Natural Product: NPC474636

Natural Product ID:  NPC474636
Common Name:   1,2,4-Triacetoxy-3-(3',7',11',15'-Tetramethylhexadecyl)Benzene
IUPAC Name:   [3,4-diacetyloxy-2-(3,7,11,15-tetramethylhexadecyl)phenyl] acetate
Synonyms:  
Molecular Formula:   C32H52O6
Standard InCHIKey:  QJIDXKLTOYTJLP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C32H52O6/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-30(36-26(6)33)20-21-31(37-27(7)34)32(29)38-28(8)35/h20-25H,9-19H2,1-8H3
Canonical SMILES:  CC(CCCC(CCCC(C)C)C)CCCC(CCc1c(ccc(c1OC(=O)C)OC(=O)C)OC(=O)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
NPO27847 Suillus granulatus Species Suillaceae Eukaryota PMID[1294697]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 9 ug/ml 11374954
NPT168 Cell Line P388 Mus musculus IC50 > 16.6 ug/ml 8377014
NPT91 Cell Line KB Homo sapiens IC50 > 10 ug/ml DrugMatrix in vitro pharmacology data

  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 NPC474636 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
0.9754 High Similarity NPC474821
0.9677 High Similarity NPC474617
0.9672 High Similarity NPC474632
0.9593 High Similarity NPC474670
0.936 High Similarity NPC474616
0.9219 High Similarity NPC474635
0.916 High Similarity NPC474540
0.916 High Similarity NPC474521
0.916 High Similarity NPC474530
0.9147 High Similarity NPC474810
0.9015 High Similarity NPC476171
0.9008 High Similarity NPC252095
0.8992 High Similarity NPC147317
0.8992 High Similarity NPC142530
0.8939 High Similarity NPC286843
0.8931 High Similarity NPC474600
0.8923 High Similarity NPC319969
0.8864 High Similarity NPC234865
0.8855 High Similarity NPC36437
0.8855 High Similarity NPC241341
0.8855 High Similarity NPC233018
0.8852 High Similarity NPC471503
0.8852 High Similarity NPC471498
0.8837 High Similarity NPC27239
0.8837 High Similarity NPC123127
0.878 High Similarity NPC474612
0.8779 High Similarity NPC137669
0.8769 High Similarity NPC240722
0.8769 High Similarity NPC476399
0.8769 High Similarity NPC244799
0.876 High Similarity NPC474651
0.876 High Similarity NPC474623
0.8731 High Similarity NPC105493
0.8722 High Similarity NPC311430
0.8722 High Similarity NPC224941
0.8712 High Similarity NPC472522
0.8667 High Similarity NPC270256
0.864 High Similarity NPC473290
0.864 High Similarity NPC471504
0.8633 High Similarity NPC475896
0.8626 High Similarity NPC19242
0.8626 High Similarity NPC307042
0.8626 High Similarity NPC220935
0.8626 High Similarity NPC79184
0.8615 High Similarity NPC210674
0.8561 High Similarity NPC292256
0.856 High Similarity NPC308217
0.8529 High Similarity NPC43500
0.8529 High Similarity NPC164148
0.8519 High Similarity NPC167517
0.8507 High Similarity NPC147030
0.8507 High Similarity NPC309953
0.85 High Similarity NPC475872
0.8478 Intermediate Similarity NPC469564
0.8462 Intermediate Similarity NPC127604
0.8462 Intermediate Similarity NPC112596
0.8444 Intermediate Similarity NPC472521
0.8444 Intermediate Similarity NPC73071
0.8444 Intermediate Similarity NPC240915
0.8438 Intermediate Similarity NPC194626
0.8429 Intermediate Similarity NPC125617
0.8425 Intermediate Similarity NPC267064
0.8417 Intermediate Similarity NPC138212
0.8417 Intermediate Similarity NPC110067
0.8417 Intermediate Similarity NPC256555
0.8417 Intermediate Similarity NPC34245
0.8417 Intermediate Similarity NPC7439
0.8417 Intermediate Similarity NPC91492
0.8409 Intermediate Similarity NPC153547
0.8406 Intermediate Similarity NPC300611
0.84 Intermediate Similarity NPC52464
0.84 Intermediate Similarity NPC304208
0.8397 Intermediate Similarity NPC202904
0.8397 Intermediate Similarity NPC189248
0.8397 Intermediate Similarity NPC194841
