Natural Product: NPC279313

Natural Product ID:  NPC279313
Common Name:   (E,6R)-6-[(3Ar,7R,9As)-7-Hydroxy-3A-Methyl-8-Oxo-3,5,6,7,9,9A-Hexahydrocyclopenta[B]Chromen-1-Yl]-2-Methylhept-2-Enal
IUPAC Name:   (E,6R)-6-[(3aR,7R,9aS)-7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enal
Synonyms:  
Molecular Formula:   C21H28O4
Standard InCHIKey:  GDLZVHXDIRSIJQ-HCDUGCIISA-N
Standard InCHI:  InChI=1S/C21H28O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,12,14,17-18,23H,4,6-8,10-11H2,1-3H3/b13-5+/t14-,17+,18-,21-/m1/s1
Canonical SMILES:  O=C/C(=C/CC[C@H](C1=CC[C@@]2([C@H]1CC1=C(O2)CC[C@H](C1=O)O)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
NPO32811 Alternaria sp. JJY-32 Species Pleosporaceae Eukaryota PMID[24128115]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 39000 nM 25437914

  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 NPC279313 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
0.9341 High Similarity NPC91408
0.8077 Intermediate Similarity NPC471400
0.7938 Intermediate Similarity NPC61275
0.7917 Intermediate Similarity NPC477711
0.7917 Intermediate Similarity NPC469464
0.7835 Intermediate Similarity NPC146852
0.78 Intermediate Similarity NPC20066
0.7767 Intermediate Similarity NPC470839
0.7755 Intermediate Similarity NPC109414
0.7745 Intermediate Similarity NPC471401
0.7708 Intermediate Similarity NPC477710
0.7692 Intermediate Similarity NPC40170
0.7664 Intermediate Similarity NPC99760
0.7653 Intermediate Similarity NPC99380
0.7647 Intermediate Similarity NPC144956
0.7624 Intermediate Similarity NPC18509
0.7579 Intermediate Similarity NPC36350
0.7576 Intermediate Similarity NPC125180
0.7549 Intermediate Similarity NPC300584
0.7549 Intermediate Similarity NPC222011
0.7547 Intermediate Similarity NPC44063
0.7525 Intermediate Similarity NPC192428
0.7524 Intermediate Similarity NPC235889
0.75 Intermediate Similarity NPC203795
0.7476 Intermediate Similarity NPC474720
0.7475 Intermediate Similarity NPC168027
0.7475 Intermediate Similarity NPC185936
0.7453 Intermediate Similarity NPC181265
0.7451 Intermediate Similarity NPC87090
0.7451 Intermediate Similarity NPC69385
0.7429 Intermediate Similarity NPC311612
0.7429 Intermediate Similarity NPC111323
0.7407 Intermediate Similarity NPC101018
0.7407 Intermediate Similarity NPC2766
0.7404 Intermediate Similarity NPC237190
0.7404 Intermediate Similarity NPC477356
0.7383 Intermediate Similarity NPC475294
0.7379 Intermediate Similarity NPC477355
0.7379 Intermediate Similarity NPC147954
0.7374 Intermediate Similarity NPC223093
0.7374 Intermediate Similarity NPC265856
0.7368 Intermediate Similarity NPC52609
0.7368 Intermediate Similarity NPC1761
0.7368 Intermediate Similarity NPC8091
0.7358 Intermediate Similarity NPC137657
0.7353 Intermediate Similarity NPC471039
0.7347 Intermediate Similarity NPC476704
0.734 Intermediate Similarity NPC119229
0.7333 Intermediate Similarity NPC118405
0.7333 Intermediate Similarity NPC119601
0.7333 Intermediate Similarity NPC308726
0.7333 Intermediate Similarity NPC87351
0.7333 Intermediate Similarity NPC70369
0.7327 Intermediate Similarity NPC298919
0.7327 Intermediate Similarity NPC212812
0.7327 Intermediate Similarity NPC471040
0.732 Intermediate Similarity NPC232156
0.732 Intermediate Similarity NPC327115
0.7315 Intermediate Similarity NPC177064
0.7312 Intermediate Similarity NPC261125
0.7312 Intermediate Similarity NPC181195
0.7308 Intermediate Similarity NPC46761
0.7308 Intermediate Similarity NPC112167
0.7308 Intermediate Similarity NPC476274
0.7283 Intermediate Similarity NPC276769
0.7282 Intermediate Similarity NPC473574
0.7282 Intermediate Similarity NPC20078
0.7282 Intermediate Similarity NPC470834
