Natural Product: NPC470031

Natural Product ID:  NPC470031
Common Name:   n.a.
IUPAC Name:  
Synonyms:   23-O-Acetylshengmanol
Molecular Formula:   C32H50O6
Standard InCHIKey:  XEVRMEYBJMMBCW-INKGXGHXSA-N
Standard InCHI:  InChI=1S/C32H50O6/c1-17(15-19(37-18(2)33)26-28(5,6)38-26)23-24(35)25(36)30(8)21-10-9-20-27(3,4)22(34)11-12-31(20)16-32(21,31)14-13-29(23,30)7/h17,19-23,25-26,34,36H,9-16H2,1-8H3/t17-,19-,20+,21+,22+,23+,25+,26-,29-,30-,31-,32+/m1/s1
Canonical SMILES:  CC(=O)O[C@@H]([C@H]1OC1(C)C)C[C@H]([C@H]1C(=O)[C@@H]([C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)O)C
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
NPO525 Actaea racemosa Species Ranunculaceae Eukaryota Rhizomes PMID[21082802]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 64 % 19124662

  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 NPC470031 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
0.88 High Similarity NPC227879
0.88 High Similarity NPC208333
0.8539 High Similarity NPC259173
0.8539 High Similarity NPC327451
0.8444 Intermediate Similarity NPC319909
0.8404 Intermediate Similarity NPC52756
0.837 Intermediate Similarity NPC202937
0.8315 Intermediate Similarity NPC12933
0.8298 Intermediate Similarity NPC77756
0.8295 Intermediate Similarity NPC320144
0.8286 Intermediate Similarity NPC97002
0.8261 Intermediate Similarity NPC92139
0.8261 Intermediate Similarity NPC476727
0.8261 Intermediate Similarity NPC476726
0.8261 Intermediate Similarity NPC472272
0.8247 Intermediate Similarity NPC476728
0.8229 Intermediate Similarity NPC477495
0.8229 Intermediate Similarity NPC470423
0.8222 Intermediate Similarity NPC317066
0.8222 Intermediate Similarity NPC61107
0.8222 Intermediate Similarity NPC289486
0.8202 Intermediate Similarity NPC472853
0.8191 Intermediate Similarity NPC24705
0.8191 Intermediate Similarity NPC56962
0.8182 Intermediate Similarity NPC185465
0.8137 Intermediate Similarity NPC265127
0.8125 Intermediate Similarity NPC476189
0.8068 Intermediate Similarity NPC474404
0.8065 Intermediate Similarity NPC302111
0.8065 Intermediate Similarity NPC474448
0.8065 Intermediate Similarity NPC80700
0.8043 Intermediate Similarity NPC474996
0.8041 Intermediate Similarity NPC206878
0.8039 Intermediate Similarity NPC327093
0.8022 Intermediate Similarity NPC328007
0.8022 Intermediate Similarity NPC477935
0.8022 Intermediate Similarity NPC477936
0.8 Intermediate Similarity NPC261616
0.8 Intermediate Similarity NPC477851
0.7981 Intermediate Similarity NPC472079
0.7978 Intermediate Similarity NPC476732
0.7978 Intermediate Similarity NPC199965
0.7959 Intermediate Similarity NPC287354
0.7959 Intermediate Similarity NPC17336
0.7959 Intermediate Similarity NPC62407
0.7955 Intermediate Similarity NPC4209
0.7941 Intermediate Similarity NPC470310
0.7938 Intermediate Similarity NPC472231
0.7938 Intermediate Similarity NPC472232
0.7935 Intermediate Similarity NPC472744
0.7925 Intermediate Similarity NPC473062
0.7921 Intermediate Similarity NPC469327
0.7912 Intermediate Similarity NPC77311
0.7912 Intermediate Similarity NPC469745
0.7912 Intermediate Similarity NPC58631
0.7889 Intermediate Similarity NPC80891
0.7889 Intermediate Similarity NPC201276
0.7879 Intermediate Similarity NPC163685
0.7879 Intermediate Similarity NPC471777
0.7879 Intermediate Similarity NPC116683
0.7865 Intermediate Similarity NPC180199
0.7865 Intermediate Similarity NPC207010
0.7865 Intermediate Similarity NPC475031
0.7865 Intermediate Similarity NPC171658
0.7865 Intermediate Similarity NPC317913
0.7865 Intermediate Similarity NPC477919
0.7865 Intermediate Similarity NPC264602
0.7857 Intermediate Similarity NPC247877
0.7857 Intermediate Similarity NPC470424
0.7857 Intermediate Similarity NPC309127
0.785 Intermediate Similarity NPC477489
0.7849 Intermediate Similarity NPC471044
0.7849 Intermediate Similarity NPC473336
0.7843 Intermediate Similarity NPC213528
0.7843 Intermediate Similarity NPC244969
0.7841 Intermediate Similarity NPC273366
0.7841 Intermediate Similarity NPC212733
0.7835 Intermediate Similarity NPC473066
0.7826 Intermediate Similarity NPC30583
0.7822 Intermediate Similarity NPC41843
0.781 Intermediate Similarity NPC211224
0.781 Intermediate Similarity NPC316930
0.78 Intermediate Similarity NPC471241
0.7788 Intermediate Similarity NPC306776
0.7778 Intermediate Similarity NPC171426
0.7778 Intermediate Similarity NPC305808
0.7778 Intermediate Similarity NPC82633
0.7778 Intermediate Similarity NPC34046
0.7778 Intermediate Similarity NPC80089
0.7778 Intermediate Similarity NPC324700
0.7778 Intermediate Similarity NPC224802
0.7767 Intermediate Similarity NPC34562
0.7755 Intermediate Similarity NPC228700
0.7755 Intermediate Similarity NPC474379
0.7753 Intermediate Similarity NPC470145
0.7753 Intermediate Similarity NPC472486
0.7753 Intermediate Similarity NPC471046
0.7753 Intermediate Similarity NPC472487
0.7742 Intermediate Similarity NPC472847
0.7736 Intermediate Similarity NPC320475
0.7736 Intermediate Similarity NPC321661
0.7732 Intermediate Similarity NPC476296
0.7727 Intermediate Similarity NPC167702
0.7727 Intermediate Similarity NPC280026
0.7727 Intermediate Similarity NPC272359
0.7727 Intermediate Similarity NPC254340
0.7723 Intermediate Similarity NPC476294
0.7714 Intermediate Similarity NPC203974
0.7708 Intermediate Similarity NPC476379
0.7708 Intermediate Similarity NPC226491
0.7708 Intermediate Similarity NPC477614
0.7706 Intermediate Similarity NPC470116
0.7706 Intermediate Similarity NPC470115
0.77 Intermediate Similarity NPC234564
0.77 Intermediate Similarity NPC471822
0.77 Intermediate Similarity NPC235109
0.7692 Intermediate Similarity NPC100078
0.7692 Intermediate Similarity NPC472310
0.7684 Intermediate Similarity NPC472745
0.767 Intermediate Similarity NPC470172
0.767 Intermediate Similarity NPC15396
0.7667 Intermediate Similarity NPC221420
0.7667 Intermediate Similarity NPC477918
0.7667 Intermediate Similarity NPC143133
0.7667 Intermediate Similarity NPC298168
0.7667 Intermediate Similarity NPC471151
