Natural Product: NPC12514

Natural Product ID:  NPC12514
Common Name:   7-Epi-Australine
IUPAC Name:   (1R,2R,3R,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
Synonyms:   7-Epi-Australine
Molecular Formula:   C8H15NO4
Standard InCHIKey:  AIQMLBKBQCVDEY-FMDGEEDCSA-N
Standard InCHI:  InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6-,7-,8-/m1/s1
Canonical SMILES:  OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2N1CC[C@H]2O)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
NPO27103 Satureja vulgaris Species Lamiaceae Eukaryota UNPD*
NPO27030 Commiphora sphaerocarpa Species Burseraceae Eukaryota UNPD*
NPO25797 Piper divaricatum Species Piperaceae Eukaryota UNPD*
NPO29478 Delphinium cardiopetalum Species Ranunculaceae Eukaryota UNPD*
NPO29337 Calystegia soldanella Species Convolvulaceae Eukaryota UNPD*
NPO26847 Lecidea quernea Species Lecideaceae Eukaryota UNPD*
NPO142 Cassine glauca Species Celastraceae Eukaryota UNPD*
NPO29176 Gaillardia aestivalis Species Asteraceae Eukaryota UNPD*
NPO22662 Scilla peruviana Species Hyacinthaceae Eukaryota PMID[15165148]
NPO23250 Plakortis angulospiculatus Species Plakinidae Eukaryota UNPD*
NPO10350 Erythrina speciosa Species Fabaceae Eukaryota UNPD*
NPO26218 Prosopis africana Species Fabaceae Eukaryota UNPD*
NPO17806 Richteria pyrethroides Species Asteraceae Eukaryota UNPD*
NPO26151 Santolina pectinata Species Asteraceae Eukaryota UNPD*
NPO10677 Prunus prostrata Species Rosaceae Eukaryota UNPD*
NPO25740 Cissus ibuensis Species Vitaceae Eukaryota UNPD*
NPO27187 Paramignya monophylla Species Rutaceae Eukaryota UNPD*
NPO25832 Helichrysum drakensbergense Species Asteraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 95000 nM 15165148

  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 NPC12514 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
1.0 High Similarity NPC294883
0.9836 High Similarity NPC141156
0.9836 High Similarity NPC184150
0.9677 High Similarity NPC254617
0.9677 High Similarity NPC474469
0.9677 High Similarity NPC266242
0.9677 High Similarity NPC306763
0.9677 High Similarity NPC74555
0.9524 High Similarity NPC475715
0.9524 High Similarity NPC473419
0.9524 High Similarity NPC475127
0.9516 High Similarity NPC59221
0.9375 High Similarity NPC115800
0.9375 High Similarity NPC163538
0.8594 High Similarity NPC233034
0.8485 Intermediate Similarity NPC126664
0.8485 Intermediate Similarity NPC34291
0.8333 Intermediate Similarity NPC275727
0.803 Intermediate Similarity NPC474928
0.7971 Intermediate Similarity NPC473710
0.7971 Intermediate Similarity NPC475694
0.791 Intermediate Similarity NPC77191
0.791 Intermediate Similarity NPC473952
0.791 Intermediate Similarity NPC69798
0.791 Intermediate Similarity NPC116377
0.791 Intermediate Similarity NPC101746
0.7846 Intermediate Similarity NPC8087
0.7846 Intermediate Similarity NPC62507
0.7746 Intermediate Similarity NPC474468
0.7742 Intermediate Similarity NPC471423
0.7742 Intermediate Similarity NPC471442
0.7681 Intermediate Similarity NPC171850
0.7576 Intermediate Similarity NPC30126
0.7576 Intermediate Similarity NPC57846
0.7576 Intermediate Similarity NPC474014
0.75 Intermediate Similarity NPC471443
0.75 Intermediate Similarity NPC471605
0.7361 Intermediate Similarity NPC285014
0.7361 Intermediate Similarity NPC255535
0.7361 Intermediate Similarity NPC299603
0.7361 Intermediate Similarity NPC137554
0.7361 Intermediate Similarity NPC28959
0.7353 Intermediate Similarity NPC163134
0.7353 Intermediate Similarity NPC471419
0.7231 Intermediate Similarity NPC311668
0.7231 Intermediate Similarity NPC65832
0.7231 Intermediate Similarity NPC10262
0.7031 Intermediate Similarity NPC178263
0.7031 Intermediate Similarity NPC277072
0.7015 Intermediate Similarity NPC170172
0.6944 Remote Similarity NPC471418
0.6849 Remote Similarity NPC268922
0.6786 Remote Similarity NPC52533
0.6769 Remote Similarity NPC272396
0.6765 Remote Similarity NPC233364
0.6765 Remote Similarity NPC471421
0.6761 Remote Similarity NPC223386
0.6761 Remote Similarity NPC142290
0.6761 Remote Similarity NPC75435
0.6761 Remote Similarity NPC198341
0.6761 Remote Similarity NPC471892
0.6761 Remote Similarity NPC471780
0.6716 Remote Similarity NPC293551
0.6667 Remote Similarity NPC286851
0.6667 Remote Similarity NPC476695
0.6667 Remote Similarity NPC476696
0.6667 Remote Similarity NPC303798
0.6667 Remote Similarity NPC476694
0.6667 Remote Similarity NPC315980
0.6585 Remote Similarity NPC165119
0.6522 Remote Similarity NPC143809
0.6522 Remote Similarity NPC76726
0.6522 Remote Similarity NPC193593
0.6522 Remote Similarity NPC290106
0.6479 Remote Similarity NPC306462
0.6479 Remote Similarity NPC218150
0.6479 Remote Similarity NPC150680
0.6479 Remote Similarity NPC2432
0.6479 Remote Similarity NPC22774
0.6479 Remote Similarity NPC145627
0.6479 Remote Similarity NPC69669
0.6471 Remote Similarity NPC8979
0.6301 Remote Similarity NPC160661
0.6279 Remote Similarity NPC306838
0.625 Remote Similarity NPC17455
0.622 Remote Similarity NPC83248
0.622 Remote Similarity NPC100204
0.6196 Remote Similarity NPC313821
0.6173 Remote Similarity NPC233108
0.6143 Remote Similarity NPC204709
0.6098 Remote Similarity NPC150557
0.6076 Remote Similarity NPC315806
0.6053 Remote Similarity NPC195165
0.6029 Remote Similarity NPC270041
0.5952 Remote Similarity NPC471420
0.5926 Remote Similarity NPC470782
0.589 Remote Similarity NPC112398
0.5882 Remote Similarity NPC123814
0.5876 Remote Similarity NPC314387
0.5875 Remote Similarity NPC126186
0.5862 Remote Similarity NPC277918
0.5854 Remote Similarity NPC329077
0.5833 Remote Similarity NPC319991
0.5823 Remote Similarity NPC477200
0.5795 Remote Similarity NPC469363
0.5758 Remote Similarity NPC121062
0.5758 Remote Similarity NPC29222
0.5758 Remote Similarity NPC96966
0.5753 Remote Similarity NPC474627
0.5753 Remote Similarity NPC201338
0.5753 Remote Similarity NPC328786
0.575 Remote Similarity NPC29326
0.5714 Remote Similarity NPC78312
0.5714 Remote Similarity NPC221764
0.5714 Remote Similarity NPC135539
0.5714 Remote Similarity NPC196359
0.57 Remote Similarity NPC471844
0.5698 Remote Similarity NPC36927
0.5698 Remote Similarity NPC271772
0.5696 Remote Similarity NPC327486
0.5696 Remote Similarity NPC223174
0.5696 Remote Similarity NPC327753
0.5658 Remote Similarity NPC472609
0.5652 Remote Similarity NPC474322
0.5641 Remote Similarity NPC316445
0.5604 Remote Similarity NPC322966
0.5604 Remote Similarity NPC275715

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC12514 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
0.9677 High Similarity NPD9444 Discontinued
0.8594 High Similarity NPD9440 Discontinued
0.8485 Intermediate Similarity NPD9443 Clinical (unspecified phase)
0.7164 Intermediate Similarity NPD9455 Approved
0.7059 Intermediate Similarity NPD393 Approved
0.7 Intermediate Similarity NPD882 Phase 2
0.7 Intermediate Similarity NPD883 Phase 2
0.6479 Remote Similarity NPD9029 Phase 3
0.6479 Remote Similarity NPD9027 Phase 3
0.6479 Remote Similarity NPD9026 Phase 2
0.6479 Remote Similarity NPD9028 Phase 2
0.6429 Remote Similarity NPD9239 Approved
0.6429 Remote Similarity NPD9240 Approved
0.6196 Remote Similarity NPD3191 Approved
0.6196 Remote Similarity NPD3190 Approved
0.6196 Remote Similarity NPD3189 Approved
0.6081 Remote Similarity NPD1457 Discontinued
0.6076 Remote Similarity NPD9653 Clinical (unspecified phase)
0.5977 Remote Similarity NPD394 Phase 3
0.589 Remote Similarity NPD9022 Phase 2
0.589 Remote Similarity NPD9024 Phase 2
0.5882 Remote Similarity NPD3215 Phase 1
0.5876 Remote Similarity NPD3185 Approved
0.5876 Remote Similarity NPD3184 Approved
0.5876 Remote Similarity NPD3183 Approved
0.5876 Remote Similarity NPD3182 Approved
0.5862 Remote Similarity NPD9401 Discovery
0.5854 Remote Similarity NPD372 Clinical (unspecified phase)
0.5732 Remote Similarity NPD9407 Approved
0.5714 Remote Similarity NPD8868 Approved
0.5698 Remote Similarity NPD2691 Clinical (unspecified phase)
0.5696 Remote Similarity NPD9445 Approved
0.5696 Remote Similarity NPD2220 Clinical (unspecified phase)
0.5676 Remote Similarity NPD3193 Approved
0.5676 Remote Similarity NPD3192 Approved
0.5667 Remote Similarity NPD3177 Phase 3
0.5625 Remote Similarity NPD9446 Approved
0.5618 Remote Similarity NPD3723 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   72360
ChEMBL   CHEMBL469429
ZINC  

Physicochemical Properties

Molecular Weight:  189.10
ALogP:  -2.3448
MLogP:  1.79
XLogP:  -1.792
# Rotatable Bonds:  5
Polar Surface Area:  84.16
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  13

Download Data

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Similar NPs/Drugs