0.7273 Intermediate Similarity NPC97032
0.7273 Intermediate Similarity NPC119416
0.7273 Intermediate Similarity NPC326627
0.7273 Intermediate Similarity NPC310010
0.7273 Intermediate Similarity NPC43775
0.7273 Intermediate Similarity NPC307092
0.7273 Intermediate Similarity NPC123912
0.7264 Intermediate Similarity NPC320294
0.7263 Intermediate Similarity NPC103486
0.7255 Intermediate Similarity NPC473170
0.7248 Intermediate Similarity NPC470257
0.7248 Intermediate Similarity NPC20192
0.7248 Intermediate Similarity NPC304495
0.7248 Intermediate Similarity NPC241927
0.7248 Intermediate Similarity NPC258543
0.7238 Intermediate Similarity NPC476240
0.7238 Intermediate Similarity NPC181645
0.7238 Intermediate Similarity NPC163372
0.7238 Intermediate Similarity NPC476223
0.7238 Intermediate Similarity NPC224720
0.7238 Intermediate Similarity NPC302537
0.7232 Intermediate Similarity NPC247069
0.7228 Intermediate Similarity NPC477436
0.7228 Intermediate Similarity NPC250575
0.7228 Intermediate Similarity NPC477435
0.7222 Intermediate Similarity NPC43285
0.7222 Intermediate Similarity NPC58370
0.7216 Intermediate Similarity NPC241512
0.7216 Intermediate Similarity NPC263997
0.7216 Intermediate Similarity NPC8518
0.7216 Intermediate Similarity NPC6185
0.7216 Intermediate Similarity NPC132228
0.7212 Intermediate Similarity NPC194196
0.7212 Intermediate Similarity NPC306908
0.7212 Intermediate Similarity NPC35717
0.7207 Intermediate Similarity NPC100267
0.7207 Intermediate Similarity NPC475524
0.7207 Intermediate Similarity NPC71348
0.7207 Intermediate Similarity NPC221144
0.72 Intermediate Similarity NPC191684
0.72 Intermediate Similarity NPC166554
0.72 Intermediate Similarity NPC475823
0.72 Intermediate Similarity NPC183283
0.72 Intermediate Similarity NPC472325
0.72 Intermediate Similarity NPC474209
0.7196 Intermediate Similarity NPC13385
0.7188 Intermediate Similarity NPC476082
0.7188 Intermediate Similarity NPC278648
0.7184 Intermediate Similarity NPC328162
0.7184 Intermediate Similarity NPC49371
0.7184 Intermediate Similarity NPC305483
0.7184 Intermediate Similarity NPC96859
0.7184 Intermediate Similarity NPC472734
0.7184 Intermediate Similarity NPC472733
0.7182 Intermediate Similarity NPC239097
0.7174 Intermediate Similarity NPC242722
0.7174 Intermediate Similarity NPC477708
0.7172 Intermediate Similarity NPC473658
0.7172 Intermediate Similarity NPC328539
0.717 Intermediate Similarity NPC473424
0.717 Intermediate Similarity NPC25639
0.717 Intermediate Similarity NPC470840
0.7157 Intermediate Similarity NPC196485
0.7157 Intermediate Similarity NPC245972
0.7143 Intermediate Similarity NPC472972
0.7143 Intermediate Similarity NPC472644
0.7143 Intermediate Similarity NPC194100
0.7143 Intermediate Similarity NPC20688
0.7143 Intermediate Similarity NPC15390
0.713 Intermediate Similarity NPC470267
0.7129 Intermediate Similarity NPC248913
0.7129 Intermediate Similarity NPC172101
0.7117 Intermediate Similarity NPC214797
0.7117 Intermediate Similarity NPC118860
0.7117 Intermediate Similarity NPC231589
0.7115 Intermediate Similarity NPC471815
0.7115 Intermediate Similarity NPC472731
0.7115 Intermediate Similarity NPC273269
0.7115 Intermediate Similarity NPC43747
0.7115 Intermediate Similarity NPC472732
0.7113 Intermediate Similarity NPC237712
0.7113 Intermediate Similarity NPC165287
0.7113 Intermediate Similarity NPC470812
0.7103 Intermediate Similarity NPC179208
0.71 Intermediate Similarity NPC474245
0.71 Intermediate Similarity NPC472983
0.71 Intermediate Similarity NPC275740
0.71 Intermediate Similarity NPC86319
0.71 Intermediate Similarity NPC76879
0.71 Intermediate Similarity NPC477943
0.71 Intermediate Similarity NPC51358
0.7091 Intermediate Similarity NPC214644
