Natural Product: NPC472311

Natural Product ID:  NPC472311
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H30O4
Standard InCHIKey:  ARJKNIJNDARKPR-JFMLXJOGSA-N
Standard InCHI:  InChI=1S/C20H30O4/c1-18-6-3-7-19(2,17(23)24)15(18)8-16(22)20-9-12(4-5-14(18)20)13(10-20)11-21/h12-15,21H,3-11H2,1-2H3,(H,23,24)/t12-,13+,14+,15+,18+,19-,20-/m1/s1
Canonical SMILES:  OC[C@@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2=O)[C@@](C)(CCC1)C(=O)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
NPO29744 Acanthopanax gracilistylus NA NA NA Root barks PMID[25338180]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT927 Cell Line PBMC Homo sapiens IC50 > 10000 nM 10725588
NPT927 Cell Line PBMC Homo sapiens IC50 = 100 nM 20594848
NPT927 Cell Line PBMC Homo sapiens IC50 = 100 nM 15104487

  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 NPC472311 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
0.9286 High Similarity NPC472309
0.9189 High Similarity NPC472310
0.9079 High Similarity NPC30583
0.9054 High Similarity NPC185465
0.9 High Similarity NPC476734
0.9 High Similarity NPC469941
0.9 High Similarity NPC252032
0.9 High Similarity NPC319671
0.8933 High Similarity NPC320144
0.8873 High Similarity NPC477929
0.8873 High Similarity NPC477850
0.8857 High Similarity NPC470956
0.8841 High Similarity NPC268736
0.8841 High Similarity NPC477931
0.8784 High Similarity NPC4209
0.8767 High Similarity NPC477930
0.8767 High Similarity NPC133922
0.8767 High Similarity NPC280026
0.8767 High Similarity NPC167702
0.875 High Similarity NPC469940
0.8732 High Similarity NPC64466
0.8696 High Similarity NPC469791
0.8667 High Similarity NPC180199
0.8667 High Similarity NPC477919
0.8667 High Similarity NPC477918
0.8667 High Similarity NPC207010
0.8667 High Similarity NPC317913
0.8649 High Similarity NPC212733
0.8649 High Similarity NPC132064
0.8611 High Similarity NPC108131
0.859 High Similarity NPC61107
0.859 High Similarity NPC289486
0.8571 High Similarity NPC42060
0.8553 High Similarity NPC34046
0.8553 High Similarity NPC80089
0.8553 High Similarity NPC199965
0.8553 High Similarity NPC224802
0.8553 High Similarity NPC171426
0.8553 High Similarity NPC476732
0.8553 High Similarity NPC324700
0.8533 High Similarity NPC477933
0.8533 High Similarity NPC477932
0.8493 Intermediate Similarity NPC320549
0.8493 Intermediate Similarity NPC58057
0.8493 Intermediate Similarity NPC473267
0.8493 Intermediate Similarity NPC151018
0.8493 Intermediate Similarity NPC156277
0.8472 Intermediate Similarity NPC196197
0.8472 Intermediate Similarity NPC324607
0.8472 Intermediate Similarity NPC474962
0.8472 Intermediate Similarity NPC321732
0.8472 Intermediate Similarity NPC6120
0.8472 Intermediate Similarity NPC327728
0.8472 Intermediate Similarity NPC131892
0.8472 Intermediate Similarity NPC213178
0.8451 Intermediate Similarity NPC130459
0.8451 Intermediate Similarity NPC474221
0.8451 Intermediate Similarity NPC478180
0.8442 Intermediate Similarity NPC80891
0.8442 Intermediate Similarity NPC201276
0.8421 Intermediate Similarity NPC169389
0.8421 Intermediate Similarity NPC298168
0.8421 Intermediate Similarity NPC143133
0.84 Intermediate Similarity NPC179858
0.84 Intermediate Similarity NPC21220
0.84 Intermediate Similarity NPC477934
0.84 Intermediate Similarity NPC125767
0.8378 Intermediate Similarity NPC232112
0.8378 Intermediate Similarity NPC310766
0.8356 Intermediate Similarity NPC476731
0.8333 Intermediate Similarity NPC472853
0.8333 Intermediate Similarity NPC477851
0.8312 Intermediate Similarity NPC329117
0.8289 Intermediate Similarity NPC472486
