Natural Product: NPC31330

Natural Product ID:  NPC31330
Common Name:   Elatol
IUPAC Name:   (3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol
Synonyms:   Elatol
Molecular Formula:   C15H22BrClO
Standard InCHIKey:  HZKGRCIKQBHSNA-KCQAQPDRSA-N
Standard InCHI:  InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h12-13,18H,2,5-8H2,1,3-4H3/t12-,13-,15+/m0/s1
Canonical SMILES:  O[C@H]1CC(=C)[C@@]2(C([C@H]1Br)(C)C)CCC(=C(C2)Cl)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
NPO5527 Ligularia atroviolacea Species Asteraceae Eukaryota UNPD*
NPO10341 Pseudogymnoascus pannorum Species Pseudeurotiaceae Eukaryota UNPD*
NPO27669 Sarcococca ruscifolia Species Buxaceae Eukaryota UNPD*
NPO2329 Scutellaria glabra Species Lamiaceae Eukaryota UNPD*
NPO15600 Trifolium pannonicum Species Fabaceae Eukaryota UNPD*
NPO4545 Canavalia gladiata Species Fabaceae Eukaryota UNPD*
NPO11971 Laurencia microcladia Species Rhodomelaceae Eukaryota UNPD*
NPO8821 Delphinium dictyocarpum Species Ranunculaceae Eukaryota UNPD*
NPO27650 Doliocarpus amazonicus Species Dilleniaceae Eukaryota UNPD*
NPO27592 Nicotiana tomentosa Species Solanaceae Eukaryota UNPD*
NPO666 Cymbidium aloifolium Species Orchidaceae Eukaryota UNPD*
NPO1054 Peucedanum graveolens Species Apiaceae Eukaryota UNPD*
NPO26923 Baccharis trinervis Species Asteraceae Eukaryota UNPD*
NPO14161 Streptomyces toxytricini Species Streptomycetaceae Bacteria UNPD*
NPO27811 Tovomita mangle Species Clusiaceae Eukaryota UNPD*
NPO18850 Aplysia dactylomela Species Aplysiidae Eukaryota PMID[16309323]
NPO18850 Aplysia dactylomela Species Aplysiidae Eukaryota Tenerife PMID[10924166]
NPO18850 Aplysia dactylomela Species Aplysiidae Eukaryota PMID[22220686]
NPO2491 Laurencia obtusa Species Rhodomelaceae Eukaryota UNPD*
NPO1221 Juniperus serawschanica Species Cupressaceae Eukaryota UNPD*
NPO27755 Helleborus odorus Species Ranunculaceae Eukaryota UNPD*
NPO13493 Mauremys reevesii Species Geoemydidae Eukaryota UNPD*
NPO27690 Cochlearia arctica Species Brassicaceae Eukaryota UNPD*
NPO18938 Ladeania juncea Species Fabaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 < 1 ug/ml 10924166
NPT65 Cell Line HepG2 Homo sapiens IC50 < 1 ug/ml 10924166
NPT83 Cell Line MCF7 Homo sapiens IC50 < 1 ug/ml 10924166
NPT1230 Organism Bacillus megaterium Bacillus megaterium IZ = 2 mm 10924166
NPT1231 Organism Microbotryum violaceum Microbotryum violaceum IZ = 3 mm 10924166
NPT637 Organism Fusarium oxysporum Fusarium oxysporum IZ = 7 mm 10924166
NPT1232 Organism Eurotium repens Eurotium repens IZ = 25 mm 10924166
NPT1233 Organism Mycotypha microspora Mycotypha microspora IZ = 25 mm 10924166
NPT176 Organism Artemia salina Artemia salina Activity = 100 % 10924166
NPT839 Cell Line L6 Rattus norvegicus MIC = 3.3 ug/ml 10924166
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 0.92 ug/ml 10924166
NPT1034 Cell Line Lu1 Homo sapiens IC50 > 25 ug/ml 10924166
NPT91 Cell Line KB Homo sapiens IC50 > 25 ug/ml 10924166
NPT133 Cell Line ZR-75-1 Homo sapiens IC50 > 25 ug/ml 10924166
NPT81 Cell Line A549 Homo sapiens IC50 = 0.1 ug/ml 10924166
NPT139 Cell Line HT-29 Homo sapiens IC50 = 0.1 ug/ml 10924166
NPT2 Others Unspecified IC50 = 0.1 ug/ml 10924166
NPT168 Cell Line P388 Mus musculus IC50 = 1 ug/ml 10924166
NPT165 Cell Line HeLa Homo sapiens IC50 = 4100 nM 16309323
NPT165 Cell Line HeLa Homo sapiens IC50 = 1300 nM 16309323
NPT1171 Cell Line HEp-2 Homo sapiens IC50 = 2400 nM 16309323
NPT1171 Cell Line HEp-2 Homo sapiens IC50 = 2000 nM 16309323
NPT189 Cell Line Vero Chlorocebus aethiops IC50 = 2300 nM 16309323
NPT189 Cell Line Vero Chlorocebus aethiops IC50 = 25000 nM 16309323
NPT1231 Organism Microbotryum violaceum Microbotryum violaceum IZ = 3 mm 9358636
NPT1233 Organism Mycotypha microspora Mycotypha microspora IZ = 25 mm 9358636
NPT1232 Organism Eurotium repens Eurotium repens IZ = 25 mm 9358636
NPT637 Organism Fusarium oxysporum Fusarium oxysporum IZ = 7 mm 9358636
NPT1230 Organism Bacillus megaterium Bacillus megaterium IZ = 2 mm 9358636
NPT19 Organism Escherichia coli Escherichia coli IZ = 0 mm 9358636
NPT1234 Organism Chlorella fusca Chlorella fusca IZ = 0 mm 9358636
NPT314 Organism Bacillus cereus Bacillus cereus MIC > 50 ug/ml 22220686