0.7091 Intermediate Similarity NPC77089
0.7091 Intermediate Similarity NPC41405
0.7087 Intermediate Similarity NPC477438
0.7087 Intermediate Similarity NPC316215
0.7087 Intermediate Similarity NPC470974
0.7087 Intermediate Similarity NPC470016
0.7087 Intermediate Similarity NPC472932
0.7087 Intermediate Similarity NPC470978
0.7087 Intermediate Similarity NPC317586
0.7087 Intermediate Similarity NPC280725
0.7087 Intermediate Similarity NPC134067
0.7087 Intermediate Similarity NPC477437
0.708 Intermediate Similarity NPC238667
0.7079 Intermediate Similarity NPC94488
0.7079 Intermediate Similarity NPC469914
0.7075 Intermediate Similarity NPC469851
0.7075 Intermediate Similarity NPC81530
0.7075 Intermediate Similarity NPC472643
0.7075 Intermediate Similarity NPC472637
0.7075 Intermediate Similarity NPC470184
0.7071 Intermediate Similarity NPC237540
0.7071 Intermediate Similarity NPC471739
0.7071 Intermediate Similarity NPC472324
0.7065 Intermediate Similarity NPC474011
0.7065 Intermediate Similarity NPC469669
0.7065 Intermediate Similarity NPC472256
0.7065 Intermediate Similarity NPC475771
0.7065 Intermediate Similarity NPC469678
0.7064 Intermediate Similarity NPC185
0.7059 Intermediate Similarity NPC233118
0.7059 Intermediate Similarity NPC474807
0.7059 Intermediate Similarity NPC477361
0.7059 Intermediate Similarity NPC134826
0.7059 Intermediate Similarity NPC202824
0.7054 Intermediate Similarity NPC170487
0.7048 Intermediate Similarity NPC197386
0.7048 Intermediate Similarity NPC472730
0.7048 Intermediate Similarity NPC153776
0.7048 Intermediate Similarity NPC114274
0.7048 Intermediate Similarity NPC177680

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC279313 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
0.7647 Intermediate Similarity NPD5286 Approved
0.7647 Intermediate Similarity NPD4696 Approved
0.7647 Intermediate Similarity NPD5285 Approved
0.7624 Intermediate Similarity NPD4755 Approved
0.7573 Intermediate Similarity NPD5223 Approved
0.7547 Intermediate Similarity NPD5697 Approved
0.7525 Intermediate Similarity NPD4697 Phase 3
0.75 Intermediate Similarity NPD5225 Approved
0.75 Intermediate Similarity NPD4633 Approved
0.75 Intermediate Similarity NPD5226 Approved
0.75 Intermediate Similarity NPD5224 Approved
0.75 Intermediate Similarity NPD5211 Phase 2
0.7477 Intermediate Similarity NPD6011 Approved
0.7477 Intermediate Similarity NPD6881 Approved
0.7477 Intermediate Similarity NPD6899 Approved
0.7476 Intermediate Similarity NPD4700 Approved
0.7453 Intermediate Similarity NPD6675 Approved
0.7453 Intermediate Similarity NPD6402 Approved
0.7453 Intermediate Similarity NPD7128 Approved
0.7453 Intermediate Similarity NPD5739 Approved
0.7429 Intermediate Similarity NPD5174 Approved
0.7429 Intermediate Similarity NPD5175 Approved
0.7407 Intermediate Similarity NPD6012 Approved
0.7407 Intermediate Similarity NPD6013 Approved
0.7407 Intermediate Similarity NPD6014 Approved
0.7383 Intermediate Similarity NPD5701 Approved
0.7358 Intermediate Similarity NPD5141 Approved
0.7353 Intermediate Similarity NPD5221 Approved
0.7353 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD5222 Approved
0.7339 Intermediate Similarity NPD6883 Approved
0.7339 Intermediate Similarity NPD7102 Approved
0.7339 Intermediate Similarity NPD7290 Approved
0.7327 Intermediate Similarity NPD5282 Discontinued
0.7315 Intermediate Similarity NPD7320 Approved
0.7282 Intermediate Similarity NPD5173 Approved
0.7273 Intermediate Similarity NPD6617 Approved
0.7273 Intermediate Similarity NPD4753 Phase 2
0.7273 Intermediate Similarity NPD6650 Approved
0.7273 Intermediate Similarity NPD6847 Approved
0.7273 Intermediate Similarity NPD6649 Approved
