Natural Product: NPC476683

Natural Product ID:  NPC476683
Common Name:   [(1R,4aS,8S,8aS)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] thiocyanate
IUPAC Name:   [(1R,4aS,8S,8aS)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] thiocyanate
Synonyms:  
Molecular Formula:   C16H25NS
Standard InCHIKey:  WJOKCRYHZPESMJ-FXUDXRNXSA-N
Standard InCHI:  InChI=1S/C16H25NS/c1-12(2)13-7-5-8-15(3)9-6-10-16(4,14(13)15)18-11-17/h13-14H,1,5-10H2,2-4H3/t13-,14+,15+,16-/m1/s1
Canonical SMILES:  N#CS[C@]1(C)CCC[C@]2([C@@H]1[C@H](CCC2)C(=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
NPO33521 Axinyssa terpnis Species Halichondriidae Eukaryota Chuuk Atoll, Federated States of Micronesia PMID[9548881]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT140 Organism Artemia Artemia LC50 = 50 ug/ml 9548881

  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 NPC476683 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
0.7778 Intermediate Similarity NPC476681
0.76 Intermediate Similarity NPC103290
0.7451 Intermediate Similarity NPC193180
0.7368 Intermediate Similarity NPC474416
0.7241 Intermediate Similarity NPC476676
0.6964 Remote Similarity NPC22765
0.6935 Remote Similarity NPC28755
0.6935 Remote Similarity NPC152211
0.6897 Remote Similarity NPC473728
0.6885 Remote Similarity NPC474415
0.6885 Remote Similarity NPC474457
0.6885 Remote Similarity NPC475696
0.6885 Remote Similarity NPC474528
0.6792 Remote Similarity NPC190232
0.6792 Remote Similarity NPC105246
0.6731 Remote Similarity NPC62086
0.6731 Remote Similarity NPC227632
0.6731 Remote Similarity NPC78551
0.6727 Remote Similarity NPC86683
0.6667 Remote Similarity NPC17518
0.6667 Remote Similarity NPC474420
0.6667 Remote Similarity NPC475716
0.6667 Remote Similarity NPC474455
0.6667 Remote Similarity NPC474454
0.6567 Remote Similarity NPC474456
0.6562 Remote Similarity NPC311809
0.65 Remote Similarity NPC127944
0.6491 Remote Similarity NPC124851
0.6452 Remote Similarity NPC318036
0.6364 Remote Similarity NPC474086
0.6364 Remote Similarity NPC192529
0.6349 Remote Similarity NPC173815
0.629 Remote Similarity NPC469770
0.625 Remote Similarity NPC324944
0.6154 Remote Similarity NPC472827
0.6071 Remote Similarity NPC141777
0.6071 Remote Similarity NPC166362
0.6071 Remote Similarity NPC227670
0.6061 Remote Similarity NPC317778
0.6056 Remote Similarity NPC184919
0.6032 Remote Similarity NPC123194
0.6029 Remote Similarity NPC476682
0.6 Remote Similarity NPC60772
0.597 Remote Similarity NPC219621
0.5968 Remote Similarity NPC476679
0.5965 Remote Similarity NPC202189
0.5938 Remote Similarity NPC264779
0.5882 Remote Similarity NPC145715
0.5862 Remote Similarity NPC296337
0.5862 Remote Similarity NPC229403
0.5862 Remote Similarity NPC13991
0.5862 Remote Similarity NPC114239
0.5862 Remote Similarity NPC241784
0.5857 Remote Similarity NPC37792
0.5846 Remote Similarity NPC470370
0.5846 Remote Similarity NPC470369
0.5818 Remote Similarity NPC246165
0.5797 Remote Similarity NPC473959
0.5758 Remote Similarity NPC469769
0.5758 Remote Similarity NPC189290
0.5758 Remote Similarity NPC474769
0.5735 Remote Similarity NPC41160
0.5714 Remote Similarity NPC475812
0.569 Remote Similarity NPC248411
0.5652 Remote Similarity NPC197238
0.5652 Remote Similarity NPC202118
0.5645 Remote Similarity NPC236623
0.5616 Remote Similarity NPC138409
0.5606 Remote Similarity NPC11130

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476683 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
0.6792 Remote Similarity NPD1799 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44575484
ChEMBL   CHEMBL447569
ZINC  

Physicochemical Properties

Molecular Weight:  263.17
ALogP:  2.201
MLogP:  3
XLogP:  5.52
# Rotatable Bonds:  5
Polar Surface Area:  49.09
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  18

Download Data

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Biological Activities  
Similar NPs/Drugs