Natural Product: NPC184919

Natural Product ID:  NPC184919
Common Name:   8-Isothiocyanatocycloamphilect-10-Ene
IUPAC Name:   (1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene
Synonyms:  
Molecular Formula:   C21H31NS
Standard InCHIKey:  UALOZVMNQKNIOV-OXPIXLAOSA-N
Standard InCHI:  InChI=1S/C21H31NS/c1-13-9-16-11-20(3,4)10-15-7-8-21(22-12-23)14(2)5-6-17(13)19(21)18(15)16/h7,13-14,16-19H,5-6,8-11H2,1-4H3/t13-,14-,16-,17+,18-,19-,21-/m0/s1
Canonical SMILES:  S=C=N[C@@]12CC=C3[C@@H]4[C@@H]2[C@H](CC[C@@H]1C)[C@H](C[C@H]4CC(C3)(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 = 88700 nM 24487236

  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 NPC184919 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
0.9104 High Similarity NPC138409
0.9062 High Similarity NPC145715
0.8923 High Similarity NPC473959
0.875 High Similarity NPC311809
0.8594 High Similarity NPC152211
0.8594 High Similarity NPC28755
0.8462 Intermediate Similarity NPC317778
0.8356 Intermediate Similarity NPC476308
0.8116 Intermediate Similarity NPC37792
0.8 Intermediate Similarity NPC470370
0.8 Intermediate Similarity NPC470369
0.7857 Intermediate Similarity NPC474456
0.7846 Intermediate Similarity NPC318036
0.7808 Intermediate Similarity NPC476329
0.7612 Intermediate Similarity NPC324944
0.75 Intermediate Similarity NPC474455
0.75 Intermediate Similarity NPC474454
0.75 Intermediate Similarity NPC474420
0.7463 Intermediate Similarity NPC173815
0.7286 Intermediate Similarity NPC219621
0.726 Intermediate Similarity NPC476135
0.725 Intermediate Similarity NPC250632
0.7206 Intermediate Similarity NPC474528
0.7206 Intermediate Similarity NPC474415
0.7206 Intermediate Similarity NPC475696
0.7206 Intermediate Similarity NPC474457
0.7183 Intermediate Similarity NPC475755
0.7164 Intermediate Similarity NPC469770
0.7143 Intermediate Similarity NPC476904
0.7143 Intermediate Similarity NPC474458
0.7105 Intermediate Similarity NPC21773
0.7083 Intermediate Similarity NPC476682
0.7 Intermediate Similarity NPC475716
0.7 Intermediate Similarity NPC472827
0.6951 Remote Similarity NPC475724
0.6883 Remote Similarity NPC265789
0.679 Remote Similarity NPC79704
0.6769 Remote Similarity NPC22765
0.6769 Remote Similarity NPC17518
0.675 Remote Similarity NPC7214
0.6707 Remote Similarity NPC211322
0.6667 Remote Similarity NPC283277
0.6627 Remote Similarity NPC12035
0.6625 Remote Similarity NPC125828
0.6623 Remote Similarity NPC472831
0.6618 Remote Similarity NPC474416
0.6588 Remote Similarity NPC171639
0.6562 Remote Similarity NPC86683
0.6548 Remote Similarity NPC329782
0.6486 Remote Similarity NPC474435
0.6486 Remote Similarity NPC474027
0.6471 Remote Similarity NPC472312
0.6471 Remote Similarity NPC212905
0.6437 Remote Similarity NPC24733
0.6437 Remote Similarity NPC152684
0.6364 Remote Similarity NPC124851
0.6353 Remote Similarity NPC118329
0.6353 Remote Similarity NPC152039
0.6279 Remote Similarity NPC215474
0.6267 Remote Similarity NPC474086
0.625 Remote Similarity NPC192529
0.6237 Remote Similarity NPC477290
0.6232 Remote Similarity NPC473728
0.6197 Remote Similarity NPC123194
0.618 Remote Similarity NPC166458
0.618 Remote Similarity NPC157479
0.6176 Remote Similarity NPC472829
0.6176 Remote Similarity NPC476681
0.6164 Remote Similarity NPC469769
0.6154 Remote Similarity NPC202189
0.6154 Remote Similarity NPC249312
0.6143 Remote Similarity NPC127944
0.6143 Remote Similarity NPC475272
0.6094 Remote Similarity NPC193180
0.6076 Remote Similarity NPC82477
0.6076 Remote Similarity NPC142754