0.8385 Intermediate Similarity NPC249836
0.8382 Intermediate Similarity NPC126682
0.8382 Intermediate Similarity NPC82271
0.837 Intermediate Similarity NPC309744
0.837 Intermediate Similarity NPC474478
0.8369 Intermediate Similarity NPC205361
0.8346 Intermediate Similarity NPC470624
0.8346 Intermediate Similarity NPC237169
0.8333 Intermediate Similarity NPC31707
0.8321 Intermediate Similarity NPC20511
0.8321 Intermediate Similarity NPC148835
0.8321 Intermediate Similarity NPC20796
0.8321 Intermediate Similarity NPC76336
0.8321 Intermediate Similarity NPC95162
0.8321 Intermediate Similarity NPC139548
0.8321 Intermediate Similarity NPC865
0.8321 Intermediate Similarity NPC52086
0.831 Intermediate Similarity NPC170239
0.831 Intermediate Similarity NPC97937
0.831 Intermediate Similarity NPC275125
0.8309 Intermediate Similarity NPC195022
0.8308 Intermediate Similarity NPC140521
0.8308 Intermediate Similarity NPC78446
0.8296 Intermediate Similarity NPC277021
0.8296 Intermediate Similarity NPC269528
0.8295 Intermediate Similarity NPC288238
0.8284 Intermediate Similarity NPC474238
0.8281 Intermediate Similarity NPC472596
0.8273 Intermediate Similarity NPC279851
0.8273 Intermediate Similarity NPC472520
0.8261 Intermediate Similarity NPC13067
0.8261 Intermediate Similarity NPC19869
0.8248 Intermediate Similarity NPC173660
0.8248 Intermediate Similarity NPC471719
0.8248 Intermediate Similarity NPC143895
0.8244 Intermediate Similarity NPC64391
0.8244 Intermediate Similarity NPC471827
0.8244 Intermediate Similarity NPC471828
0.8235 Intermediate Similarity NPC7163
0.8231 Intermediate Similarity NPC279379
0.8222 Intermediate Similarity NPC123954
0.8217 Intermediate Similarity NPC477886
0.8209 Intermediate Similarity NPC224157
0.8209 Intermediate Similarity NPC192687
0.8203 Intermediate Similarity NPC222175
0.8195 Intermediate Similarity NPC63179
0.8195 Intermediate Similarity NPC266691
0.8194 Intermediate Similarity NPC113790
0.8188 Intermediate Similarity NPC276490
0.8188 Intermediate Similarity NPC38874
0.8182 Intermediate Similarity NPC137352
0.8182 Intermediate Similarity NPC183083
0.8182 Intermediate Similarity NPC15577
0.8182 Intermediate Similarity NPC476006
0.8175 Intermediate Similarity NPC134968
0.8175 Intermediate Similarity NPC327382
0.8175 Intermediate Similarity NPC281521
0.8175 Intermediate Similarity NPC201357
0.8175 Intermediate Similarity NPC255147
0.8168 Intermediate Similarity NPC283170
0.8168 Intermediate Similarity NPC92869
0.8168 Intermediate Similarity NPC191768
0.8162 Intermediate Similarity NPC26673
0.8156 Intermediate Similarity NPC230157
0.8156 Intermediate Similarity NPC236419
0.8154 Intermediate Similarity NPC135414
0.8154 Intermediate Similarity NPC261661
0.8154 Intermediate Similarity NPC246967
0.8154 Intermediate Similarity NPC474864
0.8154 Intermediate Similarity NPC270326
0.8148 Intermediate Similarity NPC82503
0.8134 Intermediate Similarity NPC474227
0.8134 Intermediate Similarity NPC158477
0.8134 Intermediate Similarity NPC190144
0.8129 Intermediate Similarity NPC471388
0.8129 Intermediate Similarity NPC245207
0.8129 Intermediate Similarity NPC127218
0.8129 Intermediate Similarity NPC25966
0.8129 Intermediate Similarity NPC319647
0.8125 Intermediate Similarity NPC477879
0.8125 Intermediate Similarity NPC475961
0.8125 Intermediate Similarity NPC254625
0.812 Intermediate Similarity NPC216836
0.8116 Intermediate Similarity NPC472334
0.8116 Intermediate Similarity NPC472336
0.8116 Intermediate Similarity NPC476698
0.8106 Intermediate Similarity NPC170749
0.8102 Intermediate Similarity NPC92830
0.8092 Intermediate Similarity NPC108545
