Natural Product: NPC264584

Natural Product ID:  NPC264584
Common Name:   Erinacine A
IUPAC Name:   (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
Synonyms:  
Molecular Formula:   C25H36O6
Standard InCHIKey:  LPPCHLAEVDUIIW-NLLUTMDRSA-N
Standard InCHI:  InChI=1S/C25H36O6/c1-14(2)16-7-8-24(3)9-10-25(4)17(20(16)24)6-5-15(12-26)11-19(25)31-23-22(29)21(28)18(27)13-30-23/h5-6,12,14,18-19,21-23,27-29H,7-11,13H2,1-4H3/t18-,19+,21+,22-,23+,24-,25-/m1/s1
Canonical SMILES:  O=CC1=CC=C2[C@@]([C@H](C1)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)(C)CC[C@@]1(C2=C(CC1)C(C)C)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
NPO24009 Claviceps purpurea Species Clavicipitaceae Eukaryota TCMID*
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus Activity = 40.2 % 26807743
NPT32 Organism Mus musculus Mus musculus Activity = 130.5 % 26807743

  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 NPC264584 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
0.8108 Intermediate Similarity NPC74727
0.8039 Intermediate Similarity NPC108141
0.7982 Intermediate Similarity NPC246205
0.7946 Intermediate Similarity NPC165439
0.7946 Intermediate Similarity NPC475163
0.7885 Intermediate Similarity NPC278506
0.787 Intermediate Similarity NPC210178
0.7845 Intermediate Similarity NPC473228
0.7845 Intermediate Similarity NPC470829
0.781 Intermediate Similarity NPC70733
0.781 Intermediate Similarity NPC56071
0.78 Intermediate Similarity NPC471755
0.78 Intermediate Similarity NPC471756
0.7798 Intermediate Similarity NPC293512
0.7739 Intermediate Similarity NPC473617
0.7739 Intermediate Similarity NPC473828
0.7739 Intermediate Similarity NPC13710
0.7727 Intermediate Similarity NPC473288
0.7727 Intermediate Similarity NPC295389
0.7727 Intermediate Similarity NPC219900
0.7727 Intermediate Similarity NPC177524
0.7727 Intermediate Similarity NPC392
0.7719 Intermediate Similarity NPC31797
0.7706 Intermediate Similarity NPC162033
0.7699 Intermediate Similarity NPC200944
0.7699 Intermediate Similarity NPC73455
0.7679 Intermediate Similarity NPC292196
0.7658 Intermediate Similarity NPC118225
0.7642 Intermediate Similarity NPC472015
0.7632 Intermediate Similarity NPC477580
0.7615 Intermediate Similarity NPC100955
0.7615 Intermediate Similarity NPC223741
0.7615 Intermediate Similarity NPC121566
0.7607 Intermediate Similarity NPC472076
0.7607 Intermediate Similarity NPC472075
0.7607 Intermediate Similarity NPC308459
0.7593 Intermediate Similarity NPC223834
0.7589 Intermediate Similarity NPC154856
0.7589 Intermediate Similarity NPC475317
0.7589 Intermediate Similarity NPC52241
0.7586 Intermediate Similarity NPC45475
0.7583 Intermediate Similarity NPC222307
0.757 Intermediate Similarity NPC473146
0.7547 Intermediate Similarity NPC476612
0.7547 Intermediate Similarity NPC476613
0.7545 Intermediate Similarity NPC95243
0.7545 Intermediate Similarity NPC63023
0.7544 Intermediate Similarity NPC477944
0.7544 Intermediate Similarity NPC260665
0.75 Intermediate Similarity NPC23046
0.75 Intermediate Similarity NPC265655
0.75 Intermediate Similarity NPC476611
0.7478 Intermediate Similarity NPC472274
0.7459 Intermediate Similarity NPC270109
0.7456 Intermediate Similarity NPC130427
0.7456 Intermediate Similarity NPC210420
0.7456 Intermediate Similarity NPC474265
0.7453 Intermediate Similarity NPC256230
0.7434 Intermediate Similarity NPC27551
0.7434 Intermediate Similarity NPC129340
0.7434 Intermediate Similarity NPC127153
0.7434 Intermediate Similarity NPC235014
0.7434 Intermediate Similarity NPC470065
0.7434 Intermediate Similarity NPC114961
0.7429 Intermediate Similarity NPC63897
0.7417 Intermediate Similarity NPC472077