0.7273 Intermediate Similarity NPD6869 Approved
0.7273 Intermediate Similarity NPD8130 Phase 1
0.7264 Intermediate Similarity NPD4754 Approved
0.7248 Intermediate Similarity NPD6373 Approved
0.7248 Intermediate Similarity NPD6372 Approved
0.7207 Intermediate Similarity NPD8297 Approved
0.7207 Intermediate Similarity NPD6882 Approved
0.7156 Intermediate Similarity NPD5128 Approved
0.7156 Intermediate Similarity NPD4730 Approved
0.7156 Intermediate Similarity NPD4729 Approved
0.7143 Intermediate Similarity NPD5279 Phase 3
0.713 Intermediate Similarity NPD4768 Approved
0.713 Intermediate Similarity NPD4767 Approved
0.7129 Intermediate Similarity NPD6079 Approved
0.7117 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD6084 Phase 2
0.7115 Intermediate Similarity NPD6083 Phase 2
0.71 Intermediate Similarity NPD5328 Approved
0.7087 Intermediate Similarity NPD5695 Phase 3
0.7087 Intermediate Similarity NPD4629 Approved
0.7087 Intermediate Similarity NPD5210 Approved
0.7059 Intermediate Similarity NPD4202 Approved
0.7054 Intermediate Similarity NPD6053 Discontinued
0.7053 Intermediate Similarity NPD4695 Discontinued
0.7027 Intermediate Similarity NPD5135 Approved
0.7027 Intermediate Similarity NPD5248 Approved
0.7027 Intermediate Similarity NPD5250 Approved
0.7027 Intermediate Similarity NPD5247 Approved
0.7027 Intermediate Similarity NPD5251 Approved
0.7027 Intermediate Similarity NPD5169 Approved
0.7027 Intermediate Similarity NPD5249 Phase 3
0.7027 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD4634 Approved
0.7018 Intermediate Similarity NPD6274 Approved
0.6991 Remote Similarity NPD4632 Approved
0.697 Remote Similarity NPD5690 Phase 2
0.6964 Remote Similarity NPD5217 Approved
0.6964 Remote Similarity NPD5215 Approved
0.6964 Remote Similarity NPD5127 Approved
0.6964 Remote Similarity NPD5216 Approved
0.6957 Remote Similarity NPD6317 Approved
0.6939 Remote Similarity NPD3665 Phase 1
0.6939 Remote Similarity NPD4197 Approved
0.6939 Remote Similarity NPD3666 Approved
0.6939 Remote Similarity NPD3133 Approved
0.6907 Remote Similarity NPD6435 Approved
0.6897 Remote Similarity NPD6314 Approved
0.6897 Remote Similarity NPD6335 Approved
0.6897 Remote Similarity NPD6313 Approved
0.6887 Remote Similarity NPD5696 Approved
0.6869 Remote Similarity NPD5329 Approved
0.6838 Remote Similarity NPD7101 Approved
0.6838 Remote Similarity NPD7100 Approved
0.6837 Remote Similarity NPD7154 Phase 3
0.681 Remote Similarity NPD6009 Approved
0.68 Remote Similarity NPD3618 Phase 1
0.68 Remote Similarity NPD4694 Approved
0.68 Remote Similarity NPD5280 Approved
0.6783 Remote Similarity NPD5167 Approved
0.678 Remote Similarity NPD6319 Approved
0.678 Remote Similarity NPD6054 Approved
0.6768 Remote Similarity NPD4786 Approved
0.6765 Remote Similarity NPD6101 Approved
0.6765 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6762 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6742 Remote Similarity NPD7331 Phase 2
0.6742 Remote Similarity NPD3704 Approved
0.6735 Remote Similarity NPD3667 Approved
0.6735 Remote Similarity NPD4221 Approved
0.6735 Remote Similarity NPD4223 Phase 3
0.6731 Remote Similarity NPD6399 Phase 3
0.6723 Remote Similarity NPD5983 Phase 2
0.6723 Remote Similarity NPD6016 Approved
0.6723 Remote Similarity NPD6015 Approved
0.6723 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6701 Remote Similarity NPD5368 Approved
0.6696 Remote Similarity NPD5168 Approved
0.6667 Remote Similarity NPD6008 Approved
0.6667 Remote Similarity NPD5737 Approved
0.6667 Remote Similarity NPD5362 Discontinued
0.6667 Remote Similarity NPD6370 Approved
0.6667 Remote Similarity NPD5988 Approved
0.6667 Remote Similarity NPD6672 Approved
