Natural Product: NPC34562

Natural Product ID:  NPC34562
Common Name:   5Alpha,6Alpha-Epoxycabenoside D
IUPAC Name:  
Synonyms:   5alpha,6alpha-epoxycabenoside D
Molecular Formula:   C36H60O10
Standard InCHIKey:  BUMOXZUDDZSIRR-GTFSWYFYSA-N
Standard InCHI:  InChI=1S/C36H60O10/c1-18(9-11-23(38)32(4,5)43)19-13-14-33(6)22-15-26-36(46-26)21(35(22,8)24(39)16-34(19,33)7)10-12-25(31(36,2)3)45-30-29(42)28(41)27(40)20(17-37)44-30/h18-23,25-30,37-38,40-43H,9-17H2,1-8H3/t18-,19-,20-,21+,22+,23-,25+,26+,27-,28+,29-,30+,33+,34-,35+,36-/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@@]4(C2(C)C)O[C@H]4C[C@@H]2[C@@]3(C)C(=O)C[C@]3([C@@]2(C)CC[C@@H]3[C@@H](CC[C@H](C(O)(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)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
NPO33132 bryonia dioica Species Cucurbitaceae Eukaryota Roots PMID[11858752]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 70 % DrugMatrix in vitro pharmacology data
NPT2 Others Unspecified Inhibition = 28.6 % 23586849
NPT80 Cell Line Raji Homo sapiens Activity = 60 % 20045640
NPT2 Others Unspecified Inhibition = 95.3 % 12444692
NPT2 Others Unspecified Inhibition = 0 % 16202590

  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 NPC34562 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
0.9223 High Similarity NPC477492
0.9223 High Similarity NPC477489
0.9082 High Similarity NPC41843
0.9072 High Similarity NPC472273
0.899 High Similarity NPC477172
0.8942 High Similarity NPC473062
0.8932 High Similarity NPC208333
0.8932 High Similarity NPC227879
0.8922 High Similarity NPC203974
0.8889 High Similarity NPC20028
0.8824 High Similarity NPC215408
0.875 High Similarity NPC236753
0.875 High Similarity NPC228190
0.8725 High Similarity NPC470167
0.8713 High Similarity NPC80191
0.8713 High Similarity NPC310031
0.8654 High Similarity NPC202898
0.8654 High Similarity NPC92890
0.8654 High Similarity NPC469826
0.8654 High Similarity NPC475319
0.8627 High Similarity NPC107385
0.8598 High Similarity NPC97002
0.8586 High Similarity NPC252056
0.8585 High Similarity NPC469824
0.8571 High Similarity NPC8431
0.8571 High Similarity NPC151214
0.8571 High Similarity NPC92297
0.8571 High Similarity NPC191915
0.8571 High Similarity NPC473817
0.8571 High Similarity NPC94086
0.8571 High Similarity NPC273002
0.8571 High Similarity NPC233433
0.8571 High Similarity NPC220836
0.8529 High Similarity NPC471254
0.8529 High Similarity NPC80640
0.8526 High Similarity NPC43912
0.8526 High Similarity NPC140446
0.8515 High Similarity NPC80417
0.8485 Intermediate Similarity NPC215570
0.8476 Intermediate Similarity NPC472079
0.8454 Intermediate Similarity NPC279329
0.8431 Intermediate Similarity NPC178853
0.8411 Intermediate Similarity NPC274833
0.8396 Intermediate Similarity NPC87393
0.8396 Intermediate Similarity NPC469825
0.8367 Intermediate Similarity NPC36372
0.8367 Intermediate Similarity NPC293609
0.8365 Intermediate Similarity NPC469827
0.8365 Intermediate Similarity NPC267637
0.8351 Intermediate Similarity NPC82955
0.8351 Intermediate Similarity NPC131466
0.835 Intermediate Similarity NPC470172
0.8333 Intermediate Similarity NPC207845
0.8333 Intermediate Similarity NPC472719
0.8318 Intermediate Similarity NPC470622
0.8318 Intermediate Similarity NPC66513
0.8317 Intermediate Similarity NPC471241
0.8316 Intermediate Similarity NPC290612
0.83 Intermediate Similarity NPC17336
0.83 Intermediate Similarity NPC94582
0.83 Intermediate Similarity NPC57964
0.8286 Intermediate Similarity NPC273189
0.8286 Intermediate Similarity NPC158367
0.8286 Intermediate Similarity NPC158051
0.8286 Intermediate Similarity NPC184805
0.8286 Intermediate Similarity NPC119628
0.8283 Intermediate Similarity NPC161035
0.8283 Intermediate Similarity NPC311246
0.8283 Intermediate Similarity NPC277774
0.8283 Intermediate Similarity NPC167644
0.8269 Intermediate Similarity NPC471253
0.8269 Intermediate Similarity NPC473406
0.8247 Intermediate Similarity NPC281004
0.8247 Intermediate Similarity NPC226491
0.8247 Intermediate Similarity NPC477614
0.8218 Intermediate Similarity NPC475765
0.8218 Intermediate Similarity NPC238796
0.8218 Intermediate Similarity NPC237071
0.8218 Intermediate Similarity NPC203434
0.8218 Intermediate Similarity NPC296936
0.8218 Intermediate Similarity NPC476728
0.8218 Intermediate Similarity NPC475785
0.8208 Intermediate Similarity NPC138219
0.8208 Intermediate Similarity NPC475234
0.8208 Intermediate Similarity NPC471430
0.8208 Intermediate Similarity NPC40716
0.8208 Intermediate Similarity NPC126753
0.8208 Intermediate Similarity NPC475630
0.82 Intermediate Similarity NPC473503
0.82 Intermediate Similarity NPC477224
0.82 Intermediate Similarity NPC175
0.82 Intermediate Similarity NPC309866
0.82 Intermediate Similarity NPC113500
0.82 Intermediate Similarity NPC3538
0.8198 Intermediate Similarity NPC179429
0.8182 Intermediate Similarity NPC307167
0.8182 Intermediate Similarity NPC79193
0.8182 Intermediate Similarity NPC210759
0.8182 Intermediate Similarity NPC229801
0.8182 Intermediate Similarity NPC473830
0.8182 Intermediate Similarity NPC204881
0.8163 Intermediate Similarity NPC102725
