Natural Product: NPC145715

Natural Product ID:  NPC145715
Common Name:   (1R*,6R*,7S*,10S*)-10-Isothiocyanatocadin-4-Ene
IUPAC Name:   (1S,4S,4aR,8aR)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
Synonyms:  
Molecular Formula:   C16H25NS
Standard InCHIKey:  SRYJMNDTUAKSRD-JONQDZQNSA-N
Standard InCHI:  InChI=1S/C16H25NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,13-15H,5-8H2,1-4H3/t13-,14-,15+,16-/m0/s1
Canonical SMILES:  S=C=N[C@@]1(C)CC[C@H]([C@H]2[C@H]1CCC(=C2)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
NPO33096 stylissa sp. Species Axinellidae Eukaryota Okinawan PMID[15165146]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT165 Cell Line HeLa Homo sapiens IC50 = 73700 nM DrugMatrix in vitro pharmacology data

  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 NPC145715 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
0.9831 High Similarity NPC473959
0.9062 High Similarity NPC184919
0.9 High Similarity NPC311809
0.8814 High Similarity NPC470370
0.8814 High Similarity NPC470369
0.8525 High Similarity NPC152211
0.8525 High Similarity NPC28755
0.8387 Intermediate Similarity NPC317778
0.8308 Intermediate Similarity NPC37792
0.8209 Intermediate Similarity NPC138409
0.7838 Intermediate Similarity NPC250632
0.7742 Intermediate Similarity NPC318036
0.7714 Intermediate Similarity NPC476329
0.7534 Intermediate Similarity NPC476308
0.75 Intermediate Similarity NPC324944
0.75 Intermediate Similarity NPC475724
0.7424 Intermediate Similarity NPC219621
0.7344 Intermediate Similarity NPC173815
0.7246 Intermediate Similarity NPC474456
0.7143 Intermediate Similarity NPC476135
0.7037 Intermediate Similarity NPC474458
0.6957 Remote Similarity NPC476682
0.6885 Remote Similarity NPC17518
0.6866 Remote Similarity NPC472827
0.6825 Remote Similarity NPC473728
0.6818 Remote Similarity NPC475696
0.6818 Remote Similarity NPC474415
0.6818 Remote Similarity NPC474528
0.68 Remote Similarity NPC476904
0.678 Remote Similarity NPC202189
0.6757 Remote Similarity NPC21773
0.6711 Remote Similarity NPC125828
0.6667 Remote Similarity NPC79704
0.6667 Remote Similarity NPC86683
0.6618 Remote Similarity NPC474455
0.6618 Remote Similarity NPC475716
0.6618 Remote Similarity NPC474454
0.6618 Remote Similarity NPC474420
0.6613 Remote Similarity NPC22765
0.6567 Remote Similarity NPC474457
0.6533 Remote Similarity NPC265789
0.6486 Remote Similarity NPC472831
0.6452 Remote Similarity NPC124851
0.641 Remote Similarity NPC7214
0.6349 Remote Similarity NPC106990
0.6341 Remote Similarity NPC283277
0.6338 Remote Similarity NPC475755
0.6333 Remote Similarity NPC192529
0.6269 Remote Similarity NPC469770
0.625 Remote Similarity NPC472829
0.622 Remote Similarity NPC329782
0.6212 Remote Similarity NPC475272
0.6173 Remote Similarity NPC211322
0.6145 Remote Similarity NPC472312
0.6129 Remote Similarity NPC241784
0.6129 Remote Similarity NPC296337
0.6129 Remote Similarity NPC114239
0.6129 Remote Similarity NPC13991
0.6118 Remote Similarity NPC24733
0.6111 Remote Similarity NPC474086
0.6111 Remote Similarity NPC472544
0.6098 Remote Similarity NPC12035
0.6071 Remote Similarity NPC171639
0.6061 Remote Similarity NPC212905
0.6034 Remote Similarity NPC139717
0.6034 Remote Similarity NPC229262
0.6034 Remote Similarity NPC297643
0.6029 Remote Similarity NPC123194
0.6024 Remote Similarity NPC152039
0.6024 Remote Similarity NPC118329
0.6 Remote Similarity NPC476681
0.6 Remote Similarity NPC472830
0.6 Remote Similarity NPC469769
0.5974 Remote Similarity NPC472543
0.597 Remote Similarity NPC474416
0.597 Remote Similarity NPC476679
0.5968 Remote Similarity NPC248411
0.5952 Remote Similarity NPC471868
0.5952 Remote Similarity NPC215474
0.593 Remote Similarity NPC152684
0.5902 Remote Similarity NPC105246
0.5902 Remote Similarity NPC193180
0.5902 Remote Similarity NPC190232
0.5902 Remote Similarity NPC177470
0.5882 Remote Similarity NPC476683
0.5862 Remote Similarity NPC76145
0.5862 Remote Similarity NPC34764
0.5862 Remote Similarity NPC166458
0.5862 Remote Similarity NPC190810
0.5833 Remote Similarity NPC474122
0.5775 Remote Similarity NPC231129
0.5765 Remote Similarity NPC224072
0.5758 Remote Similarity NPC200129
0.5753 Remote Similarity NPC469728
0.5738 Remote Similarity NPC144023
0.5738 Remote Similarity NPC103290
0.5698 Remote Similarity NPC21667
0.5694 Remote Similarity NPC276764
0.5694 Remote Similarity NPC472304
0.5694 Remote Similarity NPC82919
0.5682 Remote Similarity NPC157479
0.5676 Remote Similarity NPC89921
0.5676 Remote Similarity NPC474435
0.5676 Remote Similarity NPC474027
0.5676 Remote Similarity NPC474596
0.5667 Remote Similarity NPC249312
0.5625 Remote Similarity NPC275686
0.5606 Remote Similarity NPC17810
0.56 Remote Similarity NPC469662
0.56 Remote Similarity NPC476559

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC145715 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
0.6184 Remote Similarity NPD6939 Phase 2
0.6184 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6104 Remote Similarity NPD5365 Phase 2
0.5902 Remote Similarity NPD1799 Clinical (unspecified phase)
0.5862 Remote Similarity NPD319 Phase 1
0.5606 Remote Similarity NPD8262 Approved

Structure

External Identifiers

PubChem CID   11207771
ChEMBL   CHEMBL470877
ZINC  

Physicochemical Properties

Molecular Weight:  263.17
ALogP:  2.0887
MLogP:  3
XLogP:  6.186
# Rotatable Bonds:  6
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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Biological Activities  
Similar NPs/Drugs