  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 NPC31330 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
0.9189 High Similarity NPC35397
0.9189 High Similarity NPC474946
0.8961 High Similarity NPC83436
0.859 High Similarity NPC215307
0.859 High Similarity NPC274750
0.8519 High Similarity NPC97491
0.8519 High Similarity NPC273356
0.8415 Intermediate Similarity NPC282598
0.8375 Intermediate Similarity NPC113024
0.8272 Intermediate Similarity NPC311891
0.7875 Intermediate Similarity NPC30575
0.7711 Intermediate Similarity NPC15714
0.7701 Intermediate Similarity NPC109900
0.759 Intermediate Similarity NPC476603
0.7468 Intermediate Similarity NPC92801
0.7436 Intermediate Similarity NPC96484
0.7436 Intermediate Similarity NPC208999
0.7416 Intermediate Similarity NPC188896
0.7229 Intermediate Similarity NPC61080
0.7222 Intermediate Similarity NPC76909
0.716 Intermediate Similarity NPC164022
0.7143 Intermediate Similarity NPC224552
0.7143 Intermediate Similarity NPC239453
0.7128 Intermediate Similarity NPC299714
0.7128 Intermediate Similarity NPC257510
0.7111 Intermediate Similarity NPC174273
0.7073 Intermediate Similarity NPC182717
0.7073 Intermediate Similarity NPC476609
0.7073 Intermediate Similarity NPC471799
0.7037 Intermediate Similarity NPC145498
0.7033 Intermediate Similarity NPC131453
0.7024 Intermediate Similarity NPC265588
0.6988 Remote Similarity NPC471797
0.6988 Remote Similarity NPC100334
0.6988 Remote Similarity NPC243342
0.6988 Remote Similarity NPC477138
0.6977 Remote Similarity NPC129501
0.6962 Remote Similarity NPC202017
0.6962 Remote Similarity NPC473929
0.6951 Remote Similarity NPC242001
0.6951 Remote Similarity NPC167706
0.6951 Remote Similarity NPC110799
0.6951 Remote Similarity NPC242992
0.6941 Remote Similarity NPC471798
0.6932 Remote Similarity NPC215175
0.6923 Remote Similarity NPC144650
0.6923 Remote Similarity NPC225415
0.6923 Remote Similarity NPC290367
0.6923 Remote Similarity NPC68656
0.6923 Remote Similarity NPC96793
0.6923 Remote Similarity NPC323424
0.6914 Remote Similarity NPC474248
0.6905 Remote Similarity NPC28657
0.6905 Remote Similarity NPC288035
0.6905 Remote Similarity NPC476605
0.6905 Remote Similarity NPC66566
0.6905 Remote Similarity NPC121744
0.6905 Remote Similarity NPC22105
0.6905 Remote Similarity NPC230301
0.6905 Remote Similarity NPC257347
0.6905 Remote Similarity NPC285893
0.6905 Remote Similarity NPC304309
0.6905 Remote Similarity NPC471723
0.6905 Remote Similarity NPC118508
0.6905 Remote Similarity NPC134847
0.6905 Remote Similarity NPC141071
0.6905 Remote Similarity NPC322353
0.6905 Remote Similarity NPC291503
0.6905 Remote Similarity NPC162742
0.6905 Remote Similarity NPC477923
0.6905 Remote Similarity NPC136188
0.6889 Remote Similarity NPC313115
0.6867 Remote Similarity NPC220939
0.6867 Remote Similarity NPC265485
0.686 Remote Similarity NPC99168
0.686 Remote Similarity NPC474989
0.686 Remote Similarity NPC22955
0.686 Remote Similarity NPC470396
0.686 Remote Similarity NPC275910
0.6835 Remote Similarity NPC208198
0.6835 Remote Similarity NPC11555
0.6835 Remote Similarity NPC60837
0.6835 Remote Similarity NPC282619
0.6835 Remote Similarity NPC172613
0.6835 Remote Similarity NPC2728
0.6829 Remote Similarity NPC34834
0.6824 Remote Similarity NPC189883
0.6824 Remote Similarity NPC73875
0.6824 Remote Similarity NPC107059
0.6824 Remote Similarity NPC122418
0.6824 Remote Similarity NPC265328
0.6824 Remote Similarity NPC96319
0.6824 Remote Similarity NPC290598
0.6824 Remote Similarity NPC120098
0.6824 Remote Similarity NPC134330
0.6824 Remote Similarity NPC470362