0.8163 Intermediate Similarity NPC473472
0.8155 Intermediate Similarity NPC470030
0.8144 Intermediate Similarity NPC202937
0.8137 Intermediate Similarity NPC266417
0.8131 Intermediate Similarity NPC231566
0.8131 Intermediate Similarity NPC473688
0.8131 Intermediate Similarity NPC88744
0.8131 Intermediate Similarity NPC471626
0.8131 Intermediate Similarity NPC262567
0.812 Intermediate Similarity NPC477490
0.812 Intermediate Similarity NPC114306
0.8119 Intermediate Similarity NPC469710
0.8119 Intermediate Similarity NPC473064
0.8119 Intermediate Similarity NPC473065
0.8119 Intermediate Similarity NPC477494
0.8119 Intermediate Similarity NPC473067
0.8119 Intermediate Similarity NPC92196
0.8119 Intermediate Similarity NPC305808
0.8113 Intermediate Similarity NPC306776
0.8113 Intermediate Similarity NPC166079
0.8108 Intermediate Similarity NPC472718
0.81 Intermediate Similarity NPC473726
0.8095 Intermediate Similarity NPC476837
0.8095 Intermediate Similarity NPC139181
0.8095 Intermediate Similarity NPC97260
0.8091 Intermediate Similarity NPC73986
0.8081 Intermediate Similarity NPC473542
0.8081 Intermediate Similarity NPC223143
0.8081 Intermediate Similarity NPC65550
0.8077 Intermediate Similarity NPC108227
0.8077 Intermediate Similarity NPC472081
0.8077 Intermediate Similarity NPC476512
0.8077 Intermediate Similarity NPC476839
0.8077 Intermediate Similarity NPC476838
0.8077 Intermediate Similarity NPC475574
0.8073 Intermediate Similarity NPC272242
0.8056 Intermediate Similarity NPC240125
0.8056 Intermediate Similarity NPC473844
0.8056 Intermediate Similarity NPC51947
0.8056 Intermediate Similarity NPC91583
0.8041 Intermediate Similarity NPC80700
0.8039 Intermediate Similarity NPC235109
0.8039 Intermediate Similarity NPC473287
0.8039 Intermediate Similarity NPC142264
0.8039 Intermediate Similarity NPC476510
0.8039 Intermediate Similarity NPC193785
0.8039 Intermediate Similarity NPC163685
0.802 Intermediate Similarity NPC305418
0.802 Intermediate Similarity NPC473774
0.802 Intermediate Similarity NPC477495
0.802 Intermediate Similarity NPC24960
0.802 Intermediate Similarity NPC252253
0.802 Intermediate Similarity NPC45959
0.802 Intermediate Similarity NPC30687
0.8019 Intermediate Similarity NPC100078
0.8019 Intermediate Similarity NPC88469
0.8 Intermediate Similarity NPC476668
0.8 Intermediate Similarity NPC213528
0.8 Intermediate Similarity NPC310138
0.8 Intermediate Similarity NPC149966
0.8 Intermediate Similarity NPC157571
0.8 Intermediate Similarity NPC114700
0.8 Intermediate Similarity NPC5632
0.8 Intermediate Similarity NPC244969
0.8 Intermediate Similarity NPC475878
0.8 Intermediate Similarity NPC59006
0.8 Intermediate Similarity NPC471245
0.8 Intermediate Similarity NPC470029
0.8 Intermediate Similarity NPC473637
0.8 Intermediate Similarity NPC94919
0.8 Intermediate Similarity NPC134967
0.7983 Intermediate Similarity NPC477493
0.7982 Intermediate Similarity NPC52241
0.7982 Intermediate Similarity NPC475317
0.7982 Intermediate Similarity NPC471431
0.7982 Intermediate Similarity NPC154856
0.798 Intermediate Similarity NPC61688
0.7963 Intermediate Similarity NPC207693
0.7963 Intermediate Similarity NPC230888
0.7961 Intermediate Similarity NPC477223
0.7961 Intermediate Similarity NPC74466
0.7961 Intermediate Similarity NPC470591
0.7961 Intermediate Similarity NPC477222
0.7961 Intermediate Similarity NPC233649
0.7961 Intermediate Similarity NPC470028
0.7961 Intermediate Similarity NPC470632
0.7959 Intermediate Similarity NPC263802
0.7946 Intermediate Similarity NPC475490
0.7941 Intermediate Similarity NPC62407
0.7941 Intermediate Similarity NPC82633
0.7941 Intermediate Similarity NPC287354
0.7928 Intermediate Similarity NPC102619
0.7921 Intermediate Similarity NPC137004
0.7921 Intermediate Similarity NPC149400
0.7921 Intermediate Similarity NPC144790
0.7921 Intermediate Similarity NPC476669
0.7921 Intermediate Similarity NPC172838
0.7921 Intermediate Similarity NPC475307

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC34562 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
0.8725 High Similarity NPD8170 Clinical (unspecified phase)
0.7745 Intermediate Similarity NPD8171 Discontinued
0.7611 Intermediate Similarity NPD8133 Approved
0.7568 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7414 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD7507 Approved
0.7317 Intermediate Similarity NPD7319 Approved
0.7263 Intermediate Similarity NPD3703 Phase 2
0.7232 Intermediate Similarity NPD6412 Phase 2
0.7216 Intermediate Similarity NPD6114 Approved
0.7216 Intermediate Similarity NPD6697 Approved
0.7216 Intermediate Similarity NPD6118 Approved
0.7216 Intermediate Similarity NPD6115 Approved
0.719 Intermediate Similarity NPD8328 Phase 3
0.7179 Intermediate Similarity NPD6940 Discontinued
0.7113 Intermediate Similarity NPD6116 Phase 1
0.7097 Intermediate Similarity NPD7736 Approved
0.7071 Intermediate Similarity NPD6928 Phase 2
0.7018 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.701 Intermediate Similarity NPD6117 Approved
0.6967 Remote Similarity NPD6370 Approved
0.6947 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6947 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6937 Remote Similarity NPD1700 Approved
0.6917 Remote Similarity NPD7328 Approved
0.6917 Remote Similarity NPD7327 Approved
0.6885 Remote Similarity NPD8296 Approved
0.6885 Remote Similarity NPD8335 Approved
0.6885 Remote Similarity NPD8380 Approved
0.6885 Remote Similarity NPD8378 Approved
0.6885 Remote Similarity NPD8379 Approved
0.688 Remote Similarity NPD8293 Discontinued
0.6863 Remote Similarity NPD3669 Approved
0.6863 Remote Similarity NPD3670 Clinical (unspecified phase)
0.686 Remote Similarity NPD7516 Approved
0.6832 Remote Similarity NPD1780 Approved
0.6832 Remote Similarity NPD1779 Approved
0.6822 Remote Similarity NPD8035 Phase 2
0.6822 Remote Similarity NPD8034 Phase 2
0.6804 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6803 Remote Similarity NPD6054 Approved
0.6803 Remote Similarity NPD8377 Approved
0.6803 Remote Similarity NPD6059 Approved
0.6803 Remote Similarity NPD8294 Approved
0.6748 Remote Similarity NPD8033 Approved
0.6737 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6737 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6737 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6639 Remote Similarity NPD8297 Approved
0.6639 Remote Similarity NPD6882 Approved
0.6632 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6632 Remote Similarity NPD5360 Phase 3
0.6613 Remote Similarity NPD6016 Approved
0.6613 Remote Similarity NPD6015 Approved
0.6587 Remote Similarity NPD7492 Approved
0.6581 Remote Similarity NPD6686 Approved
0.6566 Remote Similarity NPD3702 Approved
0.656 Remote Similarity NPD5988 Approved
0.6557 Remote Similarity NPD6009 Approved
0.6535 Remote Similarity NPD6616 Approved
0.6532 Remote Similarity NPD6319 Approved
0.6525 Remote Similarity NPD6373 Approved
0.6525 Remote Similarity NPD6372 Approved
0.6525 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6495 Remote Similarity NPD4245 Approved
0.6495 Remote Similarity NPD4244 Approved
0.6495 Remote Similarity NPD4789 Approved
0.6484 Remote Similarity NPD7078 Approved
0.648 Remote Similarity NPD6921 Approved
0.6471 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6466 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6466 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6465 Remote Similarity NPD1811 Approved
0.6465 Remote Similarity NPD1810 Approved
0.6446 Remote Similarity NPD4632 Approved
0.6435 Remote Similarity NPD8083 Approved
0.6435 Remote Similarity NPD8138 Approved
0.6435 Remote Similarity NPD8085 Approved
0.6435 Remote Similarity NPD8139 Approved
0.6435 Remote Similarity NPD8086 Approved
0.6435 Remote Similarity NPD8084 Approved
0.6435 Remote Similarity NPD8082 Approved
0.6423 Remote Similarity NPD7115 Discovery
0.6417 Remote Similarity NPD6649 Approved
0.6417 Remote Similarity NPD6650 Approved
0.6415 Remote Similarity NPD7520 Clinical (unspecified phase)
0.641 Remote Similarity NPD7128 Approved
0.641 Remote Similarity NPD6675 Approved
0.641 Remote Similarity NPD6402 Approved
0.641 Remote Similarity NPD5739 Approved
0.641 Remote Similarity NPD6008 Approved
0.6392 Remote Similarity NPD3698 Phase 2
0.6379 Remote Similarity NPD8276 Approved
0.6379 Remote Similarity NPD8275 Approved
0.6349 Remote Similarity NPD8513 Phase 3
0.6349 Remote Similarity NPD7503 Approved
0.6349 Remote Similarity NPD8515 Approved
0.6349 Remote Similarity NPD8517 Approved
0.6349 Remote Similarity NPD8516 Approved
0.6339 Remote Similarity NPD7991 Discontinued