0.766 Intermediate Similarity NPC50438
0.766 Intermediate Similarity NPC477434
0.766 Intermediate Similarity NPC105895
0.7647 Intermediate Similarity NPC94906
0.7647 Intermediate Similarity NPC470030
0.764 Intermediate Similarity NPC21220
0.764 Intermediate Similarity NPC125767
0.764 Intermediate Similarity NPC179858
0.7634 Intermediate Similarity NPC242771
0.7634 Intermediate Similarity NPC100366
0.7634 Intermediate Similarity NPC164289
0.7634 Intermediate Similarity NPC311642
0.7634 Intermediate Similarity NPC121121
0.7629 Intermediate Similarity NPC61688
0.7629 Intermediate Similarity NPC477443
0.7629 Intermediate Similarity NPC472233
0.7629 Intermediate Similarity NPC472234
0.7629 Intermediate Similarity NPC477440
0.7624 Intermediate Similarity NPC470632
0.7624 Intermediate Similarity NPC472273
0.7619 Intermediate Similarity NPC166079
0.7614 Intermediate Similarity NPC474123
0.7614 Intermediate Similarity NPC232112
0.7609 Intermediate Similarity NPC470609
0.7604 Intermediate Similarity NPC263802
0.7604 Intermediate Similarity NPC252714
0.7604 Intermediate Similarity NPC470920
0.76 Intermediate Similarity NPC473415
0.76 Intermediate Similarity NPC469329
0.76 Intermediate Similarity NPC266431
0.76 Intermediate Similarity NPC30677
0.76 Intermediate Similarity NPC180557
0.76 Intermediate Similarity NPC37787
0.7596 Intermediate Similarity NPC473406
0.7596 Intermediate Similarity NPC471253
0.7593 Intermediate Similarity NPC470281
0.7582 Intermediate Similarity NPC471045
0.7579 Intermediate Similarity NPC477445
0.7579 Intermediate Similarity NPC266651
0.7579 Intermediate Similarity NPC473350
0.7576 Intermediate Similarity NPC472148
0.7576 Intermediate Similarity NPC294263
0.7576 Intermediate Similarity NPC472147
0.7573 Intermediate Similarity NPC75941
0.7573 Intermediate Similarity NPC477172
0.757 Intermediate Similarity NPC228190
0.757 Intermediate Similarity NPC236753
0.7556 Intermediate Similarity NPC5767
0.7556 Intermediate Similarity NPC477933
0.7556 Intermediate Similarity NPC475742
0.7556 Intermediate Similarity NPC477932
0.7553 Intermediate Similarity NPC111582
0.7553 Intermediate Similarity NPC477285
0.7551 Intermediate Similarity NPC477442
0.7551 Intermediate Similarity NPC477433
0.7551 Intermediate Similarity NPC185529
0.7551 Intermediate Similarity NPC472146
0.7551 Intermediate Similarity NPC477444
0.7549 Intermediate Similarity NPC253995
0.7549 Intermediate Similarity NPC472028
0.7547 Intermediate Similarity NPC9457
0.7547 Intermediate Similarity NPC471783
0.7544 Intermediate Similarity NPC65858
0.7528 Intermediate Similarity NPC472854
0.7527 Intermediate Similarity NPC190940
0.7526 Intermediate Similarity NPC476435
0.7525 Intermediate Similarity NPC156377
0.7525 Intermediate Similarity NPC252056
0.7525 Intermediate Similarity NPC477264
0.7524 Intermediate Similarity NPC29705
0.7524 Intermediate Similarity NPC47281
0.7524 Intermediate Similarity NPC310586
0.7524 Intermediate Similarity NPC88469
0.7523 Intermediate Similarity NPC280782

