Natural Product: NPC159661

Natural Product ID:  NPC159661
Common Name:   Simonellite
IUPAC Name:   1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthrene
Synonyms:  
Molecular Formula:   C19H24
Standard InCHIKey:  XZDCNNOTTUOTGE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C19H24/c1-13(2)14-7-9-16-15(12-14)8-10-18-17(16)6-5-11-19(18,3)4/h7-10,12-13H,5-6,11H2,1-4H3
Canonical SMILES:  CC(c1ccc2c(c1)ccc1c2CCCC1(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
NPO18892 Salvinia molesta Species Salviniaceae Eukaryota Whole Plants East Texas, USA 2009-2011 PMID[24210499]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens GI50 > 100000 nM 22652254
NPT306 Cell Line PC-3 Homo sapiens GI50 > 100000 nM 22413887
NPT2 Others Unspecified GI50 > 100000 nM 20795741
NPT171 Cell Line MRC5 Homo sapiens GI50 > 100000 nM 20000781
NPT116 Cell Line HL-60 Homo sapiens GI50 > 100000 nM DrugMatrix in vitro pharmacology data
NPT2 Others Unspecified GI50 > 100000 nM 23182091

  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 NPC159661 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
0.9726 High Similarity NPC3190
0.9726 High Similarity NPC249018
0.9189 High Similarity NPC307195
0.9178 High Similarity NPC54269
0.9091 High Similarity NPC315216
0.9054 High Similarity NPC96835
0.9054 High Similarity NPC258492
0.9041 High Similarity NPC226999
0.9041 High Similarity NPC1008
0.9041 High Similarity NPC135433
0.9041 High Similarity NPC280135
0.9041 High Similarity NPC39799
0.9041 High Similarity NPC158028
0.9041 High Similarity NPC193578
0.9041 High Similarity NPC87099
0.8904 High Similarity NPC72670
0.8831 High Similarity NPC66270
0.8831 High Similarity NPC245896
0.8767 High Similarity NPC139416
0.8767 High Similarity NPC213570
0.8767 High Similarity NPC246822
0.8608 High Similarity NPC50063
0.8554 High Similarity NPC60408
0.8493 Intermediate Similarity NPC6107
0.8493 Intermediate Similarity NPC267443
0.84 Intermediate Similarity NPC251490
0.8356 Intermediate Similarity NPC113837
0.8356 Intermediate Similarity NPC289915
0.8356 Intermediate Similarity NPC178527
0.8354 Intermediate Similarity NPC255345
0.8353 Intermediate Similarity NPC298115
0.8219 Intermediate Similarity NPC291066
0.8219 Intermediate Similarity NPC198023
0.8219 Intermediate Similarity NPC32312
0.8219 Intermediate Similarity NPC155172
0.8182 Intermediate Similarity NPC1901
0.8161 Intermediate Similarity NPC220596
0.8161 Intermediate Similarity NPC125226
0.8082 Intermediate Similarity NPC88566
0.8082 Intermediate Similarity NPC113670
0.8082 Intermediate Similarity NPC45756
0.7945 Intermediate Similarity NPC71009
0.7945 Intermediate Similarity NPC22786
0.7945 Intermediate Similarity NPC29680
0.7922 Intermediate Similarity NPC263385
0.7808 Intermediate Similarity NPC248705
0.7808 Intermediate Similarity NPC54368
0.7808 Intermediate Similarity NPC150196
0.7808 Intermediate Similarity NPC246588
0.7808 Intermediate Similarity NPC238023
0.7808 Intermediate Similarity NPC135924
0.7808 Intermediate Similarity NPC310758
0.7808 Intermediate Similarity NPC210849
0.7802 Intermediate Similarity NPC219573
0.7802 Intermediate Similarity NPC185208
0.7717 Intermediate Similarity NPC324602
0.7671 Intermediate Similarity NPC147062
0.7654 Intermediate Similarity NPC110264
0.7619 Intermediate Similarity NPC242628
0.7564 Intermediate Similarity NPC473206
0.7553 Intermediate Similarity NPC221825
0.7534 Intermediate Similarity NPC8235
0.7534 Intermediate Similarity NPC36357
0.7534 Intermediate Similarity NPC114327
0.7534 Intermediate Similarity NPC64270
0.7527 Intermediate Similarity NPC239185
0.7474 Intermediate Similarity NPC136810
0.7474 Intermediate Similarity NPC133809
0.7474 Intermediate Similarity NPC476993
0.7474 Intermediate Similarity NPC128248
0.7473 Intermediate Similarity NPC323420
0.7467 Intermediate Similarity NPC66517
0.7447 Intermediate Similarity NPC134882
0.7447 Intermediate Similarity NPC49994
0.7444 Intermediate Similarity NPC26224
0.7397 Intermediate Similarity NPC65873
0.7397 Intermediate Similarity NPC300345
0.7397 Intermediate Similarity NPC120441
0.7397 Intermediate Similarity NPC212114
0.7368 Intermediate Similarity NPC21211
0.7356 Intermediate Similarity NPC267704
0.7342 Intermediate Similarity NPC297358
