Natural Product: NPC185547

Natural Product ID:  NPC185547
Common Name:   (1As,1Bs,3R,4S,5As,6As)-3-(1-Hydroxy-1-Methyl-Ethyl)-1A,5A-Dimethyl-Decahydro-Cyclopropa[A]Inden-4-Ol
IUPAC Name:   (1aS,1bS,3R,4S,5aS,6aS)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-1,1b,2,3,4,5,6,6a-octahydrocyclopropa[a]inden-4-ol
Synonyms:  
Molecular Formula:   C15H26O2
Standard InCHIKey:  QRDWGAFJTAQHKE-QIWTVSAUSA-N
Standard InCHI:  InChI=1S/C15H26O2/c1-13(2,17)10-5-12-14(3,8-11(10)16)6-9-7-15(9,12)4/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11+,12+,14+,15+/m1/s1
Canonical SMILES:  O[C@H]1C[C@]2(C)C[C@H]3[C@@]([C@H]2C[C@H]1C(O)(C)C)(C3)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
NPO26573 Artemisia umbelliformis Species Asteraceae Eukaryota UNPD*
NPO26307 Viburnum ayavacense Species Adoxaceae Eukaryota UNPD*
NPO5560 Castor fiber Species Castoridae Eukaryota UNPD*
NPO28 Cutleria multifida Species Cutleriaceae Eukaryota UNPD*
NPO6515 Juglans sinensis Species Juglandaceae Eukaryota UNPD*
NPO4636 Onopordum anatolicum Species Asteraceae Eukaryota UNPD*
NPO941 Tiliacora triandra Species Menispermaceae Eukaryota UNPD*
NPO3731 Salix japonica Species Salicaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT169 Cell Line B16-F10 Mus musculus IC50 > 10000 nM 22305494
NPT1171 Cell Line HEp-2 Homo sapiens IC50 = 4220 nM 22305494
NPT83 Cell Line MCF7 Homo sapiens IC50 = 1810 nM 22305494
NPT2 Others Unspecified IC50 = 1130 nM 22305494

  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 NPC185547 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 NPC95804
0.8889 High Similarity NPC473230
0.8889 High Similarity NPC475884
0.8615 High Similarity NPC241085
0.8615 High Similarity NPC299948
0.8615 High Similarity NPC470830
0.8571 High Similarity NPC474380
0.8571 High Similarity NPC41577
0.8571 High Similarity NPC473276
0.8462 Intermediate Similarity NPC474756
0.8413 Intermediate Similarity NPC69149
0.8361 Intermediate Similarity NPC95958
0.8358 Intermediate Similarity NPC195530
0.8358 Intermediate Similarity NPC473279
0.8333 Intermediate Similarity NPC107919
0.8308 Intermediate Similarity NPC48079
0.8305 Intermediate Similarity NPC471269
0.8254 Intermediate Similarity NPC236099
0.8254 Intermediate Similarity NPC209686
0.8254 Intermediate Similarity NPC114891
0.8254 Intermediate Similarity NPC249078
0.8235 Intermediate Similarity NPC473238
0.8235 Intermediate Similarity NPC472341
0.8182 Intermediate Similarity NPC472741
0.8154 Intermediate Similarity NPC142712
0.8136 Intermediate Similarity NPC32222
0.8136 Intermediate Similarity NPC202146
0.8136 Intermediate Similarity NPC53209
0.8116 Intermediate Similarity NPC478130
0.8095 Intermediate Similarity NPC71460
0.8095 Intermediate Similarity NPC148174
0.8095 Intermediate Similarity NPC218585
0.806 Intermediate Similarity NPC254037
0.806 Intermediate Similarity NPC66407
0.806 Intermediate Similarity NPC129829
0.8033 Intermediate Similarity NPC135438
0.8033 Intermediate Similarity NPC291147
0.8033 Intermediate Similarity NPC29976
0.8033 Intermediate Similarity NPC236588
0.8033 Intermediate Similarity NPC150713
0.8 Intermediate Similarity NPC472946
0.7941 Intermediate Similarity NPC231945
0.7941 Intermediate Similarity NPC282454
0.7941 Intermediate Similarity NPC192192
0.7917 Intermediate Similarity NPC147993
0.7917 Intermediate Similarity NPC471769
0.7903 Intermediate Similarity NPC47663
0.7887 Intermediate Similarity NPC470145
0.7879 Intermediate Similarity NPC44122
0.7869 Intermediate Similarity NPC3025
0.7857 Intermediate Similarity NPC10476
0.7857 Intermediate Similarity NPC192501
0.7857 Intermediate Similarity NPC304499
0.7857 Intermediate Similarity NPC228994
0.7857 Intermediate Similarity NPC475458
0.7846 Intermediate Similarity NPC281540
0.7846 Intermediate Similarity NPC167995
0.7846 Intermediate Similarity NPC118937
0.7846 Intermediate Similarity NPC219940
0.7846 Intermediate Similarity NPC159654
0.7826 Intermediate Similarity NPC109457
0.7826 Intermediate Similarity NPC252182
0.7826 Intermediate Similarity NPC100586
0.7826 Intermediate Similarity NPC157422
0.7826 Intermediate Similarity NPC127283
0.7826 Intermediate Similarity NPC8004
0.7826 Intermediate Similarity NPC187471
0.7826 Intermediate Similarity NPC470071
0.7826 Intermediate Similarity NPC131506
0.7826 Intermediate Similarity NPC1340
0.7826 Intermediate Similarity NPC127094
0.7826 Intermediate Similarity NPC157777
0.7808 Intermediate Similarity NPC269333
0.7808 Intermediate Similarity NPC287452
0.7794 Intermediate Similarity NPC477820
0.7778 Intermediate Similarity NPC475031
0.7778 Intermediate Similarity NPC476233
0.7761 Intermediate Similarity NPC63190
0.7746 Intermediate Similarity NPC196136
0.7746 Intermediate Similarity NPC158208
0.7746 Intermediate Similarity NPC230704
0.7746 Intermediate Similarity NPC317242
0.7746 Intermediate Similarity NPC243027
0.7746 Intermediate Similarity NPC70982
0.7746 Intermediate Similarity NPC273366
0.7746 Intermediate Similarity NPC186851
0.7714 Intermediate Similarity NPC153719
0.7705 Intermediate Similarity NPC277917
0.7705 Intermediate Similarity NPC283655
0.7705 Intermediate Similarity NPC178223
0.7705 Intermediate Similarity NPC89069
0.7705 Intermediate Similarity NPC166894
0.7681 Intermediate Similarity NPC63588
0.7681 Intermediate Similarity NPC232925
0.7681 Intermediate Similarity NPC251201
0.7671 Intermediate Similarity NPC472342
0.7639 Intermediate Similarity NPC163597
0.7627 Intermediate Similarity NPC307022
0.7619 Intermediate Similarity NPC475515
0.7619 Intermediate Similarity NPC476735
0.7619 Intermediate Similarity NPC87296
0.7619 Intermediate Similarity NPC215671
0.7606 Intermediate Similarity NPC145552
0.7606 Intermediate Similarity NPC49168
0.7606 Intermediate Similarity NPC254509
0.7606 Intermediate Similarity NPC477508
0.7606 Intermediate Similarity NPC196358
0.7606 Intermediate Similarity NPC5046
0.7571 Intermediate Similarity NPC478103
0.7544 Intermediate Similarity NPC147343
0.7544 Intermediate Similarity NPC176309
0.7544 Intermediate Similarity NPC223468
0.7544 Intermediate Similarity NPC198540
0.7544 Intermediate Similarity NPC84030
0.7544 Intermediate Similarity NPC287550
0.7534 Intermediate Similarity NPC185915
0.7534 Intermediate Similarity NPC133596
0.7534 Intermediate Similarity NPC192046
0.7534 Intermediate Similarity NPC302578
0.7534 Intermediate Similarity NPC331618
0.7534 Intermediate Similarity NPC257191
0.7534 Intermediate Similarity NPC11907
0.7534 Intermediate Similarity NPC105208
0.7534 Intermediate Similarity NPC477227
0.7534 Intermediate Similarity NPC128951
0.75 Intermediate Similarity NPC3403
0.75 Intermediate Similarity NPC91387
0.75 Intermediate Similarity NPC231680
0.75 Intermediate Similarity NPC139765
0.75 Intermediate Similarity NPC270306
0.75 Intermediate Similarity NPC200243
0.75 Intermediate Similarity NPC475388
0.75 Intermediate Similarity NPC131584
0.7467 Intermediate Similarity NPC16449
0.7465 Intermediate Similarity NPC476422
0.7465 Intermediate Similarity NPC470610
0.7465 Intermediate Similarity NPC232112
0.7465 Intermediate Similarity NPC195489
0.7463 Intermediate Similarity NPC190827
0.7463 Intermediate Similarity NPC260116
0.7463 Intermediate Similarity NPC243469
0.7463 Intermediate Similarity NPC475943
0.7463 Intermediate Similarity NPC80463
0.7463 Intermediate Similarity NPC300442
0.7432 Intermediate Similarity NPC67657
0.7432 Intermediate Similarity NPC31828
0.7432 Intermediate Similarity NPC18857
0.7419 Intermediate Similarity NPC300189
0.7397 Intermediate Similarity NPC91573
0.7397 Intermediate Similarity NPC78067
0.7397 Intermediate Similarity NPC278091
0.7397 Intermediate Similarity NPC93662
0.7377 Intermediate Similarity NPC36002
0.7377 Intermediate Similarity NPC102336
0.7368 Intermediate Similarity NPC12933
0.7361 Intermediate Similarity NPC48795
0.7333 Intermediate Similarity NPC477282
0.7333 Intermediate Similarity NPC81074
0.7324 Intermediate Similarity NPC111234
0.7324 Intermediate Similarity NPC320549
0.7324 Intermediate Similarity NPC156277
0.7324 Intermediate Similarity NPC151018
0.7324 Intermediate Similarity NPC58057
0.7324 Intermediate Similarity NPC89310
0.7313 Intermediate Similarity NPC128608
0.7313 Intermediate Similarity NPC94897
0.7313 Intermediate Similarity NPC101128
0.7297 Intermediate Similarity NPC64081
0.7297 Intermediate Similarity NPC23884
0.7297 Intermediate Similarity NPC264602
0.7297 Intermediate Similarity NPC474574
0.7288 Intermediate Similarity NPC127997
0.7288 Intermediate Similarity NPC95969
0.7286 Intermediate Similarity NPC213178
0.7286 Intermediate Similarity NPC6120
0.7286 Intermediate Similarity NPC99264
0.7286 Intermediate Similarity NPC327728
0.7286 Intermediate Similarity NPC470833
0.7286 Intermediate Similarity NPC131892
0.726 Intermediate Similarity NPC472952
0.726 Intermediate Similarity NPC240235
0.726 Intermediate Similarity NPC185536
0.726 Intermediate Similarity NPC174964
0.726 Intermediate Similarity NPC97534
0.726 Intermediate Similarity NPC212879
0.726 Intermediate Similarity NPC212733
0.726 Intermediate Similarity NPC231256
0.726 Intermediate Similarity NPC178383
0.726 Intermediate Similarity NPC104387
0.726 Intermediate Similarity NPC472950
0.726 Intermediate Similarity NPC195155
0.7246 Intermediate Similarity NPC269077
0.7246 Intermediate Similarity NPC253303
0.7246 Intermediate Similarity NPC185874
0.7246 Intermediate Similarity NPC139207
0.7237 Intermediate Similarity NPC66766
0.7237 Intermediate Similarity NPC117137
0.7237 Intermediate Similarity NPC477851
0.7222 Intermediate Similarity NPC201373
0.7222 Intermediate Similarity NPC253805

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC185547 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
0.8333 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7681 Intermediate Similarity NPD4787 Phase 1
0.7544 Intermediate Similarity NPD384 Approved
0.7544 Intermediate Similarity NPD385 Approved
0.7324 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7324 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7286 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7286 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7206 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.7162 Intermediate Similarity NPD6117 Approved
0.7123 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7067 Intermediate Similarity NPD6116 Phase 1
0.7027 Intermediate Similarity NPD3703 Phase 2
0.7013 Intermediate Similarity NPD7525 Registered
0.6974 Remote Similarity NPD6118 Approved
0.6974 Remote Similarity NPD6114 Approved
0.6974 Remote Similarity NPD6115 Approved
0.6974 Remote Similarity NPD6697 Approved
0.6901 Remote Similarity NPD5360 Phase 3
0.6901 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6812 Remote Similarity NPD371 Approved
0.6806 Remote Similarity NPD3698 Phase 2
0.6795 Remote Similarity NPD4748 Discontinued
0.678 Remote Similarity NPD388 Approved
0.678 Remote Similarity NPD386 Approved
0.6712 Remote Similarity NPD4245 Approved
0.6712 Remote Similarity NPD4244 Approved
0.6712 Remote Similarity NPD4789 Approved
0.6667 Remote Similarity NPD6705 Phase 1
0.6622 Remote Similarity NPD4758 Discontinued
0.6582 Remote Similarity NPD6928 Phase 2
0.6579 Remote Similarity NPD7339 Approved
0.6579 Remote Similarity NPD6942 Approved
0.6538 Remote Similarity NPD3671 Phase 1
0.6494 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6447 Remote Similarity NPD6926 Approved
0.6447 Remote Similarity NPD6924 Approved
0.6386 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6364 Remote Similarity NPD3702 Approved
0.6282 Remote Similarity NPD6933 Approved
0.625 Remote Similarity NPD7645 Phase 2
0.6173 Remote Similarity NPD6930 Phase 2
0.6173 Remote Similarity NPD6931 Approved
0.6164 Remote Similarity NPD4224 Phase 2
0.6125 Remote Similarity NPD5364 Discontinued
0.6118 Remote Similarity NPD3618 Phase 1
0.6092 Remote Similarity NPD5328 Approved
0.6071 Remote Similarity NPD4786 Approved
0.6067 Remote Similarity NPD4202 Approved
0.6049 Remote Similarity NPD6929 Approved
0.6047 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6029 Remote Similarity NPD586 Phase 1
0.6024 Remote Similarity NPD3667 Approved
0.6023 Remote Similarity NPD6700 Approved
0.6023 Remote Similarity NPD6701 Clinical (unspecified phase)
0.6 Remote Similarity NPD6932 Approved
0.5978 Remote Similarity NPD4755 Approved
0.5976 Remote Similarity NPD7509 Discontinued
0.5974 Remote Similarity NPD7150 Approved
0.5974 Remote Similarity NPD6081 Approved
0.5974 Remote Similarity NPD7151 Approved
0.5974 Remote Similarity NPD4243 Approved
0.5974 Remote Similarity NPD7152 Approved
0.5955 Remote Similarity NPD6079 Approved
0.5955 Remote Similarity NPD6702 Approved
0.5955 Remote Similarity NPD6703 Approved
0.5952 Remote Similarity NPD6695 Phase 3
0.5952 Remote Similarity NPD4788 Approved
0.5921 Remote Similarity NPD6922 Approved
0.5921 Remote Similarity NPD6923 Approved
0.5904 Remote Similarity NPD6902 Approved
0.5889 Remote Similarity NPD8171 Discontinued
0.5882 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5854 Remote Similarity NPD6683 Phase 2
0.5851 Remote Similarity NPD5285 Approved
0.5851 Remote Similarity NPD5286 Approved
0.5851 Remote Similarity NPD4696 Approved
0.5851 Remote Similarity NPD4700 Approved
0.5844 Remote Similarity NPD7143 Approved
0.5844 Remote Similarity NPD7144 Approved
0.5823 Remote Similarity NPD4784 Approved
0.5823 Remote Similarity NPD4785 Approved
0.5823 Remote Similarity NPD1811 Approved
0.5823 Remote Similarity NPD1810 Approved
0.5814 Remote Similarity NPD6893 Approved
0.5802 Remote Similarity NPD5776 Phase 2
0.5802 Remote Similarity NPD6925 Approved
0.5789 Remote Similarity NPD1700 Approved
0.5789 Remote Similarity NPD4159 Approved
0.5783 Remote Similarity NPD7514 Phase 3
0.5778 Remote Similarity NPD8034 Phase 2
0.5778 Remote Similarity NPD8035 Phase 2
0.5775 Remote Similarity NPD3198 Approved
0.5769 Remote Similarity NPD5777 Approved
0.575 Remote Similarity NPD5275 Approved
0.575 Remote Similarity NPD4190 Phase 3
0.5732 Remote Similarity NPD7145 Approved
0.573 Remote Similarity NPD4753 Phase 2
0.5729 Remote Similarity NPD5226 Approved
0.5729 Remote Similarity NPD5224 Approved
0.5729 Remote Similarity NPD5225 Approved
0.5729 Remote Similarity NPD5211 Phase 2
0.5729 Remote Similarity NPD4633 Approved
0.5699 Remote Similarity NPD5222 Approved
0.5699 Remote Similarity NPD4697 Phase 3
0.5699 Remote Similarity NPD5221 Approved
0.5699 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5698 Remote Similarity NPD3665 Phase 1
0.5698 Remote Similarity NPD3666 Approved
0.5698 Remote Similarity NPD3133 Approved
0.5682 Remote Similarity NPD7524 Approved
0.5682 Remote Similarity NPD7750 Discontinued
0.567 Remote Similarity NPD5175 Approved
0.567 Remote Similarity NPD5174 Approved
0.5663 Remote Similarity NPD4195 Approved
0.5645 Remote Similarity NPD367 Approved
0.5638 Remote Similarity NPD7920 Phase 3
0.5638 Remote Similarity NPD5173 Approved
0.5638 Remote Similarity NPD7919 Phase 3
0.5625 Remote Similarity NPD5223 Approved
0.5612 Remote Similarity NPD5141 Approved

Structure

External Identifiers

PubChem CID   57396552
ChEMBL   CHEMBL1956944
ZINC  

Physicochemical Properties

Molecular Weight:  238.19
ALogP:  0.1916
MLogP:  2.89
XLogP:  4.364
# Rotatable Bonds:  7
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  17

Download Data

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