Natural Product: NPC77756

Natural Product ID:  NPC77756
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C28H42O5
Standard InCHIKey:  RPOZCCBNIDBVCM-JTODIARKSA-N
Standard InCHI:  InChI=1S/C28H42O5/c1-15-11-22(31)33-17-12-25(5)19-8-7-18-24(3,4)20(30)9-10-27(18)14-28(19,27)13-21(32-16(2)29)26(25,6)23(15)17/h15,17-21,23,30H,7-14H2,1-6H3/t15-,17+,18+,19+,20+,21-,23+,25+,26-,27-,28+/m1/s1
Canonical SMILES:  CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)CC(=O)O[C@H]1C2)C)(C)C)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
NPO33019 cimicifuga yunnanensis Species Ranunculaceae Eukaryota Aerial parts PMID[23621813]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1893 Cell Line MEF Mus musculus IC50 = 7500 nM 18157122

  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 NPC77756 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
0.9425 High Similarity NPC52756
0.8889 High Similarity NPC476189
0.8851 High Similarity NPC472272
0.881 High Similarity NPC477851
0.871 High Similarity NPC471241
0.8706 High Similarity NPC469745
0.8696 High Similarity NPC305808
0.869 High Similarity NPC80891
0.869 High Similarity NPC201276
0.8681 High Similarity NPC161035
0.8636 High Similarity NPC302111
0.8621 High Similarity NPC473336
0.8621 High Similarity NPC471044
0.8605 High Similarity NPC289486
0.8605 High Similarity NPC61107
0.8587 High Similarity NPC470423
0.8571 High Similarity NPC324700
0.8571 High Similarity NPC34046
0.8571 High Similarity NPC224802
0.8571 High Similarity NPC80089
0.8571 High Similarity NPC171426
0.8511 High Similarity NPC472273
0.8471 Intermediate Similarity NPC476176
0.8471 Intermediate Similarity NPC320144
0.8452 Intermediate Similarity NPC207010
0.8452 Intermediate Similarity NPC317913
0.8409 Intermediate Similarity NPC473299
0.8409 Intermediate Similarity NPC237938
0.8409 Intermediate Similarity NPC219535
0.8391 Intermediate Similarity NPC121121
0.8387 Intermediate Similarity NPC470424
0.8372 Intermediate Similarity NPC261616
0.8353 Intermediate Similarity NPC471045
0.8353 Intermediate Similarity NPC185465
0.8352 Intermediate Similarity NPC24705
0.8352 Intermediate Similarity NPC67653
0.8352 Intermediate Similarity NPC471459
0.8352 Intermediate Similarity NPC56962
0.8352 Intermediate Similarity NPC200580
0.8351 Intermediate Similarity NPC470172
0.8333 Intermediate Similarity NPC239938
0.8333 Intermediate Similarity NPC41843
0.8333 Intermediate Similarity NPC4209
0.8298 Intermediate Similarity NPC470031
0.8298 Intermediate Similarity NPC62407
0.8298 Intermediate Similarity NPC287354
0.828 Intermediate Similarity NPC472232
0.828 Intermediate Similarity NPC472231
0.8276 Intermediate Similarity NPC73515
0.8276 Intermediate Similarity NPC12933
0.8265 Intermediate Similarity NPC473406
0.8242 Intermediate Similarity NPC236459
0.8235 Intermediate Similarity NPC298168
0.8235 Intermediate Similarity NPC143133
0.8222 Intermediate Similarity NPC248216
0.8222 Intermediate Similarity NPC476726
0.8222 Intermediate Similarity NPC476727
0.8222 Intermediate Similarity NPC83242
0.8218 Intermediate Similarity NPC208333
0.8218 Intermediate Similarity NPC227879
0.8214 Intermediate Similarity NPC212733
0.8211 Intermediate Similarity NPC116683
0.8211 Intermediate Similarity NPC234564
0.8211 Intermediate Similarity NPC476728
0.8202 Intermediate Similarity NPC319909
0.8191 Intermediate Similarity NPC477495
0.8182 Intermediate Similarity NPC327093
0.8182 Intermediate Similarity NPC30583
0.8182 Intermediate Similarity NPC268040
0.8163 Intermediate Similarity NPC213528
0.8163 Intermediate Similarity NPC244969
0.8144 Intermediate Similarity NPC94906
0.8132 Intermediate Similarity NPC470920
0.8119 Intermediate Similarity NPC472079
0.8111 Intermediate Similarity NPC266651
0.8111 Intermediate Similarity NPC473350
0.8105 Intermediate Similarity NPC215570
0.81 Intermediate Similarity NPC278628
0.81 Intermediate Similarity NPC231530
0.8095 Intermediate Similarity NPC280026
0.8095 Intermediate Similarity NPC167702
0.809 Intermediate Similarity NPC327451
0.8081 Intermediate Similarity NPC471253
0.8068 Intermediate Similarity NPC476071
0.8068 Intermediate Similarity NPC58631
0.8061 Intermediate Similarity NPC253886
0.8061 Intermediate Similarity NPC75941
0.8061 Intermediate Similarity NPC121218
0.8046 Intermediate Similarity NPC220379
0.8043 Intermediate Similarity NPC3032
0.8043 Intermediate Similarity NPC131104
0.8043 Intermediate Similarity NPC477614
0.8043 Intermediate Similarity NPC473319
0.8043 Intermediate Similarity NPC226491
0.8041 Intermediate Similarity NPC472028
0.8023 Intermediate Similarity NPC221420
0.8023 Intermediate Similarity NPC474404
0.8023 Intermediate Similarity NPC475031
0.8022 Intermediate Similarity NPC80700
0.8021 Intermediate Similarity NPC193785
0.8021 Intermediate Similarity NPC29410
0.8021 Intermediate Similarity NPC235109
0.8021 Intermediate Similarity NPC200054
0.8021 Intermediate Similarity NPC156377
0.8 Intermediate Similarity NPC159789
0.8 Intermediate Similarity NPC273366
0.8 Intermediate Similarity NPC477434
0.8 Intermediate Similarity NPC100078
0.8 Intermediate Similarity NPC186851
0.8 Intermediate Similarity NPC303863
0.8 Intermediate Similarity NPC50438
0.8 Intermediate Similarity NPC29705
0.7981 Intermediate Similarity NPC477489
0.798 Intermediate Similarity NPC124544
0.798 Intermediate Similarity NPC170615
0.7979 Intermediate Similarity NPC473066
0.7979 Intermediate Similarity NPC475878
0.7978 Intermediate Similarity NPC296734
0.7959 Intermediate Similarity NPC108371
0.7959 Intermediate Similarity NPC37047
0.7959 Intermediate Similarity NPC180733
0.7959 Intermediate Similarity NPC41971
0.7957 Intermediate Similarity NPC61688
0.7955 Intermediate Similarity NPC125366
0.7955 Intermediate Similarity NPC474714
0.7955 Intermediate Similarity NPC470609
0.7941 Intermediate Similarity NPC211224
0.7941 Intermediate Similarity NPC94529
0.7941 Intermediate Similarity NPC316930
0.7935 Intermediate Similarity NPC202937
0.7935 Intermediate Similarity NPC5943
0.7931 Intermediate Similarity NPC199965
0.7931 Intermediate Similarity NPC476732
0.7921 Intermediate Similarity NPC166079
0.7921 Intermediate Similarity NPC306776
0.7917 Intermediate Similarity NPC263135
0.7917 Intermediate Similarity NPC82633
0.7917 Intermediate Similarity NPC288906
0.7917 Intermediate Similarity NPC98639
0.7907 Intermediate Similarity NPC475742
0.7907 Intermediate Similarity NPC5767
0.7907 Intermediate Similarity NPC472487
0.7907 Intermediate Similarity NPC471046
0.7907 Intermediate Similarity NPC472486
0.79 Intermediate Similarity NPC34562
0.79 Intermediate Similarity NPC107385
0.79 Intermediate Similarity NPC469985
0.7895 Intermediate Similarity NPC224060
0.7895 Intermediate Similarity NPC244356
0.7889 Intermediate Similarity NPC15091
0.7889 Intermediate Similarity NPC259173
0.7889 Intermediate Similarity NPC472744
0.7885 Intermediate Similarity NPC469824
0.7885 Intermediate Similarity NPC473062
0.7885 Intermediate Similarity NPC470281
0.7885 Intermediate Similarity NPC470311
0.7879 Intermediate Similarity NPC477172
0.7879 Intermediate Similarity NPC178853
0.7872 Intermediate Similarity NPC475211
0.7872 Intermediate Similarity NPC50443
0.7872 Intermediate Similarity NPC18536
0.7872 Intermediate Similarity NPC472146
0.7872 Intermediate Similarity NPC88337
0.7872 Intermediate Similarity NPC185529
0.7864 Intermediate Similarity NPC321661
0.7864 Intermediate Similarity NPC320475
0.7857 Intermediate Similarity NPC38471
0.7857 Intermediate Similarity NPC98837
0.7857 Intermediate Similarity NPC474793
0.7857 Intermediate Similarity NPC38296
0.7857 Intermediate Similarity NPC20479
0.7857 Intermediate Similarity NPC469940
0.7857 Intermediate Similarity NPC471038
0.7857 Intermediate Similarity NPC162459
0.7857 Intermediate Similarity NPC28864
0.7849 Intermediate Similarity NPC476379
0.7843 Intermediate Similarity NPC203974
0.7841 Intermediate Similarity NPC472310
0.7835 Intermediate Similarity NPC329910
0.7835 Intermediate Similarity NPC163685
0.7826 Intermediate Similarity NPC131365
0.7826 Intermediate Similarity NPC120395
0.7826 Intermediate Similarity NPC474448
0.7826 Intermediate Similarity NPC472745
0.7822 Intermediate Similarity NPC470167
0.7822 Intermediate Similarity NPC310586
0.7822 Intermediate Similarity NPC47281
0.7822 Intermediate Similarity NPC88469
0.7816 Intermediate Similarity NPC476233
0.7816 Intermediate Similarity NPC180199
0.7816 Intermediate Similarity NPC477919
0.7816 Intermediate Similarity NPC212453
0.7812 Intermediate Similarity NPC151214
0.7812 Intermediate Similarity NPC191915
0.7802 Intermediate Similarity NPC474996
0.78 Intermediate Similarity NPC471254
0.78 Intermediate Similarity NPC15396
0.78 Intermediate Similarity NPC271980
0.78 Intermediate Similarity NPC193934
0.7791 Intermediate Similarity NPC174964

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC77756 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
0.8571 High Similarity NPD6115 Approved
0.8571 High Similarity NPD6118 Approved
0.8571 High Similarity NPD6114 Approved
0.8571 High Similarity NPD6697 Approved
0.8452 Intermediate Similarity NPD6116 Phase 1
0.8333 Intermediate Similarity NPD6117 Approved
0.8095 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD3703 Phase 2
0.8 Intermediate Similarity NPD3702 Approved
0.7822 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7753 Intermediate Similarity NPD6928 Phase 2
0.7647 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD5777 Approved
0.7647 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7604 Intermediate Similarity NPD8035 Phase 2
0.7604 Intermediate Similarity NPD8034 Phase 2
0.7529 Intermediate Similarity NPD4245 Approved
0.7529 Intermediate Similarity NPD4244 Approved
0.7527 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7412 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7412 Intermediate Similarity NPD3698 Phase 2
0.7412 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD6081 Approved
0.7238 Intermediate Similarity NPD5739 Approved
0.7238 Intermediate Similarity NPD6402 Approved
0.7238 Intermediate Similarity NPD7128 Approved
0.7238 Intermediate Similarity NPD6675 Approved
0.7184 Intermediate Similarity NPD1700 Approved
0.7157 Intermediate Similarity NPD7638 Approved
0.7126 Intermediate Similarity NPD4789 Approved
0.7103 Intermediate Similarity NPD6881 Approved
0.7103 Intermediate Similarity NPD7320 Approved
0.7103 Intermediate Similarity NPD6899 Approved
0.7093 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD5360 Phase 3
0.7087 Intermediate Similarity NPD7640 Approved
0.7087 Intermediate Similarity NPD7639 Approved
0.7075 Intermediate Similarity NPD6008 Approved
0.7059 Intermediate Similarity NPD4224 Phase 2
0.7037 Intermediate Similarity NPD6373 Approved
0.7037 Intermediate Similarity NPD6372 Approved
0.7009 Intermediate Similarity NPD5701 Approved
0.7009 Intermediate Similarity NPD7507 Approved
0.7009 Intermediate Similarity NPD5697 Approved
0.7 Intermediate Similarity NPD8171 Discontinued
0.6983 Remote Similarity NPD7604 Phase 2
0.6972 Remote Similarity NPD7102 Approved
0.6972 Remote Similarity NPD6883 Approved
0.6972 Remote Similarity NPD7290 Approved
0.6952 Remote Similarity NPD7632 Discontinued
0.6944 Remote Similarity NPD6011 Approved
0.6941 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6937 Remote Similarity NPD8133 Approved
0.6937 Remote Similarity NPD4632 Approved
0.6923 Remote Similarity NPD8418 Phase 2
0.6909 Remote Similarity NPD6650 Approved
0.6909 Remote Similarity NPD6869 Approved
0.6909 Remote Similarity NPD6649 Approved
0.6909 Remote Similarity NPD6617 Approved
0.6909 Remote Similarity NPD6847 Approved
0.6909 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6909 Remote Similarity NPD8130 Phase 1
0.6881 Remote Similarity NPD6012 Approved
0.6881 Remote Similarity NPD6013 Approved
0.6881 Remote Similarity NPD6014 Approved
0.6847 Remote Similarity NPD6882 Approved
0.6847 Remote Similarity NPD8297 Approved
0.6833 Remote Similarity NPD7319 Approved
0.6832 Remote Similarity NPD6399 Phase 3
0.6818 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6814 Remote Similarity NPD6940 Discontinued
0.6789 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6774 Remote Similarity NPD3671 Phase 1
0.6754 Remote Similarity NPD6009 Approved
0.675 Remote Similarity NPD7736 Approved
0.6742 Remote Similarity NPD4787 Phase 1
0.6731 Remote Similarity NPD4755 Approved
0.6724 Remote Similarity NPD6319 Approved
0.67 Remote Similarity NPD5328 Approved
0.6699 Remote Similarity NPD7991 Discontinued
0.6697 Remote Similarity NPD6412 Phase 2
0.6667 Remote Similarity NPD4758 Discontinued
0.6667 Remote Similarity NPD5983 Phase 2
0.6639 Remote Similarity NPD7492 Approved
0.6609 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6604 Remote Similarity NPD5285 Approved
0.6604 Remote Similarity NPD4696 Approved
0.6604 Remote Similarity NPD4700 Approved
0.6604 Remote Similarity NPD5286 Approved
0.6602 Remote Similarity NPD7748 Approved
0.66 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6598 Remote Similarity NPD4788 Approved
0.6596 Remote Similarity NPD4802 Phase 2
0.6596 Remote Similarity NPD4238 Approved
0.6596 Remote Similarity NPD5364 Discontinued
0.6583 Remote Similarity NPD6616 Approved
0.6583 Remote Similarity NPD6336 Discontinued
0.6581 Remote Similarity NPD6059 Approved
0.6581 Remote Similarity NPD6054 Approved
0.6577 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6571 Remote Similarity NPD6083 Phase 2
0.6571 Remote Similarity NPD6084 Phase 2
0.6571 Remote Similarity NPD7902 Approved
0.6569 Remote Similarity NPD6079 Approved
0.6569 Remote Similarity NPD7515 Phase 2
0.6552 Remote Similarity NPD6335 Approved
0.6548 Remote Similarity NPD3198 Approved
0.6542 Remote Similarity NPD5223 Approved
0.6538 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6529 Remote Similarity NPD8293 Discontinued
0.6529 Remote Similarity NPD7078 Approved
0.6522 Remote Similarity NPD6274 Approved
0.6505 Remote Similarity NPD4202 Approved
0.6496 Remote Similarity NPD7101 Approved
0.6496 Remote Similarity NPD7100 Approved
0.6481 Remote Similarity NPD5224 Approved
0.6481 Remote Similarity NPD4633 Approved
0.6481 Remote Similarity NPD5211 Phase 2
0.6481 Remote Similarity NPD5225 Approved
0.6481 Remote Similarity NPD5226 Approved
0.6471 Remote Similarity NPD6370 Approved
0.6466 Remote Similarity NPD6317 Approved
0.6429 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6422 Remote Similarity NPD5174 Approved
0.6422 Remote Similarity NPD4754 Approved
0.6422 Remote Similarity NPD5175 Approved
0.641 Remote Similarity NPD7328 Approved
0.641 Remote Similarity NPD7327 Approved
0.641 Remote Similarity NPD6313 Approved
0.641 Remote Similarity NPD6314 Approved
0.64 Remote Similarity NPD7146 Approved
0.64 Remote Similarity NPD6409 Approved
0.64 Remote Similarity NPD7334 Approved
0.64 Remote Similarity NPD7521 Approved
0.64 Remote Similarity NPD5330 Approved
0.64 Remote Similarity NPD6684 Approved
0.6392 Remote Similarity NPD1779 Approved
0.6392 Remote Similarity NPD1780 Approved
0.6387 Remote Similarity NPD6908 Approved
0.6387 Remote Similarity NPD6016 Approved
0.6387 Remote Similarity NPD6909 Approved
0.6387 Remote Similarity NPD6015 Approved
0.6372 Remote Similarity NPD4634 Approved
0.6364 Remote Similarity NPD5141 Approved
0.6364 Remote Similarity NPD4786 Approved
0.6356 Remote Similarity NPD7516 Approved
0.6333 Remote Similarity NPD5988 Approved
0.6321 Remote Similarity NPD5221 Approved
0.6321 Remote Similarity NPD4697 Phase 3
0.6321 Remote Similarity NPD5222 Approved
0.6321 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6306 Remote Similarity NPD6920 Discontinued
0.6306 Remote Similarity NPD4768 Approved
0.6306 Remote Similarity NPD4767 Approved
0.6303 Remote Similarity NPD8294 Approved
0.6303 Remote Similarity NPD8377 Approved
0.6289 Remote Similarity NPD7525 Registered
0.6286 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6286 Remote Similarity NPD7900 Approved
0.6281 Remote Similarity NPD8328 Phase 3
0.6275 Remote Similarity NPD6903 Approved
0.6263 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6263 Remote Similarity NPD3669 Approved
0.6262 Remote Similarity NPD5173 Approved
0.6261 Remote Similarity NPD6053 Discontinued
0.625 Remote Similarity NPD8378 Approved
0.625 Remote Similarity NPD6291 Clinical (unspecified phase)
0.625 Remote Similarity NPD8033 Approved
0.625 Remote Similarity NPD8296 Approved
0.625 Remote Similarity NPD8380 Approved
0.625 Remote Similarity NPD8335 Approved
0.625 Remote Similarity NPD8379 Approved
0.6239 Remote Similarity NPD6868 Approved
0.6238 Remote Similarity NPD3618 Phase 1
0.6228 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6226 Remote Similarity NPD5695 Phase 3
0.621 Remote Similarity NPD6033 Approved
0.6207 Remote Similarity NPD8298 Phase 2
0.6204 Remote Similarity NPD5696 Approved
0.62 Remote Similarity NPD3665 Phase 1
0.62 Remote Similarity NPD3133 Approved
0.62 Remote Similarity NPD3666 Approved
0.6195 Remote Similarity NPD4730 Approved
0.6195 Remote Similarity NPD5128 Approved
0.6195 Remote Similarity NPD4729 Approved
0.6186 Remote Similarity NPD7115 Discovery
0.6162 Remote Similarity NPD3667 Approved
0.6162 Remote Similarity NPD6435 Approved
0.6132 Remote Similarity NPD6001 Approved
0.6117 Remote Similarity NPD6672 Approved
0.6117 Remote Similarity NPD5737 Approved
0.6116 Remote Similarity NPD6921 Approved
0.6106 Remote Similarity NPD7646 Clinical (unspecified phase)
0.6095 Remote Similarity NPD6411 Approved
0.6087 Remote Similarity NPD5250 Approved
0.6087 Remote Similarity NPD5169 Approved
0.6087 Remote Similarity NPD5248 Approved
0.6087 Remote Similarity NPD5135 Approved
0.6087 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6087 Remote Similarity NPD5251 Approved

Structure

External Identifiers

PubChem CID   73347276
ChEMBL   CHEMBL2375499
ZINC  

Physicochemical Properties

Molecular Weight:  458.30
ALogP:  0.6739
MLogP:  3.99
XLogP:  6.29
# Rotatable Bonds:  9
Polar Surface Area:  72.83
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  6
# Heavy Atoms:  33

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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