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470031 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
0.7955 Intermediate Similarity NPD6117 Approved
0.7865 Intermediate Similarity NPD6116 Phase 1
0.7778 Intermediate Similarity NPD6115 Approved
0.7778 Intermediate Similarity NPD6114 Approved
0.7778 Intermediate Similarity NPD6118 Approved
0.7778 Intermediate Similarity NPD6697 Approved
0.7727 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7685 Intermediate Similarity NPD8297 Approved
0.764 Intermediate Similarity NPD3702 Approved
0.7619 Intermediate Similarity NPD6675 Approved
0.7619 Intermediate Similarity NPD6402 Approved
0.7619 Intermediate Similarity NPD7128 Approved
0.7619 Intermediate Similarity NPD5739 Approved
0.75 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5777 Approved
0.7477 Intermediate Similarity NPD6881 Approved
0.7477 Intermediate Similarity NPD7320 Approved
0.7477 Intermediate Similarity NPD6899 Approved
0.7444 Intermediate Similarity NPD3703 Phase 2
0.7431 Intermediate Similarity NPD8130 Phase 1
0.7407 Intermediate Similarity NPD6373 Approved
0.7407 Intermediate Similarity NPD6372 Approved
0.7404 Intermediate Similarity NPD1700 Approved
0.7386 Intermediate Similarity NPD4789 Approved
0.7386 Intermediate Similarity NPD4244 Approved
0.7386 Intermediate Similarity NPD4245 Approved
0.7383 Intermediate Similarity NPD5697 Approved
0.7383 Intermediate Similarity NPD5701 Approved
0.7358 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7339 Intermediate Similarity NPD6883 Approved
0.7339 Intermediate Similarity NPD7290 Approved
0.7339 Intermediate Similarity NPD7102 Approved
0.7273 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD6650 Approved
0.7273 Intermediate Similarity NPD6847 Approved
0.7273 Intermediate Similarity NPD6617 Approved
0.7273 Intermediate Similarity NPD6649 Approved
0.7273 Intermediate Similarity NPD6869 Approved
0.7273 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD3698 Phase 2
0.7248 Intermediate Similarity NPD6014 Approved
0.7248 Intermediate Similarity NPD6012 Approved
0.7248 Intermediate Similarity NPD6013 Approved
0.7207 Intermediate Similarity NPD6882 Approved
0.7159 Intermediate Similarity NPD5360 Phase 3
0.7159 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7156 Intermediate Similarity NPD6011 Approved
0.7129 Intermediate Similarity NPD8035 Phase 2
0.7129 Intermediate Similarity NPD8034 Phase 2
0.7117 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD4755 Approved
0.7115 Intermediate Similarity NPD6084 Phase 2
0.7115 Intermediate Similarity NPD6083 Phase 2
0.7111 Intermediate Similarity NPD6081 Approved
0.7079 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD7604 Phase 2
0.6991 Remote Similarity NPD4632 Approved
0.6981 Remote Similarity NPD5285 Approved
0.6981 Remote Similarity NPD4696 Approved
0.6981 Remote Similarity NPD5286 Approved
0.6981 Remote Similarity NPD4700 Approved
0.6942 Remote Similarity NPD7736 Approved
0.6932 Remote Similarity NPD4224 Phase 2
0.6923 Remote Similarity NPD6319 Approved
0.687 Remote Similarity NPD6274 Approved
0.686 Remote Similarity NPD8293 Discontinued
0.6852 Remote Similarity NPD4633 Approved
0.6852 Remote Similarity NPD5211 Phase 2
0.6852 Remote Similarity NPD5226 Approved
0.6852 Remote Similarity NPD5225 Approved
0.6852 Remote Similarity NPD5224 Approved
0.6847 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6838 Remote Similarity NPD7101 Approved
0.6838 Remote Similarity NPD7100 Approved
0.6833 Remote Similarity NPD7492 Approved
0.6818 Remote Similarity NPD3171 Clinical (unspecified phase)
0.681 Remote Similarity NPD6009 Approved
0.6789 Remote Similarity NPD5174 Approved
0.6789 Remote Similarity NPD5175 Approved
0.678 Remote Similarity NPD6054 Approved
0.678 Remote Similarity NPD6059 Approved
0.6777 Remote Similarity NPD6616 Approved
0.6762 Remote Similarity NPD5695 Phase 3
0.6759 Remote Similarity NPD5223 Approved
0.6752 Remote Similarity NPD6335 Approved
0.6739 Remote Similarity NPD4758 Discontinued
0.6729 Remote Similarity NPD5696 Approved
0.6727 Remote Similarity NPD5141 Approved
0.6723 Remote Similarity NPD6909 Approved
0.6723 Remote Similarity NPD5983 Phase 2
0.6723 Remote Similarity NPD6908 Approved
0.6721 Remote Similarity NPD7078 Approved
0.6667 Remote Similarity NPD6008 Approved
0.6667 Remote Similarity NPD5364 Discontinued
0.6667 Remote Similarity NPD4767 Approved
0.6667 Remote Similarity NPD3671 Phase 1
0.6667 Remote Similarity NPD4788 Approved
0.6667 Remote Similarity NPD7115 Discovery
0.6667 Remote Similarity NPD6370 Approved
0.6667 Remote Similarity NPD6317 Approved
0.6667 Remote Similarity NPD4768 Approved
0.6639 Remote Similarity NPD6336 Discontinued
0.6636 Remote Similarity NPD4754 Approved
0.663 Remote Similarity NPD4787 Phase 1
0.661 Remote Similarity NPD6314 Approved
0.661 Remote Similarity NPD6313 Approved
0.6604 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6602 Remote Similarity NPD4753 Phase 2
0.6602 Remote Similarity NPD5328 Approved
0.6583 Remote Similarity NPD6015 Approved
0.6583 Remote Similarity NPD6016 Approved
0.6579 Remote Similarity NPD4634 Approved
0.6571 Remote Similarity NPD6399 Phase 3
0.6552 Remote Similarity NPD8133 Approved
0.6549 Remote Similarity NPD4730 Approved
0.6549 Remote Similarity NPD5128 Approved
0.6549 Remote Similarity NPD4729 Approved
0.6542 Remote Similarity NPD5222 Approved
0.6542 Remote Similarity NPD4697 Phase 3
0.6542 Remote Similarity NPD5221 Approved
0.6542 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6529 Remote Similarity NPD5988 Approved
0.6514 Remote Similarity NPD8418 Phase 2
0.6509 Remote Similarity NPD7748 Approved
0.6504 Remote Similarity NPD7507 Approved
0.6491 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6481 Remote Similarity NPD5173 Approved
0.6476 Remote Similarity NPD6079 Approved
0.6471 Remote Similarity NPD6098 Approved
0.6446 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6442 Remote Similarity NPD6904 Approved
0.6442 Remote Similarity NPD6673 Approved
0.6442 Remote Similarity NPD6080 Approved
0.6441 Remote Similarity NPD6868 Approved
0.6435 Remote Similarity NPD5247 Approved
0.6435 Remote Similarity NPD5250 Approved
0.6435 Remote Similarity NPD5248 Approved
0.6435 Remote Similarity NPD5251 Approved
0.6435 Remote Similarity NPD5249 Phase 3
0.6422 Remote Similarity NPD7638 Approved
0.6415 Remote Similarity NPD8171 Discontinued
0.6415 Remote Similarity NPD4202 Approved
0.6387 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6379 Remote Similarity NPD5217 Approved
0.6379 Remote Similarity NPD5215 Approved
0.6379 Remote Similarity NPD5216 Approved
0.6364 Remote Similarity NPD6928 Phase 2
0.6364 Remote Similarity NPD7639 Approved
0.6364 Remote Similarity NPD7640 Approved
0.6355 Remote Similarity NPD6001 Approved
0.6349 Remote Similarity NPD7319 Approved
0.6346 Remote Similarity NPD6672 Approved
0.6346 Remote Similarity NPD5737 Approved
0.6346 Remote Similarity NPD7513 Clinical (unspecified phase)
0.633 Remote Similarity NPD7902 Approved
0.6321 Remote Similarity NPD7515 Phase 2
0.6311 Remote Similarity NPD6684 Approved
0.6311 Remote Similarity NPD7521 Approved
0.6311 Remote Similarity NPD7334 Approved
0.6311 Remote Similarity NPD5330 Approved
0.6311 Remote Similarity NPD7146 Approved
0.6311 Remote Similarity NPD6409 Approved
0.6296 Remote Similarity NPD5210 Approved
0.6296 Remote Similarity NPD4629 Approved
0.6293 Remote Similarity NPD5135 Approved
0.6293 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6293 Remote Similarity NPD5169 Approved
0.6293 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6275 Remote Similarity NPD4786 Approved
0.627 Remote Similarity NPD6033 Approved
0.625 Remote Similarity NPD7632 Discontinued
0.625 Remote Similarity NPD3198 Approved
0.6239 Remote Similarity NPD5127 Approved
0.6214 Remote Similarity NPD5329 Approved
0.621 Remote Similarity NPD8328 Phase 3
0.6207 Remote Similarity NPD8132 Clinical (unspecified phase)
0.619 Remote Similarity NPD6903 Approved
0.6179 Remote Similarity NPD6921 Approved
0.6174 Remote Similarity NPD6412 Phase 2
0.6168 Remote Similarity NPD5693 Phase 1
0.6168 Remote Similarity NPD6050 Approved
0.6167 Remote Similarity NPD6940 Discontinued
0.6154 Remote Similarity NPD3618 Phase 1
0.6117 Remote Similarity NPD3666 Approved
0.6117 Remote Similarity NPD3133 Approved
0.6117 Remote Similarity NPD4197 Approved
0.6117 Remote Similarity NPD3665 Phase 1
0.6087 Remote Similarity NPD6920 Discontinued
0.6083 Remote Similarity NPD5167 Approved
0.6078 Remote Similarity NPD3667 Approved
0.6078 Remote Similarity NPD6435 Approved
0.6075 Remote Similarity NPD5692 Phase 3
0.6055 Remote Similarity NPD7900 Approved
0.6055 Remote Similarity NPD7901 Clinical (unspecified phase)
0.604 Remote Similarity NPD7525 Registered
0.6036 Remote Similarity NPD5959 Approved
0.6034 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6019 Remote Similarity NPD5694 Approved

Structure

External Identifiers

PubChem CID   53318187
ChEMBL   CHEMBL1651286
ZINC  

Physicochemical Properties

Molecular Weight:  530.36
ALogP:  0.4342
MLogP:  4.32
XLogP:  6.834
# Rotatable Bonds:  16
Polar Surface Area:  96.36
# H-Bond Aceptor:  6
# H-Bond Donor:  2
# Rings:  6
# Heavy Atoms:  38

Download Data

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Structure MOL file  
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Biological Activities  
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