Natural Product: NPC477583

Natural Product ID:  NPC477583
Common Name:   (8aR)-2,2,4-trimethyl-6,8a-di(propan-2-yl)-8,9-dihydrocyclopenta[g]quinolin-7-one
IUPAC Name:   (8aR)-2,2,4-trimethyl-6,8a-di(propan-2-yl)-8,9-dihydrocyclopenta[g]quinolin-7-one
Synonyms:  
Molecular Formula:   C21H29NO
Standard InCHIKey:  ODJKLTMZWLSOQR-OAQYLSRUSA-N
Standard InCHI:  InChI=1S/C21H29NO/c1-12(2)19-16-8-15-14(5)9-20(6,7)22-17(15)10-21(16,13(3)4)11-18(19)23/h8-9,12-13H,10-11H2,1-7H3/t21-/m1/s1
Canonical SMILES:  CC1=CC(C)(C)N=C2C1=CC1=C(C(C)C)C(=O)C[C@]1(C2)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
NPO2136 Nigella glandulifera Species Ranunculaceae Eukaryota Seeds PMID[24593120]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 = 16850 nM 24593120

  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 NPC477583 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
0.9868 High Similarity NPC477582
0.974 High Similarity NPC477581
0.8434 Intermediate Similarity NPC477584
0.7865 Intermediate Similarity NPC249312
0.7059 Intermediate Similarity NPC473171
0.6962 Remote Similarity NPC165695
0.6951 Remote Similarity NPC310992
0.6905 Remote Similarity NPC181204
0.6883 Remote Similarity NPC266295
0.6883 Remote Similarity NPC94991
0.6867 Remote Similarity NPC256846
0.6867 Remote Similarity NPC139397
0.6854 Remote Similarity NPC250632
0.6837 Remote Similarity NPC247220
0.6795 Remote Similarity NPC259261
0.679 Remote Similarity NPC251118
0.6786 Remote Similarity NPC307176
0.6786 Remote Similarity NPC260040
0.6786 Remote Similarity NPC282593
0.6786 Remote Similarity NPC159577
0.6786 Remote Similarity NPC265782
0.6786 Remote Similarity NPC251929
0.6786 Remote Similarity NPC35734
0.6786 Remote Similarity NPC2634
0.6744 Remote Similarity NPC474797
0.6744 Remote Similarity NPC474796
0.6744 Remote Similarity NPC329866
0.6709 Remote Similarity NPC25853
0.6709 Remote Similarity NPC127582
0.6706 Remote Similarity NPC470078
0.6706 Remote Similarity NPC115023
0.6706 Remote Similarity NPC54123
0.67 Remote Similarity NPC140685
0.6667 Remote Similarity NPC27610
0.6667 Remote Similarity NPC285371
0.6667 Remote Similarity NPC226509
0.6667 Remote Similarity NPC475124
0.6667 Remote Similarity NPC56905
0.6667 Remote Similarity NPC212210
0.6628 Remote Similarity NPC474228
0.6628 Remote Similarity NPC303613
0.6628 Remote Similarity NPC251705
0.6628 Remote Similarity NPC470044
0.6628 Remote Similarity NPC470045
0.6625 Remote Similarity NPC213152
0.6625 Remote Similarity NPC97322
0.6591 Remote Similarity NPC469796
0.6591 Remote Similarity NPC469793
0.6582 Remote Similarity NPC276764
0.6582 Remote Similarity NPC472304
0.6556 Remote Similarity NPC170793
0.6548 Remote Similarity NPC20610
0.6548 Remote Similarity NPC260474
0.6548 Remote Similarity NPC87141
0.6548 Remote Similarity NPC188292
0.6543 Remote Similarity NPC167256
0.6543 Remote Similarity NPC32285
0.6538 Remote Similarity NPC267626
0.6538 Remote Similarity NPC49575
0.6538 Remote Similarity NPC55004
0.6538 Remote Similarity NPC115385
0.6538 Remote Similarity NPC230823
0.6512 Remote Similarity NPC5701
0.6512 Remote Similarity NPC234707
0.6506 Remote Similarity NPC323005
0.6505 Remote Similarity NPC152718
0.6489 Remote Similarity NPC76283
0.6477 Remote Similarity NPC293803
0.6471 Remote Similarity NPC182815
0.6463 Remote Similarity NPC6697
0.6463 Remote Similarity NPC4638
0.6463 Remote Similarity NPC469662
0.6463 Remote Similarity NPC473902
0.6456 Remote Similarity NPC30215
0.6447 Remote Similarity NPC268564
0.6429 Remote Similarity NPC475523
0.641 Remote Similarity NPC20603
0.6404 Remote Similarity NPC69408
0.6395 Remote Similarity NPC246722
0.6395 Remote Similarity NPC151045
0.6381 Remote Similarity NPC469958
0.6375 Remote Similarity NPC143834
0.6364 Remote Similarity NPC255021
0.6364 Remote Similarity NPC309852
0.6353 Remote Similarity NPC155198
0.6341 Remote Similarity NPC472306
0.6341 Remote Similarity NPC197238
