Natural Product: NPC478152

Natural Product ID:  NPC478152
Common Name:   n.a.
IUPAC Name:   (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Synonyms:   xanifolia-Y3
Molecular Formula:   C56H86O23
Standard InCHIKey:  RIHFRRZHVHNGFQ-PTEMOXQYSA-N
Standard InCHI:  InChI=1S/C56H86O23/c1-11-23(3)47(70)78-44-45(79-48(71)24(4)12-2)56(22-59)28(19-52(44,6)7)27-13-14-32-53(8)17-16-29(25(5)26(53)15-18-54(32,9)55(27,10)42(66)43(56)67)72-51-41(77-50-37(64)35(62)33(60)30(20-57)73-50)39(38(65)40(76-51)46(68)69)75-49-36(63)34(61)31(21-58)74-49/h11-13,25-26,28-45,49-51,57-67H,14-22H2,1-10H3,(H,68,69)/b23-11-,24-12-/t25-,26-,28-,29-,30+,31-,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,49-,50-,51+,53-,54+,55-,56-/m0/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@H]2C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)/C(=CC)/C)OC(=O)/C(=CC)/C)CO)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
NPO30992 Xanthoceras sorbifolia Species Sapindaceae Eukaryota husks Inner Mongolia, China 2004-SEP PMID[18549275]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT377 Cell Line OVCAR-3 Homo sapiens IC50 = 4000 nM 18549275

  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 NPC478152 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
1.0 High Similarity NPC478153
1.0 High Similarity NPC478150
0.9917 High Similarity NPC478155
0.9917 High Similarity NPC173435
0.9917 High Similarity NPC301639
0.9917 High Similarity NPC478064
0.9917 High Similarity NPC134914
0.9917 High Similarity NPC172374
0.9917 High Similarity NPC25998
0.9917 High Similarity NPC475377
0.9917 High Similarity NPC262796
0.9917 High Similarity NPC264566
0.9917 High Similarity NPC45346
0.9917 High Similarity NPC478151
0.9917 High Similarity NPC329993
0.9917 High Similarity NPC475167
0.9917 High Similarity NPC478065
0.9917 High Similarity NPC476074
0.9835 High Similarity NPC478154
0.9833 High Similarity NPC470913
0.9833 High Similarity NPC477079
0.9833 High Similarity NPC477077
0.9833 High Similarity NPC477076
0.9752 High Similarity NPC477197
0.975 High Similarity NPC329923
0.975 High Similarity NPC477193
0.975 High Similarity NPC477192
0.975 High Similarity NPC477075
0.975 High Similarity NPC477078
0.975 High Similarity NPC477191
0.975 High Similarity NPC475281
0.975 High Similarity NPC477194
0.9672 High Similarity NPC46823
0.9672 High Similarity NPC178264
0.9672 High Similarity NPC30279
0.9672 High Similarity NPC71391
0.9672 High Similarity NPC192765
0.9672 High Similarity NPC277212
0.9672 High Similarity NPC473918
0.9669 High Similarity NPC472267
0.9669 High Similarity NPC305793
0.9669 High Similarity NPC82380
0.9669 High Similarity NPC141600
0.9669 High Similarity NPC269484
0.9669 High Similarity NPC477196
0.9669 High Similarity NPC273878
0.9669 High Similarity NPC470912
0.9669 High Similarity NPC107536
0.9669 High Similarity NPC11577
0.9669 High Similarity NPC252289
0.9669 High Similarity NPC88311
0.9669 High Similarity NPC244296
0.9669 High Similarity NPC1314
0.9669 High Similarity NPC252657
0.9669 High Similarity NPC280029
0.9669 High Similarity NPC97918
0.9669 High Similarity NPC470518
0.9669 High Similarity NPC115656
0.9669 High Similarity NPC9470
0.9593 High Similarity NPC225791
0.959 High Similarity NPC476774
0.959 High Similarity NPC271610
0.959 High Similarity NPC476775
0.959 High Similarity NPC476780
0.9512 High Similarity NPC312650
0.9512 High Similarity NPC476776
0.9512 High Similarity NPC477195
0.9508 High Similarity NPC47995