0.734 Intermediate Similarity NPC265220
0.734 Intermediate Similarity NPC226041
0.732 Intermediate Similarity NPC19856
0.7292 Intermediate Similarity NPC109514
0.7263 Intermediate Similarity NPC75724
0.726 Intermediate Similarity NPC269586
0.726 Intermediate Similarity NPC198841
0.7253 Intermediate Similarity NPC277277
0.7245 Intermediate Similarity NPC56168
0.7237 Intermediate Similarity NPC200745
0.7215 Intermediate Similarity NPC22760
0.7204 Intermediate Similarity NPC289883
0.7172 Intermediate Similarity NPC243601
0.7172 Intermediate Similarity NPC471186
0.7159 Intermediate Similarity NPC133162
0.7128 Intermediate Similarity NPC472880
0.7128 Intermediate Similarity NPC260233
0.7126 Intermediate Similarity NPC230068
0.7123 Intermediate Similarity NPC277704
0.7123 Intermediate Similarity NPC149436
0.7113 Intermediate Similarity NPC225079
0.71 Intermediate Similarity NPC142326
0.71 Intermediate Similarity NPC94751
0.7097 Intermediate Similarity NPC59677
0.7097 Intermediate Similarity NPC153885
0.7073 Intermediate Similarity NPC212463
0.7059 Intermediate Similarity NPC103488
0.7051 Intermediate Similarity NPC264470
0.7041 Intermediate Similarity NPC239854
0.7033 Intermediate Similarity NPC267262
0.703 Intermediate Similarity NPC21929
0.703 Intermediate Similarity NPC27252
0.703 Intermediate Similarity NPC472979
0.7021 Intermediate Similarity NPC238219
0.6989 Remote Similarity NPC475023
0.6989 Remote Similarity NPC475059
0.6989 Remote Similarity NPC133461
0.6989 Remote Similarity NPC103346
0.6974 Remote Similarity NPC169110
0.6962 Remote Similarity NPC36440
0.6961 Remote Similarity NPC64642
0.6961 Remote Similarity NPC149455
0.6961 Remote Similarity NPC472982
0.6961 Remote Similarity NPC470252
0.6961 Remote Similarity NPC475006
0.6957 Remote Similarity NPC418308
0.6941 Remote Similarity NPC9796
0.6939 Remote Similarity NPC472879
0.6939 Remote Similarity NPC474582
0.6915 Remote Similarity NPC128645
0.6915 Remote Similarity NPC475057
0.6915 Remote Similarity NPC155232
0.6914 Remote Similarity NPC200936
0.6897 Remote Similarity NPC157055
0.6897 Remote Similarity NPC17408
0.6897 Remote Similarity NPC285716
0.6887 Remote Similarity NPC195922
0.6882 Remote Similarity NPC19256
0.6863 Remote Similarity NPC472980
0.6827 Remote Similarity NPC475002
0.6827 Remote Similarity NPC265513
0.6827 Remote Similarity NPC95126
0.6813 Remote Similarity NPC307
0.6813 Remote Similarity NPC160339
0.6809 Remote Similarity NPC470926
0.68 Remote Similarity NPC475939
0.68 Remote Similarity NPC474866
0.68 Remote Similarity NPC471829
0.68 Remote Similarity NPC472691
0.6782 Remote Similarity NPC272260
0.6778 Remote Similarity NPC95429
0.6774 Remote Similarity NPC325709
0.6774 Remote Similarity NPC199567
0.6768 Remote Similarity NPC245927
0.6762 Remote Similarity NPC280789
0.6762 Remote Similarity NPC471189
0.6762 Remote Similarity NPC471188
0.6739 Remote Similarity NPC69057
0.6737 Remote Similarity NPC1682
0.6737 Remote Similarity NPC188844
0.6737 Remote Similarity NPC314690
0.6707 Remote Similarity NPC5324
0.6706 Remote Similarity NPC276699
0.6705 Remote Similarity NPC184030
0.6705 Remote Similarity NPC164449
0.6702 Remote Similarity NPC173413
0.6698 Remote Similarity NPC93287
0.6667 Remote Similarity NPC474695
0.6667 Remote Similarity NPC153308
0.6636 Remote Similarity NPC715
0.6636 Remote Similarity NPC471721
0.6633 Remote Similarity NPC133135
0.6633 Remote Similarity NPC251579
0.6632 Remote Similarity NPC284475
0.663 Remote Similarity NPC243166
0.663 Remote Similarity NPC164526
0.6604 Remote Similarity NPC176279
0.6604 Remote Similarity NPC260323
0.6602 Remote Similarity NPC472700
0.6602 Remote Similarity NPC472699
0.6591 Remote Similarity NPC139901
0.6591 Remote Similarity NPC151405
0.6574 Remote Similarity NPC221275
0.6574 Remote Similarity NPC215419
0.6571 Remote Similarity NPC273837
0.6569 Remote Similarity NPC472221
0.6569 Remote Similarity NPC472222
0.6566 Remote Similarity NPC120393
0.6556 Remote Similarity NPC73637
0.6556 Remote Similarity NPC121478
0.6552 Remote Similarity NPC179726
0.6552 Remote Similarity NPC290638
0.6552 Remote Similarity NPC298023
0.6542 Remote Similarity NPC250323
0.6542 Remote Similarity NPC46940
0.6542 Remote Similarity NPC470253
0.6538 Remote Similarity NPC472695
0.6538 Remote Similarity NPC472696