0.6327 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6325 Remote Similarity NPD8081 Approved
0.6316 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6308 Remote Similarity NPD6033 Approved
0.6303 Remote Similarity NPD6899 Approved
0.6303 Remote Similarity NPD7320 Approved
0.6303 Remote Similarity NPD6881 Approved
0.6281 Remote Similarity NPD8130 Phase 1
0.6271 Remote Similarity NPD8393 Approved
0.6263 Remote Similarity NPD6081 Approved
0.6263 Remote Similarity NPD4758 Discontinued
0.6263 Remote Similarity NPD5777 Approved
0.625 Remote Similarity NPD7604 Phase 2
0.625 Remote Similarity NPD6067 Discontinued
0.6228 Remote Similarity NPD4755 Approved
0.6218 Remote Similarity NPD5697 Approved
0.6218 Remote Similarity NPD5701 Approved
0.6218 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6214 Remote Similarity NPD3671 Phase 1
0.6214 Remote Similarity NPD5364 Discontinued
0.6198 Remote Similarity NPD4634 Approved
0.6198 Remote Similarity NPD6883 Approved
0.6198 Remote Similarity NPD7290 Approved
0.6198 Remote Similarity NPD7102 Approved
0.6182 Remote Similarity NPD5328 Approved
0.6167 Remote Similarity NPD8174 Phase 2
0.6162 Remote Similarity NPD2686 Approved
0.6162 Remote Similarity NPD2687 Approved
0.6162 Remote Similarity NPD2254 Approved
0.6161 Remote Similarity NPD6399 Phase 3
0.6148 Remote Similarity NPD6617 Approved
0.6148 Remote Similarity NPD6869 Approved
0.6148 Remote Similarity NPD6847 Approved
0.6121 Remote Similarity NPD4696 Approved
0.6121 Remote Similarity NPD5285 Approved
0.6121 Remote Similarity NPD4700 Approved
0.6121 Remote Similarity NPD5286 Approved
0.6121 Remote Similarity NPD8418 Phase 2
0.6116 Remote Similarity NPD6014 Approved
0.6116 Remote Similarity NPD6013 Approved
0.6116 Remote Similarity NPD6012 Approved
0.6094 Remote Similarity NPD5983 Phase 2
0.6087 Remote Similarity NPD7902 Approved
0.6082 Remote Similarity NPD4224 Phase 2
0.6071 Remote Similarity NPD6079 Approved
0.6042 Remote Similarity NPD371 Approved
0.6034 Remote Similarity NPD7638 Approved
0.6033 Remote Similarity NPD6011 Approved
0.6031 Remote Similarity NPD6336 Discontinued
0.6017 Remote Similarity NPD5225 Approved
0.6017 Remote Similarity NPD4633 Approved
0.6017 Remote Similarity NPD5226 Approved
0.6017 Remote Similarity NPD5224 Approved
0.6017 Remote Similarity NPD5211 Phase 2
0.6016 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6 Remote Similarity NPD6920 Discontinued
0.6 Remote Similarity NPD4697 Phase 3
0.6 Remote Similarity NPD4768 Approved
0.6 Remote Similarity NPD4767 Approved
0.5983 Remote Similarity NPD7639 Approved
0.5983 Remote Similarity NPD7640 Approved
0.5966 Remote Similarity NPD5175 Approved
0.5966 Remote Similarity NPD5174 Approved
0.5965 Remote Similarity NPD7748 Approved
0.595 Remote Similarity NPD8307 Discontinued
0.595 Remote Similarity NPD8140 Approved
0.5932 Remote Similarity NPD5223 Approved
0.5926 Remote Similarity NPD4788 Approved
0.5917 Remote Similarity NPD5141 Approved
0.5909 Remote Similarity NPD3618 Phase 1
0.5905 Remote Similarity NPD4238 Approved
0.5905 Remote Similarity NPD4802 Phase 2
0.5902 Remote Similarity NPD4729 Approved
0.5902 Remote Similarity NPD4730 Approved
0.5882 Remote Similarity NPD7632 Discontinued
0.5882 Remote Similarity NPD8301 Approved
0.5882 Remote Similarity NPD8300 Approved
0.5877 Remote Similarity NPD4202 Approved
0.5872 Remote Similarity NPD4786 Approved
0.5862 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5862 Remote Similarity NPD5221 Approved
0.5862 Remote Similarity NPD5222 Approved
0.5854 Remote Similarity NPD8306 Approved
0.5854 Remote Similarity NPD8305 Approved
0.5849 Remote Similarity NPD7329 Approved
0.5842 Remote Similarity NPD4787 Phase 1
0.5833 Remote Similarity NPD4754 Approved
0.5827 Remote Similarity NPD6274 Approved
0.5826 Remote Similarity NPD7900 Approved
0.5826 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5814 Remote Similarity NPD7101 Approved
0.5814 Remote Similarity NPD7100 Approved
0.5812 Remote Similarity NPD6084 Phase 2
0.5812 Remote Similarity NPD6083 Phase 2
0.5812 Remote Similarity NPD5173 Approved
0.5806 Remote Similarity NPD5250 Approved
0.5806 Remote Similarity NPD5247 Approved
0.5806 Remote Similarity NPD5248 Approved
0.5806 Remote Similarity NPD8087 Discontinued
0.5806 Remote Similarity NPD5249 Phase 3

Structure

External Identifiers

PubChem CID   11039571
ChEMBL   CHEMBL507538
ZINC  

Physicochemical Properties

Molecular Weight:  652.42
ALogP:  -1.1794
MLogP:  4.32
XLogP:  4.309
# Rotatable Bonds:  22
Polar Surface Area:  169.44
# H-Bond Aceptor:  10
# H-Bond Donor:  6
# Rings:  6
# Heavy Atoms:  46

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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