0.6076 Remote Similarity NPC296697
0.6076 Remote Similarity NPC476288
0.6076 Remote Similarity NPC39157
0.6067 Remote Similarity NPC147513
0.6067 Remote Similarity NPC311769
0.6067 Remote Similarity NPC182106
0.6061 Remote Similarity NPC13991
0.6061 Remote Similarity NPC296337
0.6061 Remote Similarity NPC114239
0.6061 Remote Similarity NPC241784
0.6056 Remote Similarity NPC476683
0.6053 Remote Similarity NPC89921
0.6044 Remote Similarity NPC259252
0.6023 Remote Similarity NPC21667
0.6 Remote Similarity NPC286814
0.5977 Remote Similarity NPC474122
0.5977 Remote Similarity NPC257962
0.5974 Remote Similarity NPC469662
0.5949 Remote Similarity NPC220210
0.5949 Remote Similarity NPC20181
0.5946 Remote Similarity NPC472830
0.5938 Remote Similarity NPC103290
0.5915 Remote Similarity NPC476679
0.5909 Remote Similarity NPC248411
0.5895 Remote Similarity NPC243985
0.5895 Remote Similarity NPC280710
0.5889 Remote Similarity NPC75810
0.5876 Remote Similarity NPC167419
0.5854 Remote Similarity NPC190035
0.5846 Remote Similarity NPC190232
0.5846 Remote Similarity NPC105246
0.5844 Remote Similarity NPC202118
0.5844 Remote Similarity NPC197238
0.5823 Remote Similarity NPC222366
0.5823 Remote Similarity NPC286669
0.5823 Remote Similarity NPC476039
0.5823 Remote Similarity NPC92327
0.5816 Remote Similarity NPC140685
0.5797 Remote Similarity NPC106990
0.5789 Remote Similarity NPC476752
0.5789 Remote Similarity NPC476753
0.5783 Remote Similarity NPC474488
0.5753 Remote Similarity NPC470893
0.575 Remote Similarity NPC176107
0.575 Remote Similarity NPC197805
0.5733 Remote Similarity NPC60772
0.5732 Remote Similarity NPC472543
0.573 Remote Similarity NPC224072
0.5729 Remote Similarity NPC476754
0.5714 Remote Similarity NPC240650
0.5714 Remote Similarity NPC211641
0.5714 Remote Similarity NPC200129
0.5714 Remote Similarity NPC469728
0.5714 Remote Similarity NPC100334
0.5699 Remote Similarity NPC324405
0.5679 Remote Similarity NPC20610
0.5679 Remote Similarity NPC94192
0.5663 Remote Similarity NPC225467
0.5658 Remote Similarity NPC21781
0.5652 Remote Similarity NPC56107
0.5647 Remote Similarity NPC293803
0.5641 Remote Similarity NPC477740
0.5641 Remote Similarity NPC474596
0.5641 Remote Similarity NPC472544
0.5625 Remote Similarity NPC323005
0.5618 Remote Similarity NPC90150
0.5612 Remote Similarity NPC476903
0.561 Remote Similarity NPC139397
0.561 Remote Similarity NPC182815
0.5604 Remote Similarity NPC477289
0.56 Remote Similarity NPC275686

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC184919 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
0.6538 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6538 Remote Similarity NPD6939 Phase 2
0.625 Remote Similarity NPD5365 Phase 2
0.6 Remote Similarity NPD7812 Clinical (unspecified phase)
0.5895 Remote Similarity NPD5771 Approved
0.5846 Remote Similarity NPD1799 Clinical (unspecified phase)
0.5729 Remote Similarity NPD5769 Clinical (unspecified phase)
0.5679 Remote Similarity NPD3621 Clinical (unspecified phase)
0.5672 Remote Similarity NPD873 Approved
0.5672 Remote Similarity NPD871 Approved
0.5618 Remote Similarity NPD8028 Phase 2
0.561 Remote Similarity NPD4137 Phase 3

Structure

External Identifiers

PubChem CID   11472960
ChEMBL   CHEMBL471476
ZINC  

Physicochemical Properties

Molecular Weight:  329.22
ALogP:  2.0686
MLogP:  3.55
XLogP:  7.678
# Rotatable Bonds:  5
Polar Surface Area:  44.45
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  23

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs