Natural Product: NPC118329

Natural Product ID:  NPC118329
Common Name:   Isoconessimine
IUPAC Name:  
Synonyms:  
Molecular Formula:   C23H38N2
Standard InCHIKey:  UBWOPONWVXRTKE-ALCLCTQTSA-N
Standard InCHI:  InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1
Canonical SMILES:  CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)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
NPO10561 Mentha suaveolens Species Lamiaceae Eukaryota UNPD*
NPO12589 Heliotropium angiospermum Species Heliotropiaceae Eukaryota UNPD*
NPO24703 Prostanthera prunelloides Species Lamiaceae Eukaryota UNPD*
NPO12656 Holarrhena febrifuga Species Apocynaceae Eukaryota TCMID*
NPO765 Holarrhena pubescens Species Apocynaceae Eukaryota TCMID*
NPO8148 Wrightia tomentosa Species Apocynaceae Eukaryota TCMID*
NPO27912 Cocculus laurifolius Species Menispermaceae Eukaryota TCMID*
NPO1421 Papaver hybrid Species Papaveraceae Eukaryota UNPD*
NPO3577 Bambusa tulda Species Poaceae Eukaryota UNPD*
NPO13117 Asparagus setaceus Species Asparagaceae Eukaryota UNPD*
NPO805 Myrmicaria opaciventris Species Formicidae Eukaryota UNPD*
NPO13993 Dimelaena thysanota Species Caliciaceae Eukaryota UNPD*
NPO26044 Melandrium firmum NA NA NA UNPD*
NPO6627 Pinus bungeana Species Pinaceae Eukaryota UNPD*
NPO11334 Rubus moluccanus Species Rosaceae Eukaryota UNPD*
NPO8641 Haemanthus tigrinus Species Amaryllidaceae Eukaryota UNPD*
NPO5175 Diplospora dubia Species Rubiaceae Eukaryota UNPD*
NPO26674 Leucas volkensii Species Lamiaceae Eukaryota UNPD*
NPO14603 Flindersia australis Species Rutaceae Eukaryota UNPD*
NPO10834 Protea compacta Species Proteaceae Eukaryota UNPD*
NPO4862 Westiellopsis prolifica Species Hapalosiphonaceae Bacteria UNPD*
NPO14386 Piper hostmannianum Species Piperaceae Eukaryota UNPD*
NPO13898 Typhonium flagelliforme Species Araceae Eukaryota UNPD*
NPO765 Holarrhena pubescens Species Apocynaceae Eukaryota UNPD*
NPO11073 Alpinia formosana Species Zingiberaceae Eukaryota UNPD*
NPO10366 Vincetoxicum stauntonii Species Apocynaceae Eukaryota UNPD*
NPO9025 Croton balsamifer Species Euphorbiaceae Eukaryota UNPD*
NPO21147 Anisocycla grandidieri Species Menispermaceae Eukaryota UNPD*
NPO26605 Funtumia elastica Species Apocynaceae Eukaryota UNPD*
NPO14583 Elsholtzia stauntonii Species Lamiaceae Eukaryota UNPD*
NPO11532 Bidens parviflora Species Asteraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT485 Organism Plasmodium falciparum (isolate K1 / Thailand) Plasmodium falciparum K1 IC50 = 3390 nM 15863333
NPT2 Others Unspecified IC50 = 36550 nM 15863333
NPT992 Organism Entamoeba histolytica Entamoeba histolytica IC50 = 20.9 ug/ml 10.1007/s00044-011-9767-1