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC159661 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
0.8415 Intermediate Similarity NPD4544 Approved
0.8082 Intermediate Similarity NPD675 Discontinued
0.7912 Intermediate Similarity NPD5598 Approved
0.7912 Intermediate Similarity NPD5597 Approved
0.7778 Intermediate Similarity NPD3982 Approved
0.7778 Intermediate Similarity NPD2878 Approved
0.7778 Intermediate Similarity NPD3980 Approved
0.7609 Intermediate Similarity NPD3093 Approved
0.7527 Intermediate Similarity NPD3495 Discontinued
0.75 Intermediate Similarity NPD3904 Approved
0.75 Intermediate Similarity NPD3979 Approved
0.75 Intermediate Similarity NPD3903 Approved
0.75 Intermediate Similarity NPD3981 Approved
0.75 Intermediate Similarity NPD6049 Phase 2
0.75 Intermediate Similarity NPD6048 Clinical (unspecified phase)
0.7474 Intermediate Similarity NPD6354 Discontinued
0.7473 Intermediate Similarity NPD4407 Approved
0.7473 Intermediate Similarity NPD4405 Approved
0.7473 Intermediate Similarity NPD4408 Approved
0.7442 Intermediate Similarity NPD4635 Approved
0.7342 Intermediate Similarity NPD1673 Approved
0.7263 Intermediate Similarity NPD5832 Phase 3
0.7209 Intermediate Similarity NPD3035 Approved
0.7204 Intermediate Similarity NPD4545 Approved
0.7204 Intermediate Similarity NPD4542 Approved
0.7191 Intermediate Similarity NPD4636 Approved
0.7191 Intermediate Similarity NPD4409 Approved
0.7191 Intermediate Similarity NPD4406 Approved
0.7191 Intermediate Similarity NPD3099 Discontinued
0.7159 Intermediate Similarity NPD3429 Approved
0.7159 Intermediate Similarity NPD3427 Approved
0.7126 Intermediate Similarity NPD4170 Approved
0.7126 Intermediate Similarity NPD4169 Approved
0.7126 Intermediate Similarity NPD4701 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD3426 Approved
0.7111 Intermediate Similarity NPD3428 Approved
0.7065 Intermediate Similarity NPD3344 Approved
0.7065 Intermediate Similarity NPD3346 Approved
0.7053 Intermediate Similarity NPD6472 Discontinued
0.7053 Intermediate Similarity NPD2895 Discontinued
0.7045 Intermediate Similarity NPD5288 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD2001 Discontinued
0.7033 Intermediate Similarity NPD5675 Discontinued
0.7033 Intermediate Similarity NPD3345 Approved
0.7011 Intermediate Similarity NPD4027 Approved
0.7011 Intermediate Similarity NPD4026 Approved
0.697 Remote Similarity NPD5700 Clinical (unspecified phase)
0.6941 Remote Similarity NPD4144 Approved
0.6941 Remote Similarity NPD4147 Approved
0.6931 Remote Similarity NPD7170 Discontinued
0.6914 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6889 Remote Similarity NPD5916 Discontinued
0.6889 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6882 Remote Similarity NPD5915 Approved
0.6869 Remote Similarity NPD4321 Approved
0.6854 Remote Similarity NPD3971 Phase 1
0.6804 Remote Similarity NPD2487 Clinical (unspecified phase)
0.6782 Remote Similarity NPD1475 Approved
0.6739 Remote Similarity NPD4146 Approved
0.6739 Remote Similarity NPD2002 Discontinued
0.6739 Remote Similarity NPD4145 Approved
0.6737 Remote Similarity NPD7631 Approved
0.6733 Remote Similarity NPD4937 Approved