0.7417 Intermediate Similarity NPC472078
0.7414 Intermediate Similarity NPC302471
0.7411 Intermediate Similarity NPC195708
0.7411 Intermediate Similarity NPC272576
0.7404 Intermediate Similarity NPC472197
0.7395 Intermediate Similarity NPC42675
0.7395 Intermediate Similarity NPC202051
0.7391 Intermediate Similarity NPC251309
0.7391 Intermediate Similarity NPC62696
0.7391 Intermediate Similarity NPC293038
0.7373 Intermediate Similarity NPC197003
0.7373 Intermediate Similarity NPC190939
0.7373 Intermediate Similarity NPC319570
0.7368 Intermediate Similarity NPC250481
0.7368 Intermediate Similarity NPC263827
0.7368 Intermediate Similarity NPC190837
0.7368 Intermediate Similarity NPC269466
0.7368 Intermediate Similarity NPC191763
0.7368 Intermediate Similarity NPC285410
0.7358 Intermediate Similarity NPC286612
0.7358 Intermediate Similarity NPC230347
0.7358 Intermediate Similarity NPC275310
0.735 Intermediate Similarity NPC474483
0.7345 Intermediate Similarity NPC8431
0.7345 Intermediate Similarity NPC218853
0.7339 Intermediate Similarity NPC121072
0.7339 Intermediate Similarity NPC21064
0.7339 Intermediate Similarity NPC267510
0.7333 Intermediate Similarity NPC475431
0.7328 Intermediate Similarity NPC102088
0.7328 Intermediate Similarity NPC471398
0.7328 Intermediate Similarity NPC473882
0.7328 Intermediate Similarity NPC474557
0.7321 Intermediate Similarity NPC283849
0.7315 Intermediate Similarity NPC37866
0.7311 Intermediate Similarity NPC470312
0.7308 Intermediate Similarity NPC159876
0.7304 Intermediate Similarity NPC195132
0.7304 Intermediate Similarity NPC256798
0.7304 Intermediate Similarity NPC471967
0.7304 Intermediate Similarity NPC37739
0.7304 Intermediate Similarity NPC116794
0.7304 Intermediate Similarity NPC64106
0.7304 Intermediate Similarity NPC65590
0.7304 Intermediate Similarity NPC125923
0.7304 Intermediate Similarity NPC46388
0.7304 Intermediate Similarity NPC233003
0.7304 Intermediate Similarity NPC128925
0.7304 Intermediate Similarity NPC212968
0.7304 Intermediate Similarity NPC100383
0.7304 Intermediate Similarity NPC161434
0.7297 Intermediate Similarity NPC470838
0.7295 Intermediate Similarity NPC93368
0.7295 Intermediate Similarity NPC198714
0.729 Intermediate Similarity NPC207617
0.729 Intermediate Similarity NPC306041
0.7288 Intermediate Similarity NPC239293
0.7288 Intermediate Similarity NPC475309
0.7288 Intermediate Similarity NPC234522
0.7288 Intermediate Similarity NPC86020
0.7288 Intermediate Similarity NPC475632
0.7281 Intermediate Similarity NPC119550
0.7281 Intermediate Similarity NPC274507
0.7281 Intermediate Similarity NPC472508
0.7281 Intermediate Similarity NPC101450
0.7281 Intermediate Similarity NPC250956
0.728 Intermediate Similarity NPC155529
0.7273 Intermediate Similarity NPC1980
0.7273 Intermediate Similarity NPC473596
0.7273 Intermediate Similarity NPC238005
0.7273 Intermediate Similarity NPC141196
0.7273 Intermediate Similarity NPC154452
0.7273 Intermediate Similarity NPC476235
0.7273 Intermediate Similarity NPC280367
0.7273 Intermediate Similarity NPC476126
0.7273 Intermediate Similarity NPC473163
0.7273 Intermediate Similarity NPC94919
0.7265 Intermediate Similarity NPC279638
0.7265 Intermediate Similarity NPC471816
0.7265 Intermediate Similarity NPC473126
0.7264 Intermediate Similarity NPC71589
0.7264 Intermediate Similarity NPC211238
0.7257 Intermediate Similarity NPC284807
0.7257 Intermediate Similarity NPC230888
0.7257 Intermediate Similarity NPC472507
0.7257 Intermediate Similarity NPC28198
0.7257 Intermediate Similarity NPC177246
0.7257 Intermediate Similarity NPC476123
0.725 Intermediate Similarity NPC170084
0.725 Intermediate Similarity NPC476204