  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 NPC118329 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 NPC152039
0.9737 High Similarity NPC329782
0.961 High Similarity NPC472312
0.9333 High Similarity NPC7214
0.9231 High Similarity NPC474122
0.9103 High Similarity NPC12035
0.88 High Similarity NPC21773
0.8734 High Similarity NPC211322
0.8571 High Similarity NPC476904
0.8554 High Similarity NPC24733
0.8537 High Similarity NPC171639
0.8312 Intermediate Similarity NPC265789
0.8193 Intermediate Similarity NPC283277
0.7976 Intermediate Similarity NPC215474
0.7778 Intermediate Similarity NPC125828
0.7683 Intermediate Similarity NPC259989
0.7683 Intermediate Similarity NPC174803
0.7532 Intermediate Similarity NPC469970
0.7528 Intermediate Similarity NPC43308
0.7471 Intermediate Similarity NPC21667
0.7423 Intermediate Similarity NPC58200
0.7403 Intermediate Similarity NPC53276
0.7353 Intermediate Similarity NPC79238
0.7303 Intermediate Similarity NPC147513
0.7283 Intermediate Similarity NPC84171
0.7273 Intermediate Similarity NPC472544
0.7255 Intermediate Similarity NPC472313
0.725 Intermediate Similarity NPC271640
0.7222 Intermediate Similarity NPC157479
0.7188 Intermediate Similarity NPC474164
0.7184 Intermediate Similarity NPC474459
0.7115 Intermediate Similarity NPC474452
0.7111 Intermediate Similarity NPC75810
0.7111 Intermediate Similarity NPC152684
0.7053 Intermediate Similarity NPC476754
0.7041 Intermediate Similarity NPC135799
0.7033 Intermediate Similarity NPC166458
0.703 Intermediate Similarity NPC233256
0.703 Intermediate Similarity NPC195841
0.701 Intermediate Similarity NPC167419
0.6947 Remote Similarity NPC476752
0.6947 Remote Similarity NPC476753
0.6939 Remote Similarity NPC91604
0.69 Remote Similarity NPC176012
0.6893 Remote Similarity NPC159367
0.6883 Remote Similarity NPC21781
0.6863 Remote Similarity NPC86906
0.6863 Remote Similarity NPC230677
0.686 Remote Similarity NPC25110
0.6854 Remote Similarity NPC90150
0.68 Remote Similarity NPC118275
0.6768 Remote Similarity NPC140685
0.6739 Remote Similarity NPC182106
0.6739 Remote Similarity NPC311769
0.6735 Remote Similarity NPC476903
0.6709 Remote Similarity NPC219621
0.6667 Remote Similarity NPC85001
0.6667 Remote Similarity NPC147835
0.6667 Remote Similarity NPC95920
0.6667 Remote Similarity NPC257962
0.6667 Remote Similarity NPC253645
0.663 Remote Similarity NPC471867
0.6538 Remote Similarity NPC472830
0.6535 Remote Similarity NPC239768
0.6535 Remote Similarity NPC128698
0.6526 Remote Similarity NPC259252
0.6489 Remote Similarity NPC56107
0.6476 Remote Similarity NPC46981
0.6471 Remote Similarity NPC474582
0.6429 Remote Similarity NPC93027
0.6408 Remote Similarity NPC152718
0.6408 Remote Similarity NPC471083
0.6386 Remote Similarity NPC37792
0.6375 Remote Similarity NPC317778
0.6364 Remote Similarity NPC123194
0.6355 Remote Similarity NPC175585
0.6353 Remote Similarity NPC138409
0.6353 Remote Similarity NPC184919
0.6329 Remote Similarity NPC469769
0.6321 Remote Similarity NPC25340
0.6306 Remote Similarity NPC28280
0.6306 Remote Similarity NPC304646
0.63 Remote Similarity NPC311164
0.63 Remote Similarity NPC272732
0.6292 Remote Similarity NPC476308
0.6286 Remote Similarity NPC212874
0.6283 Remote Similarity NPC35037
0.6279 Remote Similarity NPC473442
0.6279 Remote Similarity NPC120167
0.6264 Remote Similarity NPC57599
0.625 Remote Similarity NPC472827
0.625 Remote Similarity NPC50815
0.625 Remote Similarity NPC226509
0.6226 Remote Similarity NPC474695
0.622 Remote Similarity NPC474086
0.6214 Remote Similarity NPC275686
0.6203 Remote Similarity NPC474415
0.6203 Remote Similarity NPC475696
0.6203 Remote Similarity NPC474528
0.619 Remote Similarity NPC241879
0.619 Remote Similarity NPC98765
0.6176 Remote Similarity NPC184033
0.6176 Remote Similarity NPC140300
0.6173 Remote Similarity NPC311809
0.6163 Remote Similarity NPC124384
0.6163 Remote Similarity NPC245223
0.6154 Remote Similarity NPC474001
0.6132 Remote Similarity NPC469958
0.6125 Remote Similarity NPC231129
0.6125 Remote Similarity NPC324944
0.6122 Remote Similarity NPC323156
0.6122 Remote Similarity NPC249312
0.6105 Remote Similarity NPC57163
0.6105 Remote Similarity NPC116881
0.6095 Remote Similarity NPC247060
0.6092 Remote Similarity NPC472543
0.6078 Remote Similarity NPC289140
0.6049 Remote Similarity NPC82919
0.6049 Remote Similarity NPC474455
0.6049 Remote Similarity NPC475716
0.6049 Remote Similarity NPC474454
0.6049 Remote Similarity NPC474420
0.6038 Remote Similarity NPC90538
0.6038 Remote Similarity NPC474583
0.6036 Remote Similarity NPC56796
0.6024 Remote Similarity NPC145715
0.6023 Remote Similarity NPC476329
0.6 Remote Similarity NPC17518
0.6 Remote Similarity NPC470370
0.6 Remote Similarity NPC63511
0.6 Remote Similarity NPC34193
0.6 Remote Similarity NPC470369
0.6 Remote Similarity NPC474457
0.6 Remote Similarity NPC22765
0.6 Remote Similarity NPC173815
0.5983 Remote Similarity NPC478138
0.5981 Remote Similarity NPC119329
0.598 Remote Similarity NPC25033
0.598 Remote Similarity NPC119225
0.598 Remote Similarity NPC476261
0.598 Remote Similarity NPC471635
0.598 Remote Similarity NPC470382
0.5952 Remote Similarity NPC476559
0.5952 Remote Similarity NPC473959
0.5949 Remote Similarity NPC469770
0.593 Remote Similarity NPC176107
0.5926 Remote Similarity NPC55462
0.5921 Remote Similarity NPC200129
0.5897 Remote Similarity NPC472828
0.5897 Remote Similarity NPC127944
0.5895 Remote Similarity NPC471868
0.5893 Remote Similarity NPC124358
0.5882 Remote Similarity NPC243985
0.5882 Remote Similarity NPC280710
0.5875 Remote Similarity NPC318036
0.5872 Remote Similarity NPC476756
0.5872 Remote Similarity NPC244982
0.5862 Remote Similarity NPC20610
0.5843 Remote Similarity NPC110615
0.5818 Remote Similarity NPC24596
0.5814 Remote Similarity NPC92327
0.5814 Remote Similarity NPC474456
0.5795 Remote Similarity NPC182815
0.5795 Remote Similarity NPC472831
0.5785 Remote Similarity NPC317654
0.5785 Remote Similarity NPC96010
0.5758 Remote Similarity NPC21035
0.575 Remote Similarity NPC470893
0.575 Remote Similarity NPC296686
0.5739 Remote Similarity NPC246904
0.5738 Remote Similarity NPC478136
0.573 Remote Similarity NPC159577
0.573 Remote Similarity NPC35734
0.573 Remote Similarity NPC282593
0.573 Remote Similarity NPC475728
0.5714 Remote Similarity NPC472359
0.5714 Remote Similarity NPC72753
0.5714 Remote Similarity NPC240650
0.5702 Remote Similarity NPC478137
0.569 Remote Similarity NPC473573
0.5688 Remote Similarity NPC475239
0.567 Remote Similarity NPC161344
0.567 Remote Similarity NPC153734
0.5667 Remote Similarity NPC470078
0.5667 Remote Similarity NPC115023
0.5664 Remote Similarity NPC66862
0.5663 Remote Similarity NPC152211
0.5663 Remote Similarity NPC28755
0.5658 Remote Similarity NPC124851
0.5636 Remote Similarity NPC185929
0.5636 Remote Similarity NPC477292
0.5635 Remote Similarity NPC126458
0.5632 Remote Similarity NPC176171
0.5614 Remote Similarity NPC80834
0.5614 Remote Similarity NPC469968
0.5604 Remote Similarity NPC474228
0.5604 Remote Similarity NPC251705
0.5604 Remote Similarity NPC303613
0.56 Remote Similarity NPC86683
0.56 Remote Similarity NPC49088

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC118329 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
0.7625 Intermediate Similarity NPD5365 Phase 2
0.6471 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6471 Remote Similarity NPD6939 Phase 2
0.633 Remote Similarity NPD7336 Phase 2
0.633 Remote Similarity NPD7335 Phase 2
0.633 Remote Similarity NPD7337 Clinical (unspecified phase)
0.5974 Remote Similarity NPD3721 Approved
0.5974 Remote Similarity NPD3722 Approved
0.5922 Remote Similarity NPD1738 Approved
0.5921 Remote Similarity NPD4834 Discontinued
0.5882 Remote Similarity NPD5771 Approved
0.5882 Remote Similarity NPD3982 Approved
0.5882 Remote Similarity NPD3980 Approved
0.5842 Remote Similarity NPD4543 Discontinued
0.5769 Remote Similarity NPD5964 Phase 2
0.5769 Remote Similarity NPD5963 Phase 2
0.5758 Remote Similarity NPD4146 Approved
0.5758 Remote Similarity NPD4145 Approved
0.5743 Remote Similarity NPD5915 Approved
0.5728 Remote Similarity NPD2878 Approved
0.5728 Remote Similarity NPD5769 Clinical (unspecified phase)
0.5679 Remote Similarity NPD628 Phase 3
0.5679 Remote Similarity NPD627 Approved
0.5679 Remote Similarity NPD626 Phase 3
0.5679 Remote Similarity NPD625 Approved
0.5667 Remote Similarity NPD4243 Approved
0.5658 Remote Similarity NPD5379 Clinical (unspecified phase)
0.5657 Remote Similarity NPD3099 Discontinued
0.5644 Remote Similarity NPD771 Phase 3
0.5641 Remote Similarity NPD5793 Discontinued
0.5625 Remote Similarity NPD3727 Discontinued
0.5619 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5607 Remote Similarity NPD1946 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   11772257
ChEMBL   CHEMBL371125
ZINC  

Physicochemical Properties

Molecular Weight:  342.30
ALogP:  -0.0183
MLogP:  3.77
XLogP:  4.76
# Rotatable Bonds:  5
Polar Surface Area:  15.27
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  25

Download Data

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