0.6639 Remote Similarity NPD6059 Approved
0.6635 Remote Similarity NPD6411 Approved
0.6633 Remote Similarity NPD5369 Approved
0.6629 Remote Similarity NPD7341 Phase 2
0.6612 Remote Similarity NPD7604 Phase 2
0.6602 Remote Similarity NPD6904 Approved
0.6602 Remote Similarity NPD6673 Approved
0.6602 Remote Similarity NPD6080 Approved
0.6591 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6583 Remote Similarity NPD6908 Approved
0.6583 Remote Similarity NPD6909 Approved
0.6581 Remote Similarity NPD6868 Approved
0.6571 Remote Similarity NPD5778 Approved
0.6571 Remote Similarity NPD5779 Approved
0.6566 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6557 Remote Similarity NPD7492 Approved
0.6538 Remote Similarity NPD5692 Phase 3
0.6535 Remote Similarity NPD5363 Approved
0.6535 Remote Similarity NPD1696 Phase 3
0.6531 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6505 Remote Similarity NPD4518 Approved
0.6504 Remote Similarity NPD6616 Approved
0.6504 Remote Similarity NPD6336 Discontinued
0.65 Remote Similarity NPD4788 Approved
0.6495 Remote Similarity NPD3617 Approved
0.6476 Remote Similarity NPD5693 Phase 1
0.6476 Remote Similarity NPD5281 Approved
0.6476 Remote Similarity NPD6050 Approved
0.6476 Remote Similarity NPD5284 Approved
0.6476 Remote Similarity NPD5694 Approved
0.6471 Remote Similarity NPD4138 Approved
0.6471 Remote Similarity NPD4688 Approved
0.6471 Remote Similarity NPD7146 Approved
0.6471 Remote Similarity NPD4690 Approved
0.6471 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6471 Remote Similarity NPD5330 Approved
0.6471 Remote Similarity NPD6684 Approved
0.6471 Remote Similarity NPD4693 Phase 3
0.6471 Remote Similarity NPD5205 Approved
0.6471 Remote Similarity NPD7521 Approved
0.6471 Remote Similarity NPD4689 Approved
0.6471 Remote Similarity NPD5786 Approved
0.6471 Remote Similarity NPD7334 Approved
0.6471 Remote Similarity NPD6409 Approved
0.646 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6452 Remote Similarity NPD7078 Approved
0.64 Remote Similarity NPD7736 Approved
0.6392 Remote Similarity NPD4756 Discovery
0.6387 Remote Similarity NPD7115 Discovery
0.6381 Remote Similarity NPD5785 Approved
0.6374 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6355 Remote Similarity NPD7748 Approved
0.6346 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6346 Remote Similarity NPD6903 Approved
0.6337 Remote Similarity NPD6110 Phase 1
0.633 Remote Similarity NPD7902 Approved
0.6321 Remote Similarity NPD7515 Phase 2
0.632 Remote Similarity NPD8293 Discontinued
0.6316 Remote Similarity NPD6412 Phase 2
0.6311 Remote Similarity NPD6098 Approved
0.6296 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6293 Remote Similarity NPD6371 Approved
0.6286 Remote Similarity NPD1695 Approved
0.6275 Remote Similarity NPD3668 Phase 3
0.627 Remote Similarity NPD6033 Approved
0.6263 Remote Similarity NPD4195 Approved
0.6262 Remote Similarity NPD5133 Approved
0.625 Remote Similarity NPD5091 Approved
0.625 Remote Similarity NPD3573 Approved
0.6238 Remote Similarity NPD4270 Approved
0.6238 Remote Similarity NPD4269 Approved
0.6226 Remote Similarity NPD4096 Approved
0.6214 Remote Similarity NPD1694 Approved
0.62 Remote Similarity NPD4819 Approved
0.62 Remote Similarity NPD7509 Discontinued
0.62 Remote Similarity NPD5790 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   73355414
ChEMBL   CHEMBL2431888
ZINC  

Physicochemical Properties

Molecular Weight:  344.20
ALogP:  0.9002
MLogP:  3.33
XLogP:  2.581
# Rotatable Bonds:  9
Polar Surface Area:  63.6
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  25

Download Data

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Biological Activities  
Similar NPs/Drugs