0.8092 Intermediate Similarity NPC470887
0.8088 Intermediate Similarity NPC5423
0.8088 Intermediate Similarity NPC137949
0.8088 Intermediate Similarity NPC6451
0.8088 Intermediate Similarity NPC245120
0.8085 Intermediate Similarity NPC472562
0.8085 Intermediate Similarity NPC472332
0.8085 Intermediate Similarity NPC80326
0.8085 Intermediate Similarity NPC472335
0.8082 Intermediate Similarity NPC474975
0.8082 Intermediate Similarity NPC477379
0.808 Intermediate Similarity NPC303522
0.808 Intermediate Similarity NPC204120
0.8077 Intermediate Similarity NPC285289
0.8074 Intermediate Similarity NPC299221
0.8074 Intermediate Similarity NPC214860
0.8074 Intermediate Similarity NPC234488
0.8074 Intermediate Similarity NPC51840
0.8074 Intermediate Similarity NPC229231
0.8074 Intermediate Similarity NPC311680
0.8071 Intermediate Similarity NPC254759
0.8071 Intermediate Similarity NPC27495
0.8071 Intermediate Similarity NPC160283
0.8069 Intermediate Similarity NPC30688
0.8069 Intermediate Similarity NPC176903
0.806 Intermediate Similarity NPC19694
0.806 Intermediate Similarity NPC207702
0.806 Intermediate Similarity NPC283114
0.806 Intermediate Similarity NPC149008
0.8058 Intermediate Similarity NPC103976
0.8058 Intermediate Similarity NPC326797
0.8058 Intermediate Similarity NPC107551
0.8058 Intermediate Similarity NPC176051
0.8058 Intermediate Similarity NPC474886
0.8058 Intermediate Similarity NPC102904
0.8058 Intermediate Similarity NPC474282

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474636 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
0.7931 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.7794 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD3496 Discontinued
0.7721 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7703 Intermediate Similarity NPD1653 Approved
0.7669 Intermediate Similarity NPD422 Phase 1
0.7669 Intermediate Similarity NPD1611 Approved
0.7609 Intermediate Similarity NPD3027 Phase 3
0.7591 Intermediate Similarity NPD3018 Phase 2
0.7571 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7571 Intermediate Similarity NPD1613 Approved
0.7557 Intermediate Similarity NPD7644 Approved
0.7556 Intermediate Similarity NPD4749 Approved
0.7554 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7538 Intermediate Similarity NPD6671 Approved
0.7519 Intermediate Similarity NPD5283 Phase 1
0.7518 Intermediate Similarity NPD447 Suspended
0.7481 Intermediate Similarity NPD2981 Phase 2
0.7466 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7464 Intermediate Similarity NPD2237 Approved
0.7442 Intermediate Similarity NPD5535 Approved
0.7432 Intermediate Similarity NPD7837 Clinical (unspecified phase)
0.7426 Intermediate Similarity NPD2983 Phase 2
0.7426 Intermediate Similarity NPD2982 Phase 2
0.741 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD3705 Approved
0.7403 Intermediate Similarity NPD3817 Phase 2
0.7388 Intermediate Similarity NPD17 Approved
0.7343 Intermediate Similarity NPD2653 Approved
0.7338 Intermediate Similarity NPD2801 Approved
0.7333 Intermediate Similarity NPD7314 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD5844 Phase 1
0.7325 Intermediate Similarity NPD5494 Approved
0.7305 Intermediate Similarity NPD1296 Phase 2
0.7305 Intermediate Similarity NPD7985 Registered
0.7305 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7286 Intermediate Similarity NPD4908 Phase 1
0.7279 Intermediate Similarity NPD1652 Phase 2
0.7278 Intermediate Similarity NPD7199 Phase 2
0.7273 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD5124 Phase 1
0.726 Intermediate Similarity NPD5763 Approved
0.726 Intermediate Similarity NