Natural Product: NPC28755

Natural Product ID:  NPC28755
Common Name:   (1R,4Ar,7S,8Ar)-1-Isothiocyanato-1,4A-Dimethyl-7-(Prop-1-En-2-Yl)Decahydronaphthalene
IUPAC Name:   (3S,4aR,5R,8aR)-5-isothiocyanato-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
Synonyms:  
Molecular Formula:   C16H25NS
Standard InCHIKey:  HTWIRGRTEPTBCC-ZJIFWQFVSA-N
Standard InCHI:  InChI=1S/C16H25NS/c1-12(2)13-6-9-15(3)7-5-8-16(4,17-11-18)14(15)10-13/h13-14H,1,5-10H2,2-4H3/t13-,14+,15+,16+/m0/s1
Canonical SMILES:  S=C=N[C@]1(C)CCC[C@]2([C@H]1C[C@H](CC2)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
NPO4958 Acanthella klethra Species Melastomataceae Eukaryota PMID[1294700]
NPO19990 Axinyssa isabela Species Halichondriidae Eukaryota Isla Isabel (Gulf of California, Mexico) PMID[19007287]
NPO12434 Salvia aspera Species Lamiaceae Eukaryota UNPD*
NPO20065 Astragalus lentiginosus Species Fabaceae Eukaryota UNPD*
NPO16984 Pelargonium capitatum Species Geraniaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell Line KB Homo sapiens IC50 > 20 ug/ml 1294700
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 4 ug/ml 1294700
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 0.55 ug/ml 1294700

  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 NPC28755 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 NPC152211
0.8594 High Similarity NPC184919
0.8525 High Similarity NPC145715
0.85 High Similarity NPC311809
0.8413 Intermediate Similarity NPC474456
0.8387 Intermediate Similarity NPC473959
0.8136 Intermediate Similarity NPC318036
0.8125 Intermediate Similarity NPC37792
0.8095 Intermediate Similarity NPC476682
0.8 Intermediate Similarity NPC173815
0.7869 Intermediate Similarity NPC324944
0.7761 Intermediate Similarity NPC138409
0.7639 Intermediate Similarity NPC79704
0.7619 Intermediate Similarity NPC317778
0.7463 Intermediate Similarity NPC476135
0.7419 Intermediate Similarity NPC470370
0.7419 Intermediate Similarity NPC470369
0.7231 Intermediate Similarity NPC219621
0.7123 Intermediate Similarity NPC476308
0.7121 Intermediate Similarity NPC475755
0.7119 Intermediate Similarity NPC476681
0.7119 Intermediate Similarity NPC472829
0.7091 Intermediate Similarity NPC193180
0.7049 Intermediate Similarity NPC475272
0.7049 Intermediate Similarity NPC474416
0.7042 Intermediate Similarity NPC476329
0.6935 Remote Similarity NPC476683
0.6923 Remote Similarity NPC472827
0.6909 Remote Similarity NPC103290
0.6753 Remote Similarity NPC250632
0.6667 Remote Similarity NPC22765
0.6615 Remote Similarity NPC475696
0.6615 Remote Similarity NPC474415
0.6615 Remote Similarity NPC474528
0.6615 Remote Similarity NPC474457
0.6528 Remote Similarity NPC472831
0.6491 Remote Similarity NPC190232
0.6491 Remote Similarity NPC105246
0.6463 Remote Similarity NPC474458
0.6456 Remote Similarity NPC475724
0.6418 Remote Similarity NPC474420
0.6418 Remote Similarity NPC474455
0.6418 Remote Similarity NPC475716
0.6418 Remote Similarity NPC474454
0.64 Remote Similarity NPC476904
0.6393 Remote Similarity NPC17518
0.6377 Remote Similarity NPC474027
0.6377 Remote Similarity NPC474435
0.6377 Remote Similarity NPC474596
0.6351 Remote Similarity NPC265789
0.6351 Remote Similarity NPC21773
0.6349 Remote Similarity NPC212905
0.6316 Remote Similarity NPC125828
0.6265 Remote Similarity NPC56107
0.625 Remote Similarity NPC127944
0.623 Remote Similarity NPC124851
0.6197 Remote Similarity NPC475812
0.6167 Remote Similarity NPC86683
0.6143 Remote Similarity NPC477740
0.6143 Remote Similarity NPC474086
0.614 Remote Similarity NPC62086
0.614 Remote Similarity NPC227632
0.614 Remote Similarity NPC78551
0.6102 Remote Similarity NPC192529
0.6061 Remote Similarity NPC469770
0.6026 Remote Similarity NPC7214
0.6 Remote Similarity NPC472828
0.6 Remote Similarity NPC211322
0.6 Remote Similarity NPC477739
0.5976 Remote Similarity NPC283277
0.5946 Remote Similarity NPC476288
0.5915 Remote Similarity NPC89921
0.5854 Remote Similarity NPC329782
0.5846 Remote Similarity NPC473728
0.5821 Remote Similarity NPC123194
0.5797 Remote Similarity NPC472830
0.5783 Remote Similarity NPC472312
0.5765 Remote Similarity NPC152684
0.5765 Remote Similarity NPC24733
0.5758 Remote Similarity NPC476679
0.5738 Remote Similarity NPC202189
0.5735 Remote Similarity NPC264779
0.5732 Remote Similarity NPC12035
0.5714 Remote Similarity NPC21781
0.5714 Remote Similarity NPC171639
0.5698 Remote Similarity NPC166458
0.5663 Remote Similarity NPC152039
0.5663 Remote Similarity NPC118329
0.5663 Remote Similarity NPC257962
0.5645 Remote Similarity NPC114239
0.5645 Remote Similarity NPC13991
0.5645 Remote Similarity NPC241784
0.5645 Remote Similarity NPC296337
0.5625 Remote Similarity NPC106990

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC28755 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
0.6491 Remote Similarity NPD1799 Clinical (unspecified phase)
0.6 Remote Similarity NPD873 Approved
0.6 Remote Similarity NPD6939 Phase 2
0.6 Remote Similarity NPD871 Approved
0.6 Remote Similarity NPD6938 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10400549
ChEMBL   CHEMBL510245
ZINC  

Physicochemical Properties

Molecular Weight:  263.17
ALogP:  1.915
MLogP:  3
XLogP:  6.434
# Rotatable Bonds:  5
Polar Surface Area:  44.45
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  18

Download Data

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Structure MOL file  
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Similar NPs/Drugs