0.8289 Intermediate Similarity NPC475742
0.8289 Intermediate Similarity NPC472487
0.8289 Intermediate Similarity NPC5767
0.8267 Intermediate Similarity NPC472854
0.8267 Intermediate Similarity NPC254340
0.8243 Intermediate Similarity NPC89310
0.8228 Intermediate Similarity NPC12933
0.8182 Intermediate Similarity NPC264602
0.8182 Intermediate Similarity NPC221420
0.8182 Intermediate Similarity NPC474404
0.8158 Intermediate Similarity NPC195155
0.8158 Intermediate Similarity NPC273366
0.8158 Intermediate Similarity NPC97534
0.8158 Intermediate Similarity NPC159789
0.8158 Intermediate Similarity NPC174964
0.8148 Intermediate Similarity NPC473336
0.8148 Intermediate Similarity NPC471044
0.8125 Intermediate Similarity NPC477935
0.8125 Intermediate Similarity NPC121121
0.8125 Intermediate Similarity NPC328007
0.8101 Intermediate Similarity NPC261616
0.8082 Intermediate Similarity NPC473225
0.8082 Intermediate Similarity NPC474954
0.8052 Intermediate Similarity NPC471046
0.8049 Intermediate Similarity NPC62572
0.8049 Intermediate Similarity NPC201655
0.8025 Intermediate Similarity NPC259173
0.8025 Intermediate Similarity NPC472847
0.8 Intermediate Similarity NPC58631
0.8 Intermediate Similarity NPC290058
0.7975 Intermediate Similarity NPC52951
0.7952 Intermediate Similarity NPC92139
0.7952 Intermediate Similarity NPC472272
0.7952 Intermediate Similarity NPC70661
0.7952 Intermediate Similarity NPC302111
0.7949 Intermediate Similarity NPC475031
0.7949 Intermediate Similarity NPC23884
0.7927 Intermediate Similarity NPC319909
0.7922 Intermediate Similarity NPC27349
0.7922 Intermediate Similarity NPC24014
0.7901 Intermediate Similarity NPC477936
0.7901 Intermediate Similarity NPC317066
0.7895 Intermediate Similarity NPC248567
0.7875 Intermediate Similarity NPC470609
0.7848 Intermediate Similarity NPC26029
0.7848 Intermediate Similarity NPC476810
0.7841 Intermediate Similarity NPC266431
0.7838 Intermediate Similarity NPC100917
0.7838 Intermediate Similarity NPC180777
0.7838 Intermediate Similarity NPC281203
0.7838 Intermediate Similarity NPC260319
0.7838 Intermediate Similarity NPC31187
0.7838 Intermediate Similarity NPC2568
0.7838 Intermediate Similarity NPC469724
0.7838 Intermediate Similarity NPC103647
0.7821 Intermediate Similarity NPC246445
0.7805 Intermediate Similarity NPC327451
0.7805 Intermediate Similarity NPC245866
0.7778 Intermediate Similarity NPC469745
0.7765 Intermediate Similarity NPC474719
0.7763 Intermediate Similarity NPC126642
0.7763 Intermediate Similarity NPC478227
0.7763 Intermediate Similarity NPC197701
0.775 Intermediate Similarity NPC201459
0.775 Intermediate Similarity NPC192744
0.7738 Intermediate Similarity NPC120395
0.7738 Intermediate Similarity NPC80590
0.7738 Intermediate Similarity NPC248216
0.7738 Intermediate Similarity NPC2783
0.7733 Intermediate Similarity NPC295788
0.7722 Intermediate Similarity NPC471035
0.7722 Intermediate Similarity NPC106078
0.7722 Intermediate Similarity NPC212661
0.7722 Intermediate Similarity NPC66105
0.7711 Intermediate Similarity NPC50438
0.7701 Intermediate Similarity NPC52756
0.7683 Intermediate Similarity NPC100366
0.7683 Intermediate Similarity NPC170985
0.7683 Intermediate Similarity NPC242771
0.7683 Intermediate Similarity NPC164289
0.7683 Intermediate Similarity NPC311642
0.7683 Intermediate Similarity NPC268040
0.7674 Intermediate Similarity NPC200580
0.7674 Intermediate Similarity NPC24705
0.7674 Intermediate Similarity NPC56962
0.7662 Intermediate Similarity NPC244708
0.7662 Intermediate Similarity NPC177826
0.7662 Intermediate Similarity NPC161187