0.9508 High Similarity NPC265841
0.9417 High Similarity NPC478066
0.936 High Similarity NPC476777
0.936 High Similarity NPC476778
0.9291 High Similarity NPC596
0.9286 High Similarity NPC279915
0.9286 High Similarity NPC110700
0.928 High Similarity NPC476779
0.9262 High Similarity NPC285091
0.9213 High Similarity NPC471089
0.9213 High Similarity NPC190065
0.9213 High Similarity NPC141215
0.918 High Similarity NPC470477
0.9174 High Similarity NPC107966
0.9174 High Similarity NPC235438
0.9174 High Similarity NPC40775
0.9174 High Similarity NPC249848
0.9141 High Similarity NPC140045
0.9141 High Similarity NPC295885
0.9134 High Similarity NPC262813
0.9113 High Similarity NPC470475
0.9098 High Similarity NPC202666
0.9098 High Similarity NPC30735
0.9098 High Similarity NPC262199
0.9098 High Similarity NPC281148
0.9098 High Similarity NPC471964
0.9098 High Similarity NPC14617
0.9098 High Similarity NPC235405
0.9098 High Similarity NPC471961
0.9083 High Similarity NPC470914
0.9062 High Similarity NPC251998
0.9032 High Similarity NPC470780
0.9032 High Similarity NPC470516
0.9024 High Similarity NPC23275
0.9024 High Similarity NPC471963
0.9024 High Similarity NPC471962
0.9024 High Similarity NPC247315
0.9016 High Similarity NPC213952
0.9016 High Similarity NPC471965
0.9008 High Similarity NPC236657
0.9008 High Similarity NPC118440
0.8968 High Similarity NPC300655
0.8968 High Similarity NPC43589
0.8968 High Similarity NPC311178
0.8968 High Similarity NPC222951
0.896 High Similarity NPC470476
0.8952 High Similarity NPC470218
0.8943 High Similarity NPC257211
0.8934 High Similarity NPC11242
0.8934 High Similarity NPC222580
0.8934 High Similarity NPC302887
0.8934 High Similarity NPC86222
0.8934 High Similarity NPC159309
0.8934 High Similarity NPC104372
0.8934 High Similarity NPC171544
0.8934 High Similarity NPC22956
0.8934 High Similarity NPC31838
0.8934 High Similarity NPC223301
0.8934 High Similarity NPC62725
0.8934 High Similarity NPC301449
0.8934 High Similarity NPC297263
0.8934 High Similarity NPC187618
0.8934 High Similarity NPC64715
0.8934 High Similarity NPC75417
0.8934 High Similarity NPC114484
0.8926 High Similarity NPC208381
0.8926 High Similarity NPC469945
0.8926 High Similarity NPC35405
0.8926 High Similarity NPC6377
0.8926 High Similarity NPC309780
0.8926 High Similarity NPC11551
0.8926 High Similarity NPC180550
0.8926 High Similarity NPC473884
0.8926 High Similarity NPC475171
0.8926 High Similarity NPC157868
0.8926 High Similarity NPC39211
0.8926 High Similarity NPC214484
0.8926 High Similarity NPC472949
0.8926 High Similarity NPC114441
0.8917 High Similarity NPC224121
0.8898 High Similarity NPC473679
0.8898 High Similarity NPC475444
0.8898 High Similarity NPC196874
0.8898 High Similarity NPC475177
0.8898 High Similarity NPC233223
0.8898 High Similarity NPC183816
0.8898 High Similarity NPC319719
0.8898 High Similarity NPC324933
0.8898 High Similarity NPC322904
0.8871 High Similarity NPC470922
0.8871 High Similarity NPC33068
0.8862 High Similarity NPC4749
0.8862 High Similarity NPC80986
0.8862 High Similarity NPC187290
0.8862 High Similarity NPC236870
0.8862 High Similarity NPC313110
0.8862 High Similarity NPC10607
0.8862 High Similarity NPC475591
0.8862 High Similarity NPC131469
0.8862 High Similarity NPC162574
0.8862 High Similarity NPC21691
0.8852 High Similarity NPC109607
0.8852 High Similarity NPC107338
0.8843 High Similarity NPC286347
0.881 High Similarity NPC45606
0.881 High Similarity NPC220838
0.88 High Similarity NPC284449
0.88 High Similarity NPC469947
0.88 High Similarity NPC181066
0.879 High Similarity NPC302543
0.879 High Similarity NPC258617
0.879 High Similarity NPC200049
0.879 High Similarity NPC44716
0.879 High Similarity NPC283417
0.879 High Similarity NPC2370
0.878 High Similarity NPC31193
0.878 High Similarity NPC170084
0.878 High Similarity NPC476204
0.878 High Similarity NPC242840
0.877 High Similarity NPC475775
0.877 High Similarity NPC122971
0.877 High Similarity NPC192791
0.877 High Similarity NPC476529
0.876 High Similarity NPC473405
0.874 High Similarity NPC309096
0.874 High Similarity NPC54614
0.872 High Similarity NPC160452
0.8699 High Similarity NPC294112
0.8699 High Similarity NPC476150
0.8699 High Similarity NPC473645
0.8699 High Similarity NPC476127
0.8689 High Similarity NPC232237

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC478152 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
0.9098 High Similarity NPD8328 Phase 3
0.876 High Similarity NPD8295 Clinical (unspecified phase)
0.8092 Intermediate Similarity NPD7736 Approved
0.8047 Intermediate Similarity NPD8513 Phase 3
0.8047 Intermediate Similarity NPD8515 Approved
0.8047 Intermediate Similarity NPD8517 Approved
0.8047 Intermediate Similarity NPD8516 Approved
0.803 Intermediate Similarity NPD7319 Approved
0.7951 Intermediate Similarity NPD6686 Approved
0.7939 Intermediate Similarity NPD7507 Approved
0.7907 Intermediate Similarity NPD8033 Approved
0.7829 Intermediate Similarity NPD8377 Approved
0.7829 Intermediate Similarity NPD8294 Approved
0.7778 Intermediate Similarity NPD8133 Approved
0.7769 Intermediate Similarity NPD8380 Approved
0.7769 Intermediate Similarity NPD8335 Approved
0.7769 Intermediate Similarity NPD8379 Approved
0.7769 Intermediate Similarity NPD8296 Approved
0.7769 Intermediate Similarity NPD8378 Approved
0.7744 Intermediate Similarity NPD8293 Discontinued
0.7742 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.771 Intermediate Similarity NPD6370 Approved
0.7615 Intermediate Similarity NPD7516 Approved
0.7594 Intermediate Similarity NPD7492 Approved
0.7557 Intermediate Similarity NPD6054 Approved
0.7538 Intermediate Similarity NPD7327 Approved
0.7538 Intermediate Similarity NPD7328 Approved
0.7537 Intermediate Similarity NPD6616 Approved
0.75 Intermediate Similarity NPD7503 Approved
0.7481 Intermediate Similarity NPD7078 Approved
0.7438 Intermediate Similarity NPD4225 Approved
0.7424 Intermediate Similarity NPD6319 Approved
0.7424 Intermediate Similarity NPD6059 Approved
0.7381 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD6016 Approved
0.7368 Intermediate Similarity NPD6015 Approved
0.7344 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7328 Intermediate Similarity NPD7115 Discovery
0.7313 Intermediate Similarity NPD5988 Approved
0.7302 Intermediate Similarity NPD6412 Phase 2
0.7287 Intermediate Similarity NPD6882 Approved
0.7287 Intermediate Similarity NPD8297 Approved
0.7226 Intermediate Similarity NPD8074 Phase 3
0.7197 Intermediate Similarity NPD6009 Approved
0.7154 Intermediate Similarity NPD7638 Approved
0.7097 Intermediate Similarity NPD7640 Approved
0.7097 Intermediate Similarity NPD7639 Approved
0.7077 Intermediate Similarity NPD6650 Approved
0.7077 Intermediate Similarity NPD6649 Approved
0.7073 Intermediate Similarity NPD7902 Approved
0.7054 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD6372 Approved
