Natural Product: NPC171850

Natural Product ID:  NPC171850
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C8H13NO2
Standard InCHIKey:  MEGPURSNXMUDAE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3
Canonical SMILES:  CN1C2CC3CC1C(C2O)O3
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
NPO24850 Datura metel Species Solanaceae Eukaryota TM-MC*
NPO6495 Datura stramonium Species Solanaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 35481.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 89.1 nM PubChem BioAssay data set

  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 NPC171850 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
0.8 Intermediate Similarity NPC115800
0.8 Intermediate Similarity NPC163538
0.7971 Intermediate Similarity NPC34291
0.7971 Intermediate Similarity NPC126664
0.791 Intermediate Similarity NPC163134
0.791 Intermediate Similarity NPC471419
0.7826 Intermediate Similarity NPC59221
0.7794 Intermediate Similarity NPC233034
0.7714 Intermediate Similarity NPC254617
0.7714 Intermediate Similarity NPC306763
0.7714 Intermediate Similarity NPC74555
0.7714 Intermediate Similarity NPC266242
0.7681 Intermediate Similarity NPC12514
0.7681 Intermediate Similarity NPC294883
0.7619 Intermediate Similarity NPC277072
0.7619 Intermediate Similarity NPC178263
0.7606 Intermediate Similarity NPC475715
0.7606 Intermediate Similarity NPC475127
0.7606 Intermediate Similarity NPC473419
0.7576 Intermediate Similarity NPC170172
0.7571 Intermediate Similarity NPC141156
0.7571 Intermediate Similarity NPC184150
0.7465 Intermediate Similarity NPC474469
0.7403 Intermediate Similarity NPC150557
0.7313 Intermediate Similarity NPC233364
0.7313 Intermediate Similarity NPC471421
0.726 Intermediate Similarity NPC473710
0.726 Intermediate Similarity NPC475694
0.725 Intermediate Similarity NPC165119
0.7231 Intermediate Similarity NPC471442
0.7231 Intermediate Similarity NPC471423
0.7215 Intermediate Similarity NPC471420
0.7183 Intermediate Similarity NPC69798
0.7183 Intermediate Similarity NPC286851
0.7183 Intermediate Similarity NPC303798
0.7183 Intermediate Similarity NPC77191
0.7183 Intermediate Similarity NPC101746
0.7183 Intermediate Similarity NPC473952
0.7183 Intermediate Similarity NPC116377
0.7162 Intermediate Similarity NPC255535
0.7162 Intermediate Similarity NPC285014
0.7162 Intermediate Similarity NPC299603
0.7162 Intermediate Similarity NPC137554
0.7162 Intermediate Similarity NPC28959
0.7123 Intermediate Similarity NPC268922
0.7089 Intermediate Similarity NPC83248
0.7089 Intermediate Similarity NPC100204
0.7042 Intermediate Similarity NPC142290
0.7042 Intermediate Similarity NPC471892
0.7042 Intermediate Similarity NPC198341
0.7042 Intermediate Similarity NPC471780
0.7042 Intermediate Similarity NPC474928
0.7042 Intermediate Similarity NPC223386
0.7042 Intermediate Similarity NPC75435
0.7015 Intermediate Similarity NPC293551
0.7015 Intermediate Similarity NPC471443
0.7015 Intermediate Similarity NPC471605
0.6986 Remote Similarity NPC471418
0.697 Remote Similarity NPC275727
0.6933 Remote Similarity NPC476696
0.6933 Remote Similarity NPC476695
0.6933 Remote Similarity NPC476694
0.6905 Remote Similarity NPC306838
0.6857 Remote Similarity NPC474014
0.6857 Remote Similarity NPC57846
0.6857 Remote Similarity NPC30126
0.6842 Remote Similarity NPC474468
0.6812 Remote Similarity NPC319991
0.6761 Remote Similarity NPC17455
0.6761 Remote Similarity NPC306462
0.6761 Remote Similarity NPC2432
0.6761 Remote Similarity NPC22774
0.6761 Remote Similarity NPC218150
0.6761 Remote Similarity NPC150680
0.6761 Remote Similarity NPC69669
0.6707 Remote Similarity NPC271772
0.6707 Remote Similarity NPC36927
0.6625 Remote Similarity NPC233108
0.662 Remote Similarity NPC8087
0.662 Remote Similarity NPC62507
0.6593 Remote Similarity NPC313821
0.6579 Remote Similarity NPC327753
0.6579 Remote Similarity NPC223174
0.6579 Remote Similarity NPC327486
0.6571 Remote Similarity NPC76726
0.6571 Remote Similarity NPC143809
0.6571 Remote Similarity NPC193593
0.6571 Remote Similarity NPC290106
0.6522 Remote Similarity NPC311668
0.6522 Remote Similarity NPC65832
0.6522 Remote Similarity NPC10262
0.6486 Remote Similarity NPC315980
0.6463 Remote Similarity NPC70574
0.6437 Remote Similarity NPC52533
0.6429 Remote Similarity NPC204709
0.6341 Remote Similarity NPC98750
0.622 Remote Similarity NPC314968
0.622 Remote Similarity NPC314772
0.6184 Remote Similarity NPC322801
0.6184 Remote Similarity NPC291650
0.6184 Remote Similarity NPC129100
0.6133 Remote Similarity NPC472609
0.6125 Remote Similarity NPC315806
0.6087 Remote Similarity NPC272396
0.6056 Remote Similarity NPC8979
0.6023 Remote Similarity NPC469363
0.5952 Remote Similarity NPC316807
0.5921 Remote Similarity NPC160661
0.5918 Remote Similarity NPC314387
0.5909 Remote Similarity NPC476523
0.5904 Remote Similarity NPC329077
0.5867 Remote Similarity NPC145627
0.5811 Remote Similarity NPC328786
0.5811 Remote Similarity NPC474627
0.5811 Remote Similarity NPC201338
0.5802 Remote Similarity NPC29326
0.5783 Remote Similarity NPC3094
0.5775 Remote Similarity NPC471917
0.5745 Remote Similarity NPC469998
0.5743 Remote Similarity NPC471844
0.5732 Remote Similarity NPC126186
0.5696 Remote Similarity NPC316445
0.5682 Remote Similarity NPC93630
0.5679 Remote Similarity NPC306973
0.5652 Remote Similarity NPC292345
0.5652 Remote Similarity NPC470284
0.5634 Remote Similarity NPC270041
0.5612 Remote Similarity NPC315170