0.6824 Remote Similarity NPC46160
0.6824 Remote Similarity NPC477925
0.6824 Remote Similarity NPC274079
0.6824 Remote Similarity NPC113733
0.6824 Remote Similarity NPC129165
0.6824 Remote Similarity NPC27765
0.6824 Remote Similarity NPC30590
0.6824 Remote Similarity NPC240604
0.6824 Remote Similarity NPC321381
0.6824 Remote Similarity NPC106364
0.6824 Remote Similarity NPC300324
0.6824 Remote Similarity NPC202642
0.6824 Remote Similarity NPC321016
0.6795 Remote Similarity NPC83200
0.679 Remote Similarity NPC276616
0.6786 Remote Similarity NPC469534
0.6786 Remote Similarity NPC469593
0.6786 Remote Similarity NPC91858
0.6786 Remote Similarity NPC469533
0.6782 Remote Similarity NPC53744
0.6782 Remote Similarity NPC291379
0.675 Remote Similarity NPC475897
0.6747 Remote Similarity NPC477792
0.6747 Remote Similarity NPC23954
0.6744 Remote Similarity NPC91594
0.6744 Remote Similarity NPC318495
0.6744 Remote Similarity NPC34019
0.6744 Remote Similarity NPC34177
0.6744 Remote Similarity NPC198968
0.6744 Remote Similarity NPC214570
0.6744 Remote Similarity NPC472805
0.6744 Remote Similarity NPC101475
0.6744 Remote Similarity NPC155986
0.6744 Remote Similarity NPC40394
0.6744 Remote Similarity NPC157996
0.6744 Remote Similarity NPC477924
0.6744 Remote Similarity NPC90979
0.6709 Remote Similarity NPC101128
0.6706 Remote Similarity NPC34700
0.6706 Remote Similarity NPC138374
0.6701 Remote Similarity NPC156912
0.6667 Remote Similarity NPC307965
0.6667 Remote Similarity NPC68443
0.6667 Remote Similarity NPC253303
0.6667 Remote Similarity NPC185874
0.6667 Remote Similarity NPC476314
0.6667 Remote Similarity NPC196753
0.6667 Remote Similarity NPC473943
0.6667 Remote Similarity NPC96962
0.6667 Remote Similarity NPC197805
0.6667 Remote Similarity NPC98386
0.6667 Remote Similarity NPC167891
0.6667 Remote Similarity NPC79576
0.6667 Remote Similarity NPC76931
0.6667 Remote Similarity NPC139207
0.6667 Remote Similarity NPC194208
0.6667 Remote Similarity NPC171225
0.6667 Remote Similarity NPC186191
0.6667 Remote Similarity NPC477522
0.6667 Remote Similarity NPC269077
0.6667 Remote Similarity NPC318136
0.6667 Remote Similarity NPC474140
0.6667 Remote Similarity NPC18603
0.6667 Remote Similarity NPC230295
0.6667 Remote Similarity NPC201373
0.6667 Remote Similarity NPC300499
0.6667 Remote Similarity NPC179024
0.6667 Remote Similarity NPC158662
0.6667 Remote Similarity NPC474216
0.6667 Remote Similarity NPC83351
0.6667 Remote Similarity NPC282694
0.6667 Remote Similarity NPC178852
0.6667 Remote Similarity NPC253807
0.6667 Remote Similarity NPC87604
0.6667 Remote Similarity NPC205455
0.6667 Remote Similarity NPC114651
0.6633 Remote Similarity NPC34732
0.6633 Remote Similarity NPC92231
0.663 Remote Similarity NPC76164
0.663 Remote Similarity NPC153699
0.6629 Remote Similarity NPC473420
0.6629 Remote Similarity NPC476646
0.6629 Remote Similarity NPC474531
0.6628 Remote Similarity NPC476607
0.6628 Remote Similarity NPC106432
0.6628 Remote Similarity NPC237460
0.6628 Remote Similarity NPC476606
0.6628 Remote Similarity NPC253190
0.6625 Remote Similarity NPC287339
0.6591 Remote Similarity NPC84694
0.6591 Remote Similarity NPC143182
0.6591 Remote Similarity NPC209430
0.6591 Remote Similarity NPC476610
0.6591 Remote Similarity NPC472463
0.6591 Remote Similarity NPC28862
0.6591 Remote Similarity NPC1319
0.6591 Remote Similarity NPC47982
0.6591 Remote Similarity NPC328714
0.6591 Remote Similarity NPC81306
0.6591 Remote Similarity NPC30986
0.6591 Remote Similarity NPC109546
0.6588 Remote Similarity NPC476366
0.6588 Remote Similarity NPC306727
0.6588 Remote Similarity NPC201048