0.7054 Intermediate Similarity NPD6373 Approved
0.7 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.6977 Remote Similarity NPD6899 Approved
0.6977 Remote Similarity NPD6881 Approved
0.697 Remote Similarity NPD4632 Approved
0.6967 Remote Similarity NPD7748 Approved
0.6953 Remote Similarity NPD6402 Approved
0.6953 Remote Similarity NPD5739 Approved
0.6953 Remote Similarity NPD6675 Approved
0.6953 Remote Similarity NPD7128 Approved
0.6947 Remote Similarity NPD8130 Phase 1
0.6929 Remote Similarity NPD6033 Approved
0.6899 Remote Similarity NPD5697 Approved
0.6899 Remote Similarity NPD7899 Clinical (unspecified phase)
0.687 Remote Similarity NPD6883 Approved
0.687 Remote Similarity NPD7290 Approved
0.687 Remote Similarity NPD7102 Approved
0.6861 Remote Similarity NPD6921 Approved
0.6846 Remote Similarity NPD7320 Approved
0.6829 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6829 Remote Similarity NPD7900 Approved
0.6818 Remote Similarity NPD6869 Approved
0.6818 Remote Similarity NPD6617 Approved
0.6818 Remote Similarity NPD6847 Approved
0.6803 Remote Similarity NPD7515 Phase 2
0.6794 Remote Similarity NPD6014 Approved
0.6794 Remote Similarity NPD6012 Approved
0.6794 Remote Similarity NPD6013 Approved
0.6788 Remote Similarity NPD7799 Discontinued
0.6781 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6769 Remote Similarity NPD5701 Approved
0.6769 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6763 Remote Similarity NPD7604 Phase 2
0.6746 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6744 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6742 Remote Similarity NPD4634 Approved
0.6739 Remote Similarity NPD5983 Phase 2
0.6718 Remote Similarity NPD6011 Approved
0.6667 Remote Similarity NPD7260 Phase 2
0.6667 Remote Similarity NPD6336 Discontinued
0.6643 Remote Similarity NPD7829 Approved
0.6643 Remote Similarity NPD7830 Approved
0.6589 Remote Similarity NPD7632 Discontinued
0.6585 Remote Similarity NPD46 Approved
0.6585 Remote Similarity NPD6698 Approved
0.6567 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6565 Remote Similarity NPD6008 Approved
0.6525 Remote Similarity NPD6067 Discontinued
0.6512 Remote Similarity NPD5344 Discontinued
0.6512 Remote Similarity NPD8407 Phase 2
0.6507 Remote Similarity NPD6845 Suspended
0.6503 Remote Similarity NPD8448 Approved
0.6496 Remote Similarity NPD6274 Approved
0.6494 Remote Similarity NPD7625 Phase 1
0.6493 Remote Similarity NPD6371 Approved
0.6486 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6475 Remote Similarity NPD7101 Approved
0.6475 Remote Similarity NPD7100 Approved
0.6462 Remote Similarity NPD5211 Phase 2
0.6454 Remote Similarity NPD8080 Discontinued
0.6434 Remote Similarity NPD4696 Approved
0.6434 Remote Similarity NPD5285 Approved
0.6434 Remote Similarity NPD8451 Approved
0.6434 Remote Similarity NPD5286 Approved
0.6433 Remote Similarity NPD8368 Discontinued
0.6419 Remote Similarity NPD8415 Approved
0.6406 Remote Similarity NPD6083 Phase 2
0.6406 Remote Similarity NPD6084 Phase 2
0.6406 Remote Similarity NPD4755 Approved
0.6403 Remote Similarity NPD6335 Approved
0.64 Remote Similarity NPD8034 Phase 2
0.64 Remote Similarity NPD7983 Approved
0.64 Remote Similarity NPD6411 Approved
0.64 Remote Similarity NPD8035 Phase 2
0.6397 Remote Similarity NPD6053 Discontinued
0.6378 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6377 Remote Similarity NPD6868 Approved
0.637 Remote Similarity NPD5956 Approved
0.637 Remote Similarity NPD8391 Approved
0.637 Remote Similarity NPD8390 Approved
0.637 Remote Similarity NPD8392 Approved
0.6364 Remote Similarity NPD5141 Approved
0.6349 Remote Similarity NPD5778 Approved
0.6349 Remote Similarity NPD5779 Approved
0.6349 Remote Similarity NPD6399 Phase 3
0.6336 Remote Similarity NPD5224 Approved
0.6336 Remote Similarity NPD5226 Approved
0.6336 Remote Similarity NPD4633 Approved
0.6336 Remote Similarity NPD5225 Approved
0.6331 Remote Similarity NPD6317 Approved
0.6328 Remote Similarity NPD5221 Approved
0.6328 Remote Similarity NPD4697 Phase 3
0.6328 Remote Similarity NPD5222 Approved
0.6328 Remote Similarity NPD5220 Clinical (unspecified phase)
0.632 Remote Similarity NPD7838 Discovery
0.6308 Remote Similarity NPD4700 Approved
0.6294 Remote Similarity NPD7642 Approved
0.6288 Remote Similarity NPD5174 Approved
0.6288 Remote Similarity NPD5175 Approved
0.6286 Remote Similarity NPD6313 Approved
0.6286 Remote Similarity NPD6314 Approved
0.6279 Remote Similarity NPD5173 Approved
0.627 Remote Similarity NPD6079 Approved
0.6268 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6268 Remote Similarity NPD6908 Approved
0.6268 Remote Similarity NPD8444 Approved
0.6268 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6268 Remote Similarity NPD6909 Approved
0.626 Remote Similarity NPD5223 Approved
0.6257 Remote Similarity NPD8470 Clinical (unspecified phase)
0.625 Remote Similarity NPD8299 Approved
0.625 Remote Similarity NPD8342 Approved
0.625 Remote Similarity NPD8341 Approved
0.625 Remote Similarity NPD8340 Approved
0.624 Remote Similarity NPD5328 Approved
0.624 Remote Similarity NPD6101 Approved
0.624 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6233 Remote Similarity NPD8336 Approved
0.6233 Remote Similarity NPD8337 Approved
0.6231 Remote Similarity NPD5696 Approved
0.6222 Remote Similarity NPD4729 Approved
0.6222 Remote Similarity NPD4730 Approved
0.622 Remote Similarity NPD8171 Discontinued
0.621 Remote Similarity NPD3573 Approved
0.6201 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6194 Remote Similarity NPD4768 Approved
0.6194 Remote Similarity NPD4767 Approved
0.6183 Remote Similarity NPD6648 Approved
0.618 Remote Similarity NPD8435 Approved
0.6179 Remote Similarity NPD1694 Approved
0.6174 Remote Similarity NPD8338 Approved
0.6172 Remote Similarity NPD5282 Discontinued
0.616 Remote Similarity NPD6672 Approved
0.616 Remote Similarity NPD5737 Approved
0.6141 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6133 Remote Similarity NPD8450 Suspended
0.6131 Remote Similarity NPD5249 Phase 3
0.6131 Remote Similarity NPD5247 Approved
0.6131 Remote Similarity NPD5248 Approved
0.6131 Remote Similarity NPD5251 Approved
0.6131 Remote Similarity NPD5250 Approved
0.6129 Remote Similarity NPD3618 Phase 1
0.6124 Remote Similarity NPD5695 Phase 3
0.6111 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6103 Remote Similarity NPD5128 Approved
0.6101 Remote Similarity NPD7236 Approved
0.6099 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6098 Remote Similarity NPD6400 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44560534
ChEMBL   CHEMBL506801
ZINC  

Physicochemical Properties

Molecular Weight:  1126.56
ALogP:  -2.2377
MLogP:  5.09
XLogP:  3.284
# Rotatable Bonds:  38
Polar Surface Area:  367.81
# H-Bond Aceptor:  23
# H-Bond Donor:  12
# Rings:  8
# Heavy Atoms:  79

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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