0.7662 Intermediate Similarity NPC330659
0.7654 Intermediate Similarity NPC1882
0.7647 Intermediate Similarity NPC252714
0.7647 Intermediate Similarity NPC264005
0.7647 Intermediate Similarity NPC33768
0.7647 Intermediate Similarity NPC96496
0.7647 Intermediate Similarity NPC269360
0.7647 Intermediate Similarity NPC134197
0.7625 Intermediate Similarity NPC472608
0.7619 Intermediate Similarity NPC294438
0.7619 Intermediate Similarity NPC264317
0.7619 Intermediate Similarity NPC473038
0.7619 Intermediate Similarity NPC473350
0.7614 Intermediate Similarity NPC224060
0.7614 Intermediate Similarity NPC476189
0.7614 Intermediate Similarity NPC244356
0.759 Intermediate Similarity NPC292458
0.759 Intermediate Similarity NPC471037
0.759 Intermediate Similarity NPC268578
0.759 Intermediate Similarity NPC217559
0.759 Intermediate Similarity NPC15821
0.759 Intermediate Similarity NPC472744
0.7586 Intermediate Similarity NPC476296
0.7586 Intermediate Similarity NPC77756
0.7571 Intermediate Similarity NPC476735
0.7564 Intermediate Similarity NPC317212
0.7561 Intermediate Similarity NPC474484
0.7561 Intermediate Similarity NPC103754
0.7561 Intermediate Similarity NPC476071
0.7558 Intermediate Similarity NPC16377
0.7558 Intermediate Similarity NPC183374
0.7558 Intermediate Similarity NPC236459
0.7558 Intermediate Similarity NPC211162
0.7558 Intermediate Similarity NPC90676
0.7558 Intermediate Similarity NPC56413
0.7556 Intermediate Similarity NPC470387
0.7531 Intermediate Similarity NPC31302
0.7531 Intermediate Similarity NPC245029

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472311 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
0.9286 High Similarity NPD6081 Approved
0.8841 High Similarity NPD4224 Phase 2
0.8784 High Similarity NPD6117 Approved
0.8767 High Similarity NPD6113 Clinical (unspecified phase)
0.8696 High Similarity NPD3171 Clinical (unspecified phase)
0.8667 High Similarity NPD6116 Phase 1
0.8611 High Similarity NPD4789 Approved
0.8553 High Similarity NPD6118 Approved
0.8553 High Similarity NPD6114 Approved
0.8553 High Similarity NPD6697 Approved
0.8553 High Similarity NPD6115 Approved
0.8493 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.8493 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.8472 Intermediate Similarity NPD3698 Phase 2
0.8472 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.8472 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.84 Intermediate Similarity NPD3702 Approved
0.8356 Intermediate Similarity NPD4245 Approved
0.8356 Intermediate Similarity NPD4244 Approved
0.8158 Intermediate Similarity NPD3703 Phase 2
0.8082 Intermediate Similarity NPD5360 Phase 3
0.8082 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD5777 Approved
0.7763 Intermediate Similarity NPD4758 Discontinued
0.7625 Intermediate Similarity NPD3671 Phase 1
0.7619 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD5364 Discontinued
0.7381 Intermediate Similarity NPD4788 Approved
0.7111 Intermediate Similarity NPD8035 Phase 2
0.7111 Intermediate Similarity NPD8034 Phase 2
0.7093 Intermediate Similarity NPD4786 Approved
0.7059 Intermediate Similarity NPD3667 Approved
0.7051 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD6399 Phase 3
0.7021 Intermediate Similarity NPD5696 Approved
0.6986 Remote Similarity NPD3198 Approved
0.6915 Remote Similarity NPD6083 Phase 2
0.6915 Remote Similarity NPD6084 Phase 2
0.6897 Remote Similarity NPD3665 Phase 1
0.6897 Remote Similarity NPD3666 Approved
0.6897 Remote Similarity NPD3133 Approved
0.6889 Remote Similarity NPD5328 Approved
