Natural Product: NPC306973

Natural Product ID:  NPC306973
Common Name:   (-)-Spectaline
IUPAC Name:   14-[(2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]tetradecan-2-one
Synonyms:   (-)-Spectaline
Molecular Formula:   C20H39NO2
Standard InCHIKey:  SMOKZFNZPZHGMX-HSALFYBXSA-N
Standard InCHI:  InChI=1S/C20H39NO2/c1-17(22)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(23)18(2)21-19/h18-21,23H,3-16H2,1-2H3/t18-,19+,20-/m1/s1
Canonical SMILES:  CC(=O)CCCCCCCCCCCC[C@H]1CC[C@H]([C@H](N1)C)O
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
NPO32445 cassia spectabilis Species Fabaceae Eukaryota green fruits PMID[18047293]
NPO32445 cassia spectabilis Species Fabaceae Eukaryota flowers and green fruits PMID[15165164]
NPO12560 Cassia leptophylla Species Fabaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 75 % 18047293
NPT2 Others Unspecified Inhibition = 50 % 18047293
NPT324 Individual Protein Cyclooxygenase-1 Ovis aries Inhibition = 40 % 18047293
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IC12 = 125 ug/ml 15165164
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IC12 = 16 ug/ml 15165164
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IC12 = 17 ug/ml 15165164

  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 NPC306973 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
0.8592 High Similarity NPC208657
0.7808 Intermediate Similarity NPC476695
0.7808 Intermediate Similarity NPC476696
0.7808 Intermediate Similarity NPC476694
0.7534 Intermediate Similarity NPC268922
0.7403 Intermediate Similarity NPC477002
0.7397 Intermediate Similarity NPC107224
0.7397 Intermediate Similarity NPC471418
0.7123 Intermediate Similarity NPC303798
0.7123 Intermediate Similarity NPC286851
0.7121 Intermediate Similarity NPC474322
0.7121 Intermediate Similarity NPC123814
0.7101 Intermediate Similarity NPC204709
0.7 Intermediate Similarity NPC268927
0.7 Intermediate Similarity NPC290106
0.7 Intermediate Similarity NPC193593
0.7 Intermediate Similarity NPC233364
0.7 Intermediate Similarity NPC76726
0.7 Intermediate Similarity NPC143809
0.7 Intermediate Similarity NPC64250
0.7 Intermediate Similarity NPC276928
0.7 Intermediate Similarity NPC471421
0.6986 Remote Similarity NPC471780
0.6986 Remote Similarity NPC142290
0.6986 Remote Similarity NPC75435
0.6986 Remote Similarity NPC471892
0.6986 Remote Similarity NPC198341
0.6986 Remote Similarity NPC223386
0.6813 Remote Similarity NPC174117
0.6795 Remote Similarity NPC185084
0.6769 Remote Similarity NPC121062
0.6769 Remote Similarity NPC96966
0.6769 Remote Similarity NPC29222
0.6757 Remote Similarity NPC472609
0.6714 Remote Similarity NPC8979
0.6712 Remote Similarity NPC69669
0.6712 Remote Similarity NPC150680
0.6712 Remote Similarity NPC218150
0.6712 Remote Similarity NPC2432
0.6712 Remote Similarity NPC22774
0.6712 Remote Similarity NPC306462
0.6628 Remote Similarity NPC125253
0.6628 Remote Similarity NPC192025
0.6628 Remote Similarity NPC253975
0.6622 Remote Similarity NPC163134
0.6622 Remote Similarity NPC471419
0.6582 Remote Similarity NPC474468
0.6548 Remote Similarity NPC219340
0.6538 Remote Similarity NPC473710
0.6538 Remote Similarity NPC475694
0.6506 Remote Similarity NPC473971
0.6506 Remote Similarity NPC475363
0.6506 Remote Similarity NPC473972
0.65 Remote Similarity NPC26932
0.6479 Remote Similarity NPC278209
0.6456 Remote Similarity NPC255535
0.6456 Remote Similarity NPC137554
0.6456 Remote Similarity NPC285014
0.6456 Remote Similarity NPC28959
0.6456 Remote Similarity NPC299603
0.6447 Remote Similarity NPC315980
0.6438 Remote Similarity NPC319131
0.6324 Remote Similarity NPC50457
0.6316 Remote Similarity NPC474928
0.6316 Remote Similarity NPC233034
0.6308 Remote Similarity NPC469781
0.6286 Remote Similarity NPC277072
0.6286 Remote Similarity NPC270041
0.6286 Remote Similarity NPC178263
0.6267 Remote Similarity NPC17455
0.625 Remote Similarity NPC220111
0.625 Remote Similarity NPC471605
0.625 Remote Similarity NPC471443
0.6234 Remote Similarity NPC326651
0.6234 Remote Similarity NPC325117
0.6234 Remote Similarity NPC322319
0.6222 Remote Similarity NPC168017
0.6216 Remote Similarity NPC68974
0.6196 Remote Similarity NPC312637
0.618 Remote Similarity NPC83839
0.6154 Remote Similarity NPC196359
0.6154 Remote Similarity NPC78312
0.6154 Remote Similarity NPC135539
0.6154 Remote Similarity NPC221764
0.6133 Remote Similarity NPC474014
0.6133 Remote Similarity NPC57846
0.6133 Remote Similarity NPC30126
0.6092 Remote Similarity NPC271772
0.6092 Remote Similarity NPC36927
0.6087 Remote Similarity NPC178632
0.6081 Remote Similarity NPC476537
0.6081 Remote Similarity NPC170172
0.6081 Remote Similarity NPC216415
0.6076 Remote Similarity NPC126664
0.6076 Remote Similarity NPC34291
0.6067 Remote Similarity NPC277918
0.6056 Remote Similarity NPC272396
0.6053 Remote Similarity NPC470665
0.6026 Remote Similarity NPC473952
0.6026 Remote Similarity NPC101746
0.6026 Remote Similarity NPC116377
0.6026 Remote Similarity NPC77191
0.6026 Remote Similarity NPC69798
0.6 Remote Similarity NPC469363
0.6 Remote Similarity NPC248956
0.5972 Remote Similarity NPC471423
0.5972 Remote Similarity NPC471442
0.5955 Remote Similarity NPC320936
0.5949 Remote Similarity NPC113224
0.5946 Remote Similarity NPC176164
0.5946 Remote Similarity NPC168308
0.5946 Remote Similarity NPC302569
0.5946 Remote Similarity NPC189301
0.5941 Remote Similarity NPC475239
0.5938 Remote Similarity NPC471635
0.5938 Remote Similarity NPC25033
0.5938 Remote Similarity NPC119225
0.5938 Remote Similarity NPC470382
0.5938 Remote Similarity NPC476261
0.593 Remote Similarity NPC98750
0.5921 Remote Similarity NPC8087
0.5921 Remote Similarity NPC62507
0.5882 Remote Similarity NPC324004
0.5882 Remote Similarity NPC328497
0.5867 Remote Similarity NPC319991
0.5867 Remote Similarity NPC254541
0.5862 Remote Similarity NPC70574
0.5854 Remote Similarity NPC170963
0.5854 Remote Similarity NPC114640
0.5854 Remote Similarity NPC33267
0.5854 Remote Similarity NPC324165
0.5854 Remote Similarity NPC169976
0.5854 Remote Similarity NPC126366
0.5833 Remote Similarity NPC78562
0.5833 Remote Similarity NPC473588
0.5814 Remote Similarity NPC316242
0.5811 Remote Similarity NPC10262
0.5811 Remote Similarity NPC65832
0.5811 Remote Similarity NPC311668
0.5806 Remote Similarity NPC322966
0.5802 Remote Similarity NPC473419
0.5802 Remote Similarity NPC23721
0.5802 Remote Similarity NPC475127
0.5802 Remote Similarity NPC475715
0.5797 Remote Similarity NPC106872
0.5795 Remote Similarity NPC471420
0.5795 Remote Similarity NPC209232
0.5784 Remote Similarity NPC477000
0.5784 Remote Similarity NPC477001
0.5778 Remote Similarity NPC124359
0.5761 Remote Similarity NPC306838
0.575 Remote Similarity NPC59221
0.5747 Remote Similarity NPC315131
0.5747 Remote Similarity NPC478017
0.5747 Remote Similarity NPC315535
0.5733 Remote Similarity NPC302003
0.5733 Remote Similarity NPC245346
0.5733 Remote Similarity NPC11433
0.5714 Remote Similarity NPC47076
0.5714 Remote Similarity NPC316231
0.5714 Remote Similarity NPC112890
0.5714 Remote Similarity NPC134504
0.5714 Remote Similarity NPC473994
0.5714 Remote Similarity NPC324825
0.5714 Remote Similarity NPC302188
0.5696 Remote Similarity NPC278881
0.5694 Remote Similarity NPC471607
0.5679 Remote Similarity NPC306763
0.5679 Remote Similarity NPC266242
0.5679 Remote Similarity NPC254617
0.5679 Remote Similarity NPC171850
0.5679 Remote Similarity NPC474469
0.5679 Remote Similarity NPC74555
0.5673 Remote Similarity NPC244982
0.5673 Remote Similarity NPC476756
0.5672 Remote Similarity NPC76051
0.5667 Remote Similarity NPC165119
0.5658 Remote Similarity NPC320598
0.5657 Remote Similarity NPC472736
0.5647 Remote Similarity NPC474467
0.5647 Remote Similarity NPC470993
0.5647 Remote Similarity NPC470992
0.5641 Remote Similarity NPC145627
0.5641 Remote Similarity NPC47333
0.5634 Remote Similarity NPC90904
0.5631 Remote Similarity NPC128303
0.561 Remote Similarity NPC15864
0.5603 Remote Similarity NPC96010
0.5603 Remote Similarity NPC317654

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC306973 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
0.7121 Intermediate Similarity NPD3215 Phase 1
0.7077 Intermediate Similarity NPD3214 Discontinued
0.6712 Remote Similarity NPD9028 Phase 2
0.6712 Remote Similarity NPD9029 Phase 3
0.6712 Remote Similarity NPD9027 Phase 3
0.6712 Remote Similarity NPD9026 Phase 2
0.6375 Remote Similarity NPD6944 Clinical (unspecified phase)
0.6351 Remote Similarity NPD393 Approved
0.6316 Remote Similarity NPD9440 Discontinued
0.631 Remote Similarity NPD617 Approved
0.6304 Remote Similarity NPD6699 Clinical (unspecified phase)
0.6234 Remote Similarity NPD9442 Clinical (unspecified phase)
0.6216 Remote Similarity NPD9455 Approved
0.6207 Remote Similarity NPD882 Phase 2
0.6207 Remote Similarity NPD883 Phase 2
0.6154 Remote Similarity NPD8868 Approved
0.6125 Remote Similarity NPD2694 Approved
0.6125 Remote Similarity NPD2695 Approved
0.6125 Remote Similarity NPD2696 Approved
0.6125 Remote Similarity NPD2697 Approved
0.6076 Remote Similarity NPD9451 Clinical (unspecified phase)
0.6076 Remote Similarity NPD9443 Clinical (unspecified phase)
0.6053 Remote Similarity NPD9676 Phase 3
0.6044 Remote Similarity NPD621 Discontinued
0.6 Remote Similarity NPD9240 Approved
0.6 Remote Similarity NPD9239 Approved
0.5979 Remote Similarity NPD3714 Approved
0.5979 Remote Similarity NPD3713 Approved
0.5979 Remote Similarity NPD3715 Approved
0.5976 Remote Similarity NPD6704 Discontinued
0.5942 Remote Similarity NPD9016 Clinical (unspecified phase)
0.5934 Remote Similarity NPD3176 Clinical (unspecified phase)
0.5921 Remote Similarity NPD9022 Phase 2
0.5921 Remote Similarity NPD9024 Phase 2
0.5905 Remote Similarity NPD2690 Discontinued
0.5904 Remote Similarity NPD9217 Clinical (unspecified phase)
0.5904 Remote Similarity NPD355 Phase 2
0.589 Remote Similarity NPD6706 Discontinued
0.5882 Remote Similarity NPD399 Approved
0.5882 Remote Similarity NPD400 Approved
0.5882 Remote Similarity NPD398 Approved
0.5851 Remote Similarity NPD2682 Approved
0.5851 Remote Similarity NPD4780 Clinical (unspecified phase)
0.5811 Remote Similarity NPD6439 Phase 3
0.581 Remote Similarity NPD8087 Discontinued
0.5773 Remote Similarity NPD7841 Clinical (unspecified phase)
0.5766 Remote Similarity NPD8347 Approved
0.5766 Remote Similarity NPD8345 Approved
0.5766 Remote Similarity NPD8346 Approved
0.5747 Remote Similarity NPD7917 Clinical (unspecified phase)
0.5747 Remote Similarity NPD7918 Clinical (unspecified phase)
0.5733 Remote Similarity NPD8865 Approved
0.5728 Remote Similarity NPD6920 Discontinued
0.5714 Remote Similarity NPD9044 Approved
0.5714 Remote Similarity NPD9656 Approved
0.5714 Remote Similarity NPD9401 Discovery
0.5696 Remote Similarity NPD9648 Approved
0.5663 Remote Similarity NPD5382 Phase 2
0.5619 Remote Similarity NPD6415 Discontinued
0.56 Remote Similarity NPD4825 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10019240
ChEMBL   CHEMBL249464
ZINC  

Physicochemical Properties

Molecular Weight:  325.30
ALogP:  -4.9437
MLogP:  3.33
XLogP:  6.015
# Rotatable Bonds:  16
Polar Surface Area:  49.33
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  23

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Similar NPs/Drugs