0.6733 Remote Similarity NPD4936 Approved
0.6705 Remote Similarity NPD260 Discontinued
0.6705 Remote Similarity NPD1617 Discontinued
0.6703 Remote Similarity NPD2205 Approved
0.6703 Remote Similarity NPD2208 Approved
0.6701 Remote Similarity NPD5964 Phase 2
0.6701 Remote Similarity NPD5963 Phase 2
0.6632 Remote Similarity NPD4543 Discontinued
0.6632 Remote Similarity NPD7609 Phase 3
0.6625 Remote Similarity NPD173 Clinical (unspecified phase)
0.6598 Remote Similarity NPD5554 Approved
0.6596 Remote Similarity NPD5656 Clinical (unspecified phase)
0.6593 Remote Similarity NPD5178 Approved
0.6574 Remote Similarity NPD5951 Approved
0.6548 Remote Similarity NPD292 Approved
0.6548 Remote Similarity NPD294 Approved
0.6538 Remote Similarity NPD2342 Discontinued
0.6531 Remote Similarity NPD1989 Approved
0.6531 Remote Similarity NPD2005 Discontinued
0.6517 Remote Similarity NPD914 Suspended
0.65 Remote Similarity NPD4737 Phase 2
0.6495 Remote Similarity NPD1563 Approved
0.6484 Remote Similarity NPD423 Phase 3
0.6484 Remote Similarity NPD1185 Approved
0.6484 Remote Similarity NPD4000 Phase 3
0.6452 Remote Similarity NPD5252 Clinical (unspecified phase)
0.6429 Remote Similarity NPD3772 Phase 3
0.6429 Remote Similarity NPD688 Clinical (unspecified phase)
0.6429 Remote Similarity NPD4094 Approved
0.6421 Remote Similarity NPD771 Phase 3
0.6413 Remote Similarity NPD2539 Approved
0.6413 Remote Similarity NPD2538 Approved
0.64 Remote Similarity NPD4813 Approved
0.64 Remote Similarity NPD4263 Approved
0.6392 Remote Similarity NPD1088 Approved
0.6389 Remote Similarity NPD7635 Approved
0.6383 Remote Similarity NPD1087 Approved
0.6383 Remote Similarity NPD650 Approved
0.6373 Remote Similarity NPD5753 Discontinued
0.6364 Remote Similarity NPD3456 Approved
0.6364 Remote Similarity NPD3458 Approved
0.6364 Remote Similarity NPD3457 Approved
0.6355 Remote Similarity NPD2384 Clinical (unspecified phase)
0.6333 Remote Similarity NPD1507 Clinical (unspecified phase)
0.633 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6316 Remote Similarity NPD1101 Approved
0.63 Remote Similarity NPD713 Clinical (unspecified phase)
0.63 Remote Similarity NPD1566 Phase 3
0.63 Remote Similarity NPD1565 Approved
0.63 Remote Similarity NPD4657 Approved
0.63 Remote Similarity NPD1564 Approved
0.63 Remote Similarity NPD4655 Approved
0.6292 Remote Similarity NPD79 Approved
0.6292 Remote Similarity NPD9564 Approved
0.6292 Remote Similarity NPD9563 Approved
0.6289 Remote Similarity NPD2997 Approved
0.6289 Remote Similarity NPD1239 Approved
0.6289 Remote Similarity NPD2998 Approved
0.6289 Remote Similarity NPD3000 Approved
0.6273 Remote Similarity NPD2508 Discontinued
0.6264 Remote Similarity NPD942 Approved
0.6239 Remote Similarity NPD6858 Approved
0.6239 Remote Similarity NPD7094 Approved
0.6238 Remote Similarity NPD4117 Approved
0.6228 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6224 Remote Similarity NPD1508 Approved
0.6222 Remote Similarity NPD589 Approved
0.6222 Remote Similarity NPD590 Approved
0.6214 Remote Similarity NPD6024 Approved
0.6214 Remote Similarity NPD4735 Approved
0.6214 Remote Similarity NPD6027 Approved
0.6214 Remote Similarity NPD4734 Approved
