Natural Product: NPC477584

Natural Product ID:  NPC477584
Common Name:   (3aS)-2,2,3a,6,6,8,9-heptamethyl-4H-pyrrolo[2,3-g]quinolin-3-one
IUPAC Name:   (3aS)-2,2,3a,6,6,8,9-heptamethyl-4H-pyrrolo[2,3-g]quinolin-3-one
Synonyms:  
Molecular Formula:   C18H24N2O
Standard InCHIKey:  PFYZRZOUDJVNSM-SFHVURJKSA-N
Standard InCHI:  InChI=1S/C18H24N2O/c1-10-8-16(3,4)19-12-9-18(7)14(11(2)13(10)12)20-17(5,6)15(18)21/h8H,9H2,1-7H3/t18-/m0/s1
Canonical SMILES:  CC1=CC(C)(C)N=C2C1=C(C)C1=NC(C(=O)[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 = 6440 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 NPC477584 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
0.8537 High Similarity NPC477582
0.8434 Intermediate Similarity NPC477581
0.8434 Intermediate Similarity NPC477583
0.7391 Intermediate Similarity NPC249312
0.732 Intermediate Similarity NPC140685
0.6768 Remote Similarity NPC247220
0.6702 Remote Similarity NPC476141
0.6593 Remote Similarity NPC250632
0.6442 Remote Similarity NPC58200
0.6442 Remote Similarity NPC152718
0.6442 Remote Similarity NPC226509
0.6321 Remote Similarity NPC469958
0.6279 Remote Similarity NPC310992
0.6275 Remote Similarity NPC476449
0.6262 Remote Similarity NPC230677
0.625 Remote Similarity NPC470078
0.6238 Remote Similarity NPC477290
0.6211 Remote Similarity NPC21667
0.619 Remote Similarity NPC469662
0.6118 Remote Similarity NPC251118
0.6105 Remote Similarity NPC224072
0.6092 Remote Similarity NPC20610
0.6091 Remote Similarity NPC175585
0.6082 Remote Similarity NPC76283
0.6075 Remote Similarity NPC474563
0.6071 Remote Similarity NPC197238
0.6071 Remote Similarity NPC202118
0.6047 Remote Similarity NPC323005
0.6044 Remote Similarity NPC473171
0.604 Remote Similarity NPC314500
0.6036 Remote Similarity NPC476290
0.6024 Remote Similarity NPC127582
0.6023 Remote Similarity NPC182815
0.6023 Remote Similarity NPC139397
0.6023 Remote Similarity NPC256846
0.6023 Remote Similarity NPC138409
0.6 Remote Similarity NPC475124
0.6 Remote Similarity NPC4638
0.6 Remote Similarity NPC285371
0.5981 Remote Similarity NPC469598
0.5977 Remote Similarity NPC193770
0.5976 Remote Similarity NPC56905
0.5976 Remote Similarity NPC27610
0.5962 Remote Similarity NPC123141
0.5955 Remote Similarity NPC251929
0.5955 Remote Similarity NPC282593
0.5955 Remote Similarity NPC35734
0.5955 Remote Similarity NPC265782
0.5955 Remote Similarity NPC307176
0.5955 Remote Similarity NPC260040
0.5955 Remote Similarity NPC2634
0.5955 Remote Similarity NPC159577
0.5952 Remote Similarity NPC60565
0.5952 Remote Similarity NPC213152
0.5934 Remote Similarity NPC474796
0.5934 Remote Similarity NPC329866
0.5934 Remote Similarity NPC474797
0.5929 Remote Similarity NPC476269
0.5918 Remote Similarity NPC182106
0.5918 Remote Similarity NPC311769
0.5909 Remote Similarity NPC188292
0.5909 Remote Similarity NPC87141
0.5909 Remote Similarity NPC475800
0.5909 Remote Similarity NPC82477
0.5909 Remote Similarity NPC39157
0.5909 Remote Similarity NPC260474
0.5909 Remote Similarity NPC296697
0.5909 Remote Similarity NPC142754
0.5905 Remote Similarity NPC167419
0.5905 Remote Similarity NPC184033
0.5904 Remote Similarity NPC472304
0.5904 Remote Similarity NPC276764
0.59 Remote Similarity NPC34754
0.5893 Remote Similarity NPC328052
0.5889 Remote Similarity NPC181204
0.5889 Remote Similarity NPC115023
0.5889 Remote Similarity NPC54123
0.5882 Remote Similarity NPC288253
0.5882 Remote Similarity NPC165695
0.5862 Remote Similarity NPC187315
0.5859 Remote Similarity NPC166458
0.5856 Remote Similarity NPC140251
0.5856 Remote Similarity NPC307903
0.5854 Remote Similarity NPC49575
0.5854 Remote Similarity NPC230823
0.5854 Remote Similarity NPC55004
0.5854 Remote Similarity NPC267626
0.5849 Remote Similarity NPC234542
0.5843 Remote Similarity NPC286814
0.5833 Remote Similarity NPC311809
0.5825 Remote Similarity NPC247316
0.5824 Remote Similarity NPC251705
0.5824 Remote Similarity NPC474228
0.5824 Remote Similarity NPC470044
0.5824 Remote Similarity NPC470045
0.5824 Remote Similarity NPC303613
0.5814 Remote Similarity NPC6697
0.5814 Remote Similarity NPC212210
0.5806 Remote Similarity NPC469796
0.5806 Remote Similarity NPC469793
0.5804 Remote Similarity NPC474725
0.5795 Remote Similarity NPC220210
0.5795 Remote Similarity NPC20181
0.5794 Remote Similarity NPC473224
0.5789 Remote Similarity NPC170793
0.5789 Remote Similarity NPC7797
0.5784 Remote Similarity NPC477288
0.5784 Remote Similarity NPC474964
0.5783 Remote Similarity NPC266295
0.5783 Remote Similarity NPC30215
0.5783 Remote Similarity NPC94991
0.5778 Remote Similarity NPC214770
0.5778 Remote Similarity NPC477856
0.5773 Remote Similarity NPC268122
0.5769 Remote Similarity NPC116906
0.5769 Remote Similarity NPC280710
0.5769 Remote Similarity NPC243985
0.5769 Remote Similarity NPC476754
0.5755 Remote Similarity NPC4834
0.5747 Remote Similarity NPC268039
0.5743 Remote Similarity NPC259252
0.573 Remote Similarity NPC155198
0.5728 Remote Similarity NPC476064
0.5727 Remote Similarity NPC119329
0.5726 Remote Similarity NPC476190
0.5714 Remote Similarity NPC5701
0.5714 Remote Similarity NPC190035
0.5714 Remote Similarity NPC118423
0.5714 Remote Similarity NPC234707
0.5714 Remote Similarity NPC259261
0.5699 Remote Similarity NPC293803
0.5698 Remote Similarity NPC167256
0.5698 Remote Similarity NPC32285
0.5696 Remote Similarity NPC64866
0.5684 Remote Similarity NPC189485
0.5676 Remote Similarity NPC476328
0.567 Remote Similarity NPC4166
0.5663 Remote Similarity NPC115385
0.5652 Remote Similarity NPC180015
0.5652 Remote Similarity NPC56747
0.5652 Remote Similarity NPC109576
0.5652 Remote Similarity NPC130016
0.5652 Remote Similarity NPC474488
0.5647 Remote Similarity NPC25853
0.5645 Remote Similarity NPC471586
0.5638 Remote Similarity NPC69408
0.5638 Remote Similarity NPC110725
0.5636 Remote Similarity NPC474583
0.5631 Remote Similarity NPC473056
0.5625 Remote Similarity NPC27817
0.5618 Remote Similarity NPC475523
0.5612 Remote Similarity NPC311092
0.5612 Remote Similarity NPC283277
0.5612 Remote Similarity NPC471868
0.5612 Remote Similarity NPC39966
0.561 Remote Similarity NPC200258
0.5607 Remote Similarity NPC241426
0.5607 Remote Similarity NPC240650
0.5604 Remote Similarity NPC40574
0.5604 Remote Similarity NPC246722
0.5604 Remote Similarity NPC151045

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477584 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
0.64 Remote Similarity NPD5769 Clinical (unspecified phase)
0.6383 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6111 Remote Similarity NPD4687 Approved
0.6111 Remote Similarity NPD5733 Approved
0.6111 Remote Similarity NPD4058 Approved
0.6095 Remote Similarity NPD6404 Discontinued
0.6092 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6067 Remote Similarity NPD5276 Approved
0.6023 Remote Similarity NPD4137 Phase 3
0.5955 Remote Similarity NPD4747 Approved
0.5955 Remote Similarity NPD4691 Approved
0.5872 Remote Similarity NPD7812 Clinical (unspecified phase)
0.5851 Remote Similarity NPD1402 Approved
0.5843 Remote Similarity NPD15 Approved
0.5843 Remote Similarity NPD791 Approved
0.5806 Remote Similarity NPD1346 Approved
0.5784 Remote Similarity NPD790 Approved
0.5778 Remote Similarity NPD6939 Phase 2
0.5778 Remote Similarity NPD6938 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   86302286
ChEMBL   CHEMBL3235604
ZINC  

Physicochemical Properties

Molecular Weight:  284.19
ALogP:  2.653
MLogP:  3.11
XLogP:  1.958
# Rotatable Bonds:  7
Polar Surface Area:  41.79
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  21

Download Data

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