0.6341 Remote Similarity NPC288253
0.6341 Remote Similarity NPC202118
0.6322 Remote Similarity NPC305501
0.6322 Remote Similarity NPC190035
0.6321 Remote Similarity NPC230677
0.6316 Remote Similarity NPC311769
0.6316 Remote Similarity NPC182106
0.6277 Remote Similarity NPC21667
0.6264 Remote Similarity NPC189485
0.625 Remote Similarity NPC170799
0.625 Remote Similarity NPC180015
0.625 Remote Similarity NPC56747
0.625 Remote Similarity NPC130016
0.625 Remote Similarity NPC109576
0.625 Remote Similarity NPC308108
0.6239 Remote Similarity NPC476290
0.6235 Remote Similarity NPC193770
0.6234 Remote Similarity NPC474141
0.6234 Remote Similarity NPC45283
0.622 Remote Similarity NPC60565
0.622 Remote Similarity NPC475795
0.6211 Remote Similarity NPC87552
0.6207 Remote Similarity NPC214770
0.6207 Remote Similarity NPC477856
0.6196 Remote Similarity NPC90965
0.6196 Remote Similarity NPC27817
0.619 Remote Similarity NPC470329
0.619 Remote Similarity NPC58200
0.619 Remote Similarity NPC469598
0.6173 Remote Similarity NPC96551
0.6173 Remote Similarity NPC285594
0.617 Remote Similarity NPC472867
0.617 Remote Similarity NPC469804
0.617 Remote Similarity NPC469806
0.617 Remote Similarity NPC469799
0.617 Remote Similarity NPC268122
0.617 Remote Similarity NPC469805
0.6163 Remote Similarity NPC39157
0.6163 Remote Similarity NPC142754
0.6163 Remote Similarity NPC82477
0.6163 Remote Similarity NPC296697
0.6154 Remote Similarity NPC283087
0.6147 Remote Similarity NPC175585
0.6139 Remote Similarity NPC476754
0.6139 Remote Similarity NPC477290
0.6136 Remote Similarity NPC225467
0.6136 Remote Similarity NPC223187
0.6136 Remote Similarity NPC474562
0.6129 Remote Similarity NPC469798
0.6129 Remote Similarity NPC469797
0.6129 Remote Similarity NPC474509
0.6126 Remote Similarity NPC476269
0.6122 Remote Similarity NPC259252
0.6118 Remote Similarity NPC92327
0.6118 Remote Similarity NPC176171
0.6118 Remote Similarity NPC187315
0.6111 Remote Similarity NPC65650
0.6111 Remote Similarity NPC476346
0.6111 Remote Similarity NPC255650
0.6105 Remote Similarity NPC474790
0.6105 Remote Similarity NPC474976
0.6105 Remote Similarity NPC118423
0.6105 Remote Similarity NPC279639
0.6105 Remote Similarity NPC3856
0.6092 Remote Similarity NPC286814
0.6087 Remote Similarity NPC469996
0.6082 Remote Similarity NPC476141
0.6071 Remote Similarity NPC150162
0.6064 Remote Similarity NPC4166
0.6064 Remote Similarity NPC477372
0.6064 Remote Similarity NPC121984
0.6053 Remote Similarity NPC32351
0.6049 Remote Similarity NPC311852
0.6047 Remote Similarity NPC20181
0.6047 Remote Similarity NPC176107
0.6047 Remote Similarity NPC220210
0.6047 Remote Similarity NPC290350
0.6047 Remote Similarity NPC4370
0.6044 Remote Similarity NPC180886
0.6044 Remote Similarity NPC1254
0.6044 Remote Similarity NPC110725
0.604 Remote Similarity NPC247316
0.6026 Remote Similarity NPC37644
0.6026 Remote Similarity NPC296311
0.6023 Remote Similarity NPC40574
0.6022 Remote Similarity NPC471597
0.602 Remote Similarity NPC163016
0.602 Remote Similarity NPC136548
0.602 Remote Similarity NPC75315
0.6019 Remote Similarity NPC476449
0.6 Remote Similarity NPC473733
0.6 Remote Similarity NPC474964
0.6 Remote Similarity NPC320514
0.6 Remote Similarity NPC193347
0.6 Remote Similarity NPC311092
0.6 Remote Similarity NPC268039
0.6 Remote Similarity NPC3511
0.6 Remote Similarity NPC477288
0.6 Remote Similarity NPC472239
0.6 Remote Similarity NPC142253
0.5981 Remote Similarity NPC474563
0.5978 Remote Similarity NPC472300
0.5977 Remote Similarity NPC469688
0.5977 Remote Similarity NPC469679
0.5974 Remote Similarity NPC64866
0.5962 Remote Similarity NPC184033
0.596 Remote Similarity NPC318578
0.5957 Remote Similarity NPC287063
0.5955 Remote Similarity NPC304983
0.5955 Remote Similarity NPC133253
0.5946 Remote Similarity NPC328052
0.5941 Remote Similarity NPC314500
0.5941 Remote Similarity NPC476064

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477583 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
0.7 Intermediate Similarity NPD3527 Clinical (unspecified phase)
0.6941 Remote Similarity NPD4687 Approved
0.6941 Remote Similarity NPD5733 Approved
0.6941 Remote Similarity NPD4058 Approved
0.6905 Remote Similarity NPD5276 Approved
0.6867 Remote Similarity NPD4137 Phase 3
0.68 Remote Similarity NPD6404 Discontinued
0.6786 Remote Similarity NPD4691 Approved
0.6786 Remote Similarity NPD4747 Approved
0.6548 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6465 Remote Similarity NPD5769 Clinical (unspecified phase)
0.625 Remote Similarity NPD287 Approved
0.6207 Remote Similarity NPD6939 Phase 2
0.6207 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6162 Remote Similarity NPD4096 Approved
0.6082 Remote Similarity NPD4694 Approved
0.6082 Remote Similarity NPD5280 Approved
0.6064 Remote Similarity NPD8028 Phase 2
0.6 Remote Similarity NPD4223 Phase 3
0.6 Remote Similarity NPD4221 Approved
0.5926 Remote Similarity NPD7812 Clinical (unspecified phase)
0.5918 Remote Similarity NPD5279 Phase 3
0.5876 Remote Similarity NPD3665 Phase 1
0.5876 Remote Similarity NPD3133 Approved
0.5876 Remote Similarity NPD4197 Approved
0.5876 Remote Similarity NPD3666 Approved
0.5842 Remote Similarity NPD5692 Phase 3
0.5842 Remote Similarity NPD5207 Approved
0.5816 Remote Similarity NPD5329 Approved
0.58 Remote Similarity NPD4518 Approved
0.5784 Remote Similarity NPD5284 Approved
0.5784 Remote Similarity NPD5281 Approved
0.5784 Remote Similarity NPD5694 Approved
0.5784 Remote Similarity NPD6050 Approved
0.5758 Remote Similarity NPD7146 Approved
0.5758 Remote Similarity NPD4693 Phase 3
0.5758 Remote Similarity NPD4690 Approved
0.5758 Remote Similarity NPD4689 Approved
0.5758 Remote Similarity NPD6409 Approved
0.5758 Remote Similarity NPD4688 Approved
0.5758 Remote Similarity NPD7521 Approved
0.5758 Remote Similarity NPD4519 Discontinued
0.5758 Remote Similarity NPD5690 Phase 2
0.5758 Remote Similarity NPD4623 Approved
0.5758 Remote Similarity NPD5205 Approved
0.5758 Remote Similarity NPD4138 Approved
0.5758 Remote Similarity NPD7334 Approved
0.5758 Remote Similarity NPD5330 Approved
0.5758 Remote Similarity NPD3618 Phase 1
0.5758 Remote Similarity NPD6684 Approved
0.5745 Remote Similarity NPD3617 Approved
0.573 Remote Similarity NPD791 Approved
0.573 Remote Similarity NPD15 Approved
0.5699 Remote Similarity NPD1346 Approved
0.5691 Remote Similarity NPD6330 Clinical (unspecified phase)
0.5686 Remote Similarity NPD4001 Clinical (unspecified phase)
0.5673 Remote Similarity NPD5707 Approved
0.567 Remote Similarity NPD3667 Approved
0.5644 Remote Similarity NPD4722 Approved
0.5644 Remote Similarity NPD6672 Approved
0.5644 Remote Similarity NPD4723 Approved
0.5644 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5644 Remote Similarity NPD6903 Approved
0.5644 Remote Similarity NPD5737 Approved
0.5644 Remote Similarity NPD5208 Approved
0.5625 Remote Similarity NPD4695 Discontinued
0.56 Remote Similarity NPD3574 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   90670767
ChEMBL   CHEMBL3235603
ZINC  

Physicochemical Properties

Molecular Weight:  311.22
ALogP:  2.3333
MLogP:  3.55
XLogP:  3.749
# Rotatable Bonds:  9
Polar Surface Area:  29.43
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  23

Download Data

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Similar NPs/Drugs