0.6889 Remote Similarity NPD4753 Phase 2
0.6882 Remote Similarity NPD5210 Approved
0.6882 Remote Similarity NPD4629 Approved
0.6786 Remote Similarity NPD3617 Approved
0.6778 Remote Similarity NPD6672 Approved
0.6778 Remote Similarity NPD5737 Approved
0.6771 Remote Similarity NPD8418 Phase 2
0.6761 Remote Similarity NPD615 Clinical (unspecified phase)
0.6761 Remote Similarity NPD3729 Clinical (unspecified phase)
0.675 Remote Similarity NPD4787 Phase 1
0.6742 Remote Similarity NPD3618 Phase 1
0.6739 Remote Similarity NPD7515 Phase 2
0.6739 Remote Similarity NPD6079 Approved
0.6702 Remote Similarity NPD5695 Phase 3
0.6667 Remote Similarity NPD4223 Phase 3
0.6667 Remote Similarity NPD4221 Approved
0.6632 Remote Similarity NPD5221 Approved
0.6632 Remote Similarity NPD5222 Approved
0.6632 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6632 Remote Similarity NPD4697 Phase 3
0.6623 Remote Similarity NPD7909 Approved
0.66 Remote Similarity NPD5739 Approved
0.66 Remote Similarity NPD6402 Approved
0.66 Remote Similarity NPD7128 Approved
0.66 Remote Similarity NPD6675 Approved
0.6593 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6562 Remote Similarity NPD4755 Approved
0.6562 Remote Similarity NPD5173 Approved
0.6559 Remote Similarity NPD5284 Approved
0.6559 Remote Similarity NPD5281 Approved
0.6556 Remote Similarity NPD7521 Approved
0.6556 Remote Similarity NPD5279 Phase 3
0.6556 Remote Similarity NPD7334 Approved
0.6556 Remote Similarity NPD5330 Approved
0.6556 Remote Similarity NPD6409 Approved
0.6556 Remote Similarity NPD7146 Approved
0.6556 Remote Similarity NPD6684 Approved
0.6552 Remote Similarity NPD4139 Approved
0.6552 Remote Similarity NPD4692 Approved
0.6535 Remote Similarity NPD5697 Approved
0.6535 Remote Similarity NPD5701 Approved
0.6517 Remote Similarity NPD3668 Phase 3
0.6517 Remote Similarity NPD4197 Approved
0.65 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6489 Remote Similarity NPD4202 Approved
0.6471 Remote Similarity NPD6011 Approved
0.6471 Remote Similarity NPD7320 Approved
0.6471 Remote Similarity NPD6899 Approved
0.6471 Remote Similarity NPD6881 Approved
0.6458 Remote Similarity NPD7614 Phase 1
0.6444 Remote Similarity NPD5329 Approved
0.6436 Remote Similarity NPD6920 Discontinued
0.6429 Remote Similarity NPD5286 Approved
0.6429 Remote Similarity NPD5285 Approved
0.6429 Remote Similarity NPD4700 Approved
0.6429 Remote Similarity NPD4696 Approved
0.6421 Remote Similarity NPD7748 Approved
0.6413 Remote Similarity NPD6903 Approved
0.6408 Remote Similarity NPD6373 Approved
0.6408 Remote Similarity NPD6012 Approved
0.6408 Remote Similarity NPD6014 Approved
0.6408 Remote Similarity NPD6372 Approved
0.6408 Remote Similarity NPD6013 Approved
0.6395 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6374 Remote Similarity NPD6098 Approved
0.6374 Remote Similarity NPD4690 Approved
0.6374 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6374 Remote Similarity NPD4688 Approved
0.6374 Remote Similarity NPD4693 Phase 3
0.6374 Remote Similarity NPD4138 Approved
0.6374 Remote Similarity NPD5205 Approved
0.6374 Remote Similarity NPD4689 Approved
0.6364 Remote Similarity NPD5223 Approved
0.6346 Remote Similarity NPD7290 Approved
0.6346 Remote Similarity NPD7102 Approved
0.6346 Remote Similarity NPD6883 Approved
0.6344 Remote Similarity NPD6904 Approved
0.6344 Remote Similarity NPD6080 Approved
0.6344 Remote Similarity NPD6673 Approved
0.6344 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6327 Remote Similarity NPD7638 Approved
0.63 Remote Similarity NPD5225 Approved