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC31330 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
0.6905 Remote Similarity NPD7339 Approved
0.6905 Remote Similarity NPD6942 Approved
0.6824 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6591 Remote Similarity NPD7645 Phase 2
0.6395 Remote Similarity NPD6926 Approved
0.6395 Remote Similarity NPD6924 Approved
0.6374 Remote Similarity NPD3667 Approved
0.6353 Remote Similarity NPD7151 Approved
0.6353 Remote Similarity NPD7152 Approved
0.6353 Remote Similarity NPD7150 Approved
0.6333 Remote Similarity NPD7525 Registered
0.6333 Remote Similarity NPD4748 Discontinued
0.6322 Remote Similarity NPD8264 Approved
0.631 Remote Similarity NPD6923 Approved
0.631 Remote Similarity NPD6922 Approved
0.625 Remote Similarity NPD6933 Approved
0.6237 Remote Similarity NPD4786 Approved
0.6235 Remote Similarity NPD7143 Approved
0.6235 Remote Similarity NPD7144 Approved
0.6154 Remote Similarity NPD7509 Discontinued
0.6105 Remote Similarity NPD3618 Phase 1
0.6044 Remote Similarity NPD6929 Approved
0.6042 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6023 Remote Similarity NPD4784 Approved
0.6023 Remote Similarity NPD4785 Approved
0.5978 Remote Similarity NPD6931 Approved
0.5978 Remote Similarity NPD6930 Phase 2
0.5977 Remote Similarity NPD4243 Approved
0.5918 Remote Similarity NPD5328 Approved
0.5897 Remote Similarity NPD342 Phase 1
0.5895 Remote Similarity NPD3666 Approved
0.5895 Remote Similarity NPD3133 Approved
0.5895 Remote Similarity NPD3665 Phase 1
0.5854 Remote Similarity NPD368 Approved
0.5824 Remote Similarity NPD5776 Phase 2
0.5824 Remote Similarity NPD6925 Approved
0.5824 Remote Similarity NPD6932 Approved
0.58 Remote Similarity NPD7515 Phase 2
0.58 Remote Similarity NPD6079 Approved
0.5789 Remote Similarity NPD6695 Phase 3
0.578 Remote Similarity NPD5168 Approved
0.5778 Remote Similarity NPD4190 Phase 3
0.5778 Remote Similarity NPD5275 Approved
0.5761 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5761 Remote Similarity NPD7145 Approved
0.5743 Remote Similarity NPD4202 Approved
0.5729 Remote Similarity NPD3668 Phase 3
0.5729 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5699 Remote Similarity NPD6683 Phase 2
0.5676 Remote Similarity NPD5169 Approved
0.567 Remote Similarity NPD6893 Approved
0.5638 Remote Similarity NPD7514 Phase 3
0.5638 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5638 Remote Similarity NPD7332 Phase 2
0.5636 Remote Similarity NPD5128 Approved
0.5625 Remote Similarity NPD5127 Approved
0.5625 Remote Similarity NPD5215 Approved
0.5625 Remote Similarity NPD5216 Approved
0.5625 Remote Similarity NPD5217 Approved
0.5612 Remote Similarity NPD5279 Phase 3
0.5607 Remote Similarity NPD7632 Discontinued

Structure

External Identifiers

PubChem CID   479931
ChEMBL   CHEMBL464203
ZINC  

Physicochemical Properties

Molecular Weight:  332.05
ALogP:  3.1753
MLogP:  2.78
XLogP:  3.041
# Rotatable Bonds:  6
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  18

Download Data

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