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC171850 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
0.7971 Intermediate Similarity NPD9444 Discontinued
0.7971 Intermediate Similarity NPD9443 Clinical (unspecified phase)
0.7794 Intermediate Similarity NPD9440 Discontinued
0.7692 Intermediate Similarity NPD883 Phase 2
0.7692 Intermediate Similarity NPD882 Phase 2
0.7612 Intermediate Similarity NPD393 Approved
0.7463 Intermediate Similarity NPD9455 Approved
0.6806 Remote Similarity NPD1457 Discontinued
0.6761 Remote Similarity NPD9027 Phase 3
0.6761 Remote Similarity NPD9026 Phase 2
0.6761 Remote Similarity NPD9029 Phase 3
0.6761 Remote Similarity NPD9028 Phase 2
0.6593 Remote Similarity NPD3189 Approved
0.6593 Remote Similarity NPD3191 Approved
0.6593 Remote Similarity NPD3190 Approved
0.6579 Remote Similarity NPD9445 Approved
0.65 Remote Similarity NPD372 Clinical (unspecified phase)
0.641 Remote Similarity NPD6704 Discontinued
0.622 Remote Similarity NPD9434 Approved
0.622 Remote Similarity NPD9435 Approved
0.6184 Remote Similarity NPD9031 Approved
0.6184 Remote Similarity NPD9030 Approved
0.6184 Remote Similarity NPD9032 Approved
0.6184 Remote Similarity NPD9033 Approved
0.6125 Remote Similarity NPD9653 Clinical (unspecified phase)
0.6092 Remote Similarity NPD9401 Discovery
0.6027 Remote Similarity NPD9240 Approved
0.6027 Remote Similarity NPD9239 Approved
0.5949 Remote Similarity NPD2694 Approved
0.5949 Remote Similarity NPD2696 Approved
0.5949 Remote Similarity NPD2697 Approved
0.5949 Remote Similarity NPD2695 Approved
0.5921 Remote Similarity NPD4272 Discontinued
0.5918 Remote Similarity NPD3185 Approved
0.5918 Remote Similarity NPD3184 Approved
0.5918 Remote Similarity NPD3183 Approved
0.5918 Remote Similarity NPD3182 Approved
0.5783 Remote Similarity NPD9407 Approved
0.5781 Remote Similarity NPD8957 Approved
0.5747 Remote Similarity NPD2691 Clinical (unspecified phase)
0.5732 Remote Similarity NPD9034 Approved
0.5732 Remote Similarity NPD67 Phase 2
0.5652 Remote Similarity NPD618 Clinical (unspecified phase)
0.5644 Remote Similarity NPD2700 Approved
0.5616 Remote Similarity NPD2267 Suspended

Structure

External Identifiers

PubChem CID   261184
ChEMBL   CHEMBL1394721
ZINC  

Physicochemical Properties

Molecular Weight:  155.09
ALogP:  -1.3269
MLogP:  2.01
XLogP:  -0.565
# Rotatable Bonds:  2
Polar Surface Area:  32.7
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  11

Download Data

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