0.63 Remote Similarity NPD5226 Approved
0.63 Remote Similarity NPD5224 Approved
0.63 Remote Similarity NPD4633 Approved
0.63 Remote Similarity NPD5211 Phase 2
0.6296 Remote Similarity NPD6705 Phase 1
0.6286 Remote Similarity NPD6649 Approved
0.6286 Remote Similarity NPD6847 Approved
0.6286 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6286 Remote Similarity NPD6650 Approved
0.6286 Remote Similarity NPD6869 Approved
0.6286 Remote Similarity NPD6617 Approved
0.6286 Remote Similarity NPD8130 Phase 1
0.6263 Remote Similarity NPD7639 Approved
0.6263 Remote Similarity NPD7640 Approved
0.625 Remote Similarity NPD7525 Registered
0.625 Remote Similarity NPD6928 Phase 2
0.6238 Remote Similarity NPD5175 Approved
0.6238 Remote Similarity NPD4754 Approved
0.6238 Remote Similarity NPD5174 Approved
0.6237 Remote Similarity NPD5208 Approved
0.6226 Remote Similarity NPD8297 Approved
0.6226 Remote Similarity NPD6882 Approved
0.6224 Remote Similarity NPD7902 Approved
0.6211 Remote Similarity NPD5693 Phase 1
0.6207 Remote Similarity NPD4802 Phase 2
0.6207 Remote Similarity NPD4238 Approved
0.6196 Remote Similarity NPD5690 Phase 2
0.6196 Remote Similarity NPD4694 Approved
0.6196 Remote Similarity NPD5280 Approved
0.6186 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6176 Remote Similarity NPD5141 Approved
0.6168 Remote Similarity NPD4632 Approved
0.6168 Remote Similarity NPD8298 Phase 2
0.6139 Remote Similarity NPD7632 Discontinued
0.6122 Remote Similarity NPD7732 Phase 3
0.6117 Remote Similarity NPD4768 Approved
0.6117 Remote Similarity NPD4767 Approved
0.6105 Remote Similarity NPD5692 Phase 3
0.6087 Remote Similarity NPD634 Phase 3
0.6067 Remote Similarity NPD5368 Approved
0.6067 Remote Similarity NPD4695 Discontinued
0.6055 Remote Similarity NPD6274 Approved
0.6055 Remote Similarity NPD6868 Approved
0.6049 Remote Similarity NPD375 Phase 2
0.6047 Remote Similarity NPD7339 Approved
0.6047 Remote Similarity NPD6942 Approved
0.6042 Remote Similarity NPD5694 Approved
0.6042 Remote Similarity NPD6050 Approved
0.6 Remote Similarity NPD5128 Approved
0.6 Remote Similarity NPD6009 Approved
0.6 Remote Similarity NPD4729 Approved
0.6 Remote Similarity NPD4730 Approved
0.6 Remote Similarity NPD6317 Approved
0.6 Remote Similarity NPD5168 Approved
0.598 Remote Similarity NPD5091 Approved
0.5977 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5962 Remote Similarity NPD6008 Approved
0.5955 Remote Similarity NPD4195 Approved
0.5952 Remote Similarity NPD4747 Approved
0.5946 Remote Similarity NPD6313 Approved
0.5946 Remote Similarity NPD6335 Approved
0.5946 Remote Similarity NPD6314 Approved
0.5938 Remote Similarity NPD5207 Approved
0.5934 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5934 Remote Similarity NPD6435 Approved
0.5918 Remote Similarity NPD7900 Approved
0.5918 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5918 Remote Similarity NPD6001 Approved
0.5915 Remote Similarity NPD2266 Phase 2
0.5909 Remote Similarity NPD6940 Discontinued
0.5905 Remote Similarity NPD6412 Phase 2
0.5893 Remote Similarity NPD7101 Approved
0.5893 Remote Similarity NPD7100 Approved
0.5888 Remote Similarity NPD5250 Approved
0.5888 Remote Similarity NPD5249 Phase 3
0.5888 Remote Similarity NPD4634 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3358085
ZINC  

Physicochemical Properties

Molecular Weight:  334.21
ALogP:  -0.6265
MLogP:  3.22
XLogP:  2.882
# Rotatable Bonds:  6
Polar Surface Area:  74.6
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  24

Download Data

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