0.7244 Intermediate Similarity NPC158350
0.7241 Intermediate Similarity NPC204458
0.7241 Intermediate Similarity NPC469496
0.7241 Intermediate Similarity NPC469454
0.7241 Intermediate Similarity NPC138334
0.7241 Intermediate Similarity NPC293658
0.7241 Intermediate Similarity NPC469463
0.7241 Intermediate Similarity NPC269315
0.7241 Intermediate Similarity NPC264153
0.7241 Intermediate Similarity NPC271138
0.7241 Intermediate Similarity NPC255017
0.7241 Intermediate Similarity NPC189884
0.7241 Intermediate Similarity NPC56448
0.7241 Intermediate Similarity NPC474410
0.7241 Intermediate Similarity NPC178981
0.7241 Intermediate Similarity NPC47063
0.7236 Intermediate Similarity NPC152091
0.7232 Intermediate Similarity NPC82251
0.7232 Intermediate Similarity NPC252296
0.7227 Intermediate Similarity NPC161065
0.7227 Intermediate Similarity NPC161738
0.7227 Intermediate Similarity NPC474179
0.7227 Intermediate Similarity NPC475834
0.7222 Intermediate Similarity NPC266842
0.7222 Intermediate Similarity NPC243728
0.7222 Intermediate Similarity NPC473890
0.7222 Intermediate Similarity NPC263674
0.7222 Intermediate Similarity NPC58267
0.7222 Intermediate Similarity NPC261372
0.7217 Intermediate Similarity NPC297208
0.7217 Intermediate Similarity NPC30397
0.7217 Intermediate Similarity NPC274833
0.7217 Intermediate Similarity NPC211798
0.7217 Intermediate Similarity NPC473481
0.7217 Intermediate Similarity NPC108748
0.7217 Intermediate Similarity NPC235841
0.7217 Intermediate Similarity NPC471243
0.7213 Intermediate Similarity NPC75856
0.7213 Intermediate Similarity NPC469841
0.7213 Intermediate Similarity NPC6615
0.7213 Intermediate Similarity NPC469379
0.7213 Intermediate Similarity NPC177820
0.7213 Intermediate Similarity NPC469842
0.7213 Intermediate Similarity NPC7850

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC264584 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
0.7963 Intermediate Similarity NPD6412 Phase 2
0.7727 Intermediate Similarity NPD6686 Approved
0.7154 Intermediate Similarity NPD7507 Approved
0.7143 Intermediate Similarity NPD7641 Discontinued
0.7 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.6984 Remote Similarity NPD7319 Approved
0.6983 Remote Similarity NPD6371 Approved
0.6981 Remote Similarity NPD6698 Approved
0.6981 Remote Similarity NPD46 Approved
0.6911 Remote Similarity NPD6370 Approved
0.6897 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6855 Remote Similarity NPD8328 Phase 3
0.6829 Remote Similarity NPD7503 Approved
0.6789 Remote Similarity NPD5282 Discontinued
0.6748 Remote Similarity NPD6054 Approved
0.6724 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6697 Remote Similarity NPD6399 Phase 3
0.6694 Remote Similarity NPD8515 Approved
0.6694 Remote Similarity NPD8517 Approved
0.6694 Remote Similarity NPD8516 Approved
0.6694 Remote Similarity NPD8513 Phase 3
0.6667 Remote Similarity NPD7838 Discovery
0.6641 Remote Similarity NPD7736 Approved
0.6639 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6639 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6613 Remote Similarity NPD6059 Approved
0.6606 Remote Similarity NPD6411 Approved
0.6606 Remote Similarity NPD7983 Approved
0.6587 Remote Similarity NPD6067 Discontinued
0.6585 Remote Similarity NPD7327 Approved
0.6585 Remote Similarity NPD7328 Approved
0.6583 Remote Similarity NPD6882 Approved
0.6577 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6562 Remote Similarity NPD8293 Discontinued
0.656 Remote Similarity NPD6016 Approved
0.656 Remote Similarity NPD8033 Approved
0.656 Remote Similarity NPD6015 Approved
0.6549 Remote Similarity NPD4225 Approved
0.6542 Remote Similarity NPD7524 Approved
