6465 Remote Similarity NPD6893 Approved
0.6458 Remote Similarity NPD7509 Discontinued
0.6449 Remote Similarity NPD6648 Approved
0.6441 Remote Similarity NPD6059 Approved
0.6441 Remote Similarity NPD6054 Approved
0.6421 Remote Similarity NPD7322 Clinical (unspecified phase)
0.64 Remote Similarity NPD3618 Phase 1
0.6393 Remote Similarity NPD8293 Discontinued
0.6392 Remote Similarity NPD6898 Phase 1
0.6387 Remote Similarity NPD6016 Approved
0.6387 Remote Similarity NPD6015 Approved
0.6383 Remote Similarity NPD6933 Approved
0.6372 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6364 Remote Similarity NPD4786 Approved
0.6344 Remote Similarity NPD1811 Approved
0.6344 Remote Similarity NPD1810 Approved
0.6341 Remote Similarity NPD7736 Approved
0.6333 Remote Similarity NPD5988 Approved
0.6327 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6325 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6325 Remote Similarity NPD7115 Discovery
0.6325 Remote Similarity NPD6009 Approved
0.6316 Remote Similarity NPD6932 Approved
0.6316 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6306 Remote Similarity NPD6008 Approved
0.6289 Remote Similarity NPD4748 Discontinued
0.6289 Remote Similarity NPD6928 Phase 2
0.6286 Remote Similarity NPD7748 Approved
0.6281 Remote Similarity NPD8328 Phase 3
0.6264 Remote Similarity NPD6922 Approved
0.6264 Remote Similarity NPD6923 Approved
0.6262 Remote Similarity NPD7902 Approved
0.6261 Remote Similarity NPD6882 Approved
0.6261 Remote Similarity NPD6053 Discontinued
0.625 Remote Similarity NPD7515 Phase 2
0.6239 Remote Similarity NPD4159 Approved
0.6238 Remote Similarity NPD4249 Approved
0.623 Remote Similarity NPD7492 Approved
0.6214 Remote Similarity NPD5328 Approved
0.62 Remote Similarity NPD3666 Approved
0.62 Remote Similarity NPD3665 Phase 1
0.62 Remote Similarity NPD3133 Approved
0.6198 Remote Similarity NPD5126 Approved
0.6198 Remote Similarity NPD5125 Phase 3
0.6196 Remote Similarity NPD7143 Approved
0.6196 Remote Similarity NPD7144 Approved
0.619 Remote Similarity NPD4202 Approved
0.6186 Remote Similarity NPD6683 Phase 2
0.6182 Remote Similarity NPD5211 Phase 2
0.6179 Remote Similarity NPD6616 Approved
0.6176 Remote Similarity NPD4250 Approved
0.6176 Remote Similarity NPD4251 Approved
0.617 Remote Similarity NPD4785 Approved
0.617 Remote Similarity NPD4784 Approved
0.6161 Remote Similarity NPD7128 Approved
0.6161 Remote Similarity NPD5739 Approved
0.6161 Remote Similarity NPD6675 Approved
0.6161 Remote Similarity NPD6402 Approved
0.6161 Remote Similarity NPD6640 Phase 3
0.6154 Remote Similarity NPD7838 Discovery
0.6154 Remote Similarity NPD46 Approved
0.6154 Remote Similarity NPD6698 Approved
0.6129 Remote Similarity NPD4243 Approved
0.6129 Remote Similarity NPD8074 Phase 3
0.6129 Remote Similarity NPD7151 Approved
0.6129 Remote Similarity NPD7152 Approved
0.6129 Remote Similarity NPD7078 Approved
0.6129 Remote Similarity NPD7150 Approved
0.6111 Remote Similarity NPD4755 Approved
0.6106 Remote Similarity NPD5701 Approved
0.6106 Remote Similarity NPD5697 Approved
0.6106 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6095 Remote Similarity NPD6411 Approved
0.6095 Remote Similarity NPD6079 Approved
0.608 Remote Similarity NPD6033 Approved
0.6071 Remote Similarity NPD342 Phase 1
0.6071 Remote Similarity NPD5141 Approved
0.6068 Remote Similarity NPD4632 Approved
0.6053 Remote Similarity NPD6899 Approved
0.6053 Remote Similarity NPD6881 Approved
0.6053 Remote Similarity NPD7320 Approved
0.6053 Remote Similarity NPD6011 Approved
0.604 Remote Similarity NPD3668 Phase 3
0.6038 Remote Similarity NPD8171 Discontinued
0.6022 Remote Similarity NPD2254 Approved
0.6022 Remote Similarity NPD2686 Approved
0.6022 Remote Similarity NPD2687 Approved
0.6019 Remote Similarity NPD5222 Approved
0.6019 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6019 Remote Similarity NPD5221 Approved
0.6019 Remote Similarity NPD4697 Phase 3
0.6016 Remote Similarity NPD8449 Approved
0.6 Remote Similarity NPD6014 Approved
0.6 Remote Similarity NPD7136 Phase 2
0.6 Remote Similarity NPD6372 Approved
0.6 Remote Similarity NPD5286 Approved
0.6 Remote Similarity NPD4696 Approved
0.6 Remote Similarity NPD4700 Approved
0.6 Remote Similarity NPD6013 Approved
0.6 Remote Similarity NPD5285 Approved
0.6 Remote Similarity NPD6012 Approved
0.6 Remote Similarity NPD6373 Approved
0.5984 Remote Similarity NPD6914 Discontinued
0.5981 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5981 Remote Similarity NPD5282 Discontinued
0.5981 Remote Similarity NPD7900 Approved
0.598 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5969 Remote Similarity NPD8450 Suspended
0.5963 Remote Similarity NPD5173 Approved
0.5963 Remote Similarity NPD6083 Phase 2
0.5963 Remote Similarity NPD6084 Phase 2
0.596 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5948 Remote Similarity NPD6371 Approved
0.5948 Remote Similarity NPD7102 Approved
0.5948 Remote Similarity NPD7290 Approved
0.5948 Remote Similarity NPD6883 Approved
0.5946 Remote Similarity NPD5223 Approved
0.5943 Remote Similarity NPD8035 Phase 2
0.5943 Remote Similarity NPD8034 Phase 2
0.5938 Remote Similarity NPD5275 Approved
0.5938 Remote Similarity NPD4190 Phase 3
0.5926 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5926 Remote Similarity NPD5695 Phase 3
0.5922 Remote Similarity NPD7521 Approved
0.5922 Remote Similarity NPD7146 Approved
0.5922 Remote Similarity NPD6409 Approved
0.5922 Remote Similarity NPD4623 Approved
0.5922 Remote Similarity NPD5330 Approved
0.5922 Remote Similarity NPD4519 Discontinued
0.5922 Remote Similarity NPD6684 Approved
0.5922 Remote Similarity NPD5279 Phase 3
0.5922 Remote Similarity NPD7334 Approved
0.5913 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5909 Remote Similarity NPD1145 Discontinued
0.5905 Remote Similarity NPD6101 Approved

Structure

External Identifiers

PubChem CID   11522458
ChEMBL   CHEMBL2252775
ZINC  

Physicochemical Properties

Molecular Weight:  310.18
ALogP:  0.2654
MLogP:  2.78
XLogP:  0.321
# Rotatable Bonds:  8
Polar Surface Area:  68.15
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  22

Download Data

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