0.6207 Remote Similarity NPD9594 Approved
0.6207 Remote Similarity NPD9590 Approved
0.6207 Remote Similarity NPD9592 Approved
0.6207 Remote Similarity NPD9588 Approved
0.6207 Remote Similarity NPD9589 Approved
0.6207 Remote Similarity NPD9593 Approved
0.6207 Remote Similarity NPD80 Approved
0.6207 Remote Similarity NPD9591 Approved
0.62 Remote Similarity NPD3832 Clinical (unspecified phase)
0.6195 Remote Similarity NPD5511 Discontinued
0.6186 Remote Similarity NPD4728 Approved
0.6186 Remote Similarity NPD1089 Approved
0.6186 Remote Similarity NPD1090 Approved
0.6186 Remote Similarity NPD1086 Approved
0.6186 Remote Similarity NPD2811 Clinical (unspecified phase)
0.6176 Remote Similarity NPD2066 Phase 3
0.6176 Remote Similarity NPD4008 Approved
0.6176 Remote Similarity NPD1946 Clinical (unspecified phase)
0.6176 Remote Similarity NPD4007 Approved
0.6168 Remote Similarity NPD8010 Approved
0.6168 Remote Similarity NPD8009 Approved
0.6162 Remote Similarity NPD6549 Approved
0.6162 Remote Similarity NPD6548 Approved
0.6154 Remote Similarity NPD5371 Approved
0.6154 Remote Similarity NPD5372 Approved
0.6139 Remote Similarity NPD1875 Phase 1
0.6117 Remote Similarity NPD1916 Discontinued
0.6117 Remote Similarity NPD5630 Phase 1
0.6106 Remote Similarity NPD7610 Discontinued
0.6105 Remote Similarity NPD1697 Approved
0.61 Remote Similarity NPD2655 Approved
0.61 Remote Similarity NPD4814 Discontinued
0.61 Remote Similarity NPD2656 Approved
0.6092 Remote Similarity NPD9728 Phase 1
0.6087 Remote Similarity NPD4199 Phase 3
0.6087 Remote Similarity NPD5836 Discontinued
0.6087 Remote Similarity NPD4416 Clinical (unspecified phase)
0.6082 Remote Similarity NPD800 Approved
0.6075 Remote Similarity NPD2206 Approved
0.6075 Remote Similarity NPD2207 Approved
0.6071 Remote Similarity NPD3317 Approved
0.6058 Remote Similarity NPD4719 Phase 2
0.6058 Remote Similarity NPD4119 Approved
0.6058 Remote Similarity NPD5716 Approved
0.6058 Remote Similarity NPD2841 Approved
0.6055 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6053 Remote Similarity NPD3091 Approved
0.6044 Remote Similarity NPD1052 Approved
0.6044 Remote Similarity NPD1051 Approved
0.6044 Remote Similarity NPD1053 Approved
0.6042 Remote Similarity NPD781 Approved
0.6042 Remote Similarity NPD783 Approved
0.6042 Remote Similarity NPD782 Approved
0.6042 Remote Similarity NPD780 Approved
0.604 Remote Similarity NPD1843 Approved
0.604 Remote Similarity NPD2507 Clinical (unspecified phase)
0.6036 Remote Similarity NPD7060 Approved
0.6036 Remote Similarity NPD7059 Approved
0.6023 Remote Similarity NPD505 Clinical (unspecified phase)
0.602 Remote Similarity NPD3673 Approved
0.602 Remote Similarity NPD3672 Approved
0.6019 Remote Similarity NPD3020 Approved
0.6018 Remote Similarity NPD7325 Clinical (unspecified phase)
0.6 Remote Similarity NPD1409 Phase 3
0.6 Remote Similarity NPD1930 Approved

Structure

External Identifiers

PubChem CID   176455
ChEMBL   CHEMBL3093128
ZINC  

Physicochemical Properties

Molecular Weight:  252.19
ALogP:  1.3239
MLogP:  3.55
XLogP:  9.896
# Rotatable Bonds:  5
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  19

Download Data

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