0.6535 Remote Similarity NPD8340 Approved
0.6535 Remote Similarity NPD7492 Approved
0.6535 Remote Similarity NPD8341 Approved
0.6535 Remote Similarity NPD8342 Approved
0.6535 Remote Similarity NPD8299 Approved
0.6532 Remote Similarity NPD7516 Approved
0.6529 Remote Similarity NPD8133 Approved
0.6508 Remote Similarity NPD5988 Approved
0.6504 Remote Similarity NPD7115 Discovery
0.6504 Remote Similarity NPD6009 Approved
0.6484 Remote Similarity NPD8451 Approved
0.6484 Remote Similarity NPD6616 Approved
0.648 Remote Similarity NPD8377 Approved
0.648 Remote Similarity NPD8294 Approved
0.646 Remote Similarity NPD6084 Phase 2
0.646 Remote Similarity NPD6083 Phase 2
0.6457 Remote Similarity NPD7122 Discontinued
0.6457 Remote Similarity NPD7830 Approved
0.6457 Remote Similarity NPD7829 Approved
0.6449 Remote Similarity NPD3618 Phase 1
0.6449 Remote Similarity NPD5279 Phase 3
0.6446 Remote Similarity NPD8297 Approved
0.6434 Remote Similarity NPD8448 Approved
0.6434 Remote Similarity NPD7078 Approved
0.6429 Remote Similarity NPD8379 Approved
0.6429 Remote Similarity NPD8380 Approved
0.6429 Remote Similarity NPD8378 Approved
0.6429 Remote Similarity NPD8296 Approved
0.6429 Remote Similarity NPD8335 Approved
0.6422 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6422 Remote Similarity NPD6101 Approved
0.6415 Remote Similarity NPD3666 Approved
0.6415 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6415 Remote Similarity NPD3665 Phase 1
0.6415 Remote Similarity NPD3133 Approved
0.6415 Remote Similarity NPD4786 Approved
0.6404 Remote Similarity NPD7638 Approved
0.6393 Remote Similarity NPD4632 Approved
0.6387 Remote Similarity NPD6899 Approved
0.6387 Remote Similarity NPD6881 Approved
0.6381 Remote Similarity NPD3667 Approved
0.6372 Remote Similarity NPD4697 Phase 3
0.6364 Remote Similarity NPD6650 Approved
0.6364 Remote Similarity NPD6649 Approved
0.6356 Remote Similarity NPD7128 Approved
0.6356 Remote Similarity NPD6675 Approved
0.6356 Remote Similarity NPD6402 Approved
0.6356 Remote Similarity NPD5739 Approved
0.6349 Remote Similarity NPD6319 Approved
0.6348 Remote Similarity NPD7639 Approved
0.6348 Remote Similarity NPD7640 Approved
0.6333 Remote Similarity NPD6373 Approved
0.6333 Remote Similarity NPD6372 Approved
0.6328 Remote Similarity NPD7642 Approved
0.6321 Remote Similarity NPD7154 Phase 3
0.6321 Remote Similarity NPD6695 Phase 3
0.6316 Remote Similarity NPD7902 Approved
0.6306 Remote Similarity NPD5284 Approved
0.6306 Remote Similarity NPD7637 Suspended
0.6306 Remote Similarity NPD5281 Approved
0.6306 Remote Similarity NPD6079 Approved
0.6303 Remote Similarity NPD5697 Approved
0.6296 Remote Similarity NPD6409 Approved
0.6296 Remote Similarity NPD7334 Approved
0.6296 Remote Similarity NPD6684 Approved
0.6296 Remote Similarity NPD5330 Approved
0.6296 Remote Similarity NPD7521 Approved
0.6296 Remote Similarity NPD7146 Approved
0.6288 Remote Similarity NPD8390 Approved
0.6288 Remote Similarity NPD8391 Approved
0.6288 Remote Similarity NPD8392 Approved
0.6283 Remote Similarity NPD5695 Phase 3
0.6283 Remote Similarity NPD5210 Approved
0.6283 Remote Similarity NPD4629 Approved
0.6281 Remote Similarity NPD7290 Approved
0.6281 Remote Similarity NPD6883 Approved
0.6281 Remote Similarity NPD7102 Approved
0.6275 Remote Similarity NPD6933 Approved
0.6273 Remote Similarity NPD4753 Phase 2
0.6273 Remote Similarity NPD5328 Approved
0.6262 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6261 Remote Similarity NPD5696 Approved
0.625 Remote Similarity NPD7320 Approved
0.625 Remote Similarity NPD5779 Approved
0.625 Remote Similarity NPD5778 Approved
0.623 Remote Similarity NPD6869 Approved
0.623 Remote Similarity NPD8130 Phase 1
0.623 Remote Similarity NPD6847 Approved
0.623 Remote Similarity NPD6617 Approved
0.6228 Remote Similarity NPD7839 Suspended
0.6216 Remote Similarity NPD5785 Approved
0.6207 Remote Similarity NPD5286 Approved
0.6207 Remote Similarity NPD4696 Approved
0.6207 Remote Similarity NPD5285 Approved
0.6198 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6198 Remote Similarity NPD6014 Approved
0.6198 Remote Similarity NPD6012 Approved
0.6198 Remote Similarity NPD6013 Approved
0.6195 Remote Similarity NPD7748 Approved
0.6183 Remote Similarity NPD8074 Phase 3
0.6182 Remote Similarity NPD6903 Approved
0.6182 Remote Similarity NPD6672 Approved
0.6182 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6182 Remote Similarity NPD5737 Approved
0.6179 Remote Similarity NPD6053 Discontinued
0.6174 Remote Similarity NPD4755 Approved
0.6167 Remote Similarity NPD5701 Approved
0.6165 Remote Similarity NPD5956 Approved
0.6161 Remote Similarity NPD7515 Phase 2
0.6148 Remote Similarity NPD4634 Approved
0.6136 Remote Similarity NPD6033 Approved
0.6131 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6126 Remote Similarity NPD1695 Approved
0.6124 Remote Similarity NPD8080 Discontinued
0.6119 Remote Similarity NPD7260 Phase 2
0.6116 Remote Similarity NPD6011 Approved
0.6111 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6106 Remote Similarity NPD4202 Approved
0.6102 Remote Similarity NPD5224 Approved
0.6102 Remote Similarity NPD5211 Phase 2
0.6102 Remote Similarity NPD5225 Approved
0.6102 Remote Similarity NPD4633 Approved
0.6102 Remote Similarity NPD5226 Approved
0.6095 Remote Similarity NPD6929 Approved
0.6091 Remote Similarity NPD7750 Discontinued
0.6087 Remote Similarity NPD5222 Approved
0.6087 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6087 Remote Similarity NPD5221 Approved
0.6083 Remote Similarity NPD6008 Approved
0.6078 Remote Similarity NPD6926 Approved
0.6078 Remote Similarity NPD6924 Approved
0.6077 Remote Similarity NPD7604 Phase 2
0.6075 Remote Similarity NPD6435 Approved
0.6075 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6068 Remote Similarity NPD4700 Approved
0.6055 Remote Similarity NPD5363 Approved
0.6055 Remote Similarity NPD1694 Approved
0.6053 Remote Similarity NPD7900 Approved
0.6053 Remote Similarity NPD7901 Clinical (unspecified phase)
0.605 Remote Similarity NPD5174 Approved
0.605 Remote Similarity NPD5175 Approved
0.6047 Remote Similarity NPD5983 Phase 2
0.6047 Remote Similarity NPD8444 Approved
0.6038 Remote Similarity NPD7509 Discontinued
0.6038 Remote Similarity NPD6931 Approved
0.6038 Remote Similarity NPD6930 Phase 2
0.6038 Remote Similarity NPD4695 Discontinued
0.6038 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6034 Remote Similarity NPD5173 Approved
0.6019 Remote Similarity NPD5362 Discontinued
0.6018 Remote Similarity NPD6050 Approved
0.6018 Remote Similarity NPD8034 Phase 2
0.6018 Remote Similarity NPD8035 Phase 2
0.6017 Remote Similarity NPD5223 Approved
0.6017 Remote Similarity NPD5344 Discontinued
0.6016 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6015 Remote Similarity NPD8336 Approved
0.6015 Remote Similarity NPD8337 Approved
0.6 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6 Remote Similarity NPD4694 Approved
0.6 Remote Similarity NPD8170 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10410568
ChEMBL   CHEMBL3797576
ZINC  

Physicochemical Properties

Molecular Weight:  432.25
ALogP:  0.111
MLogP:  3.55
XLogP:  2.78
# Rotatable Bonds:  11
Polar Surface Area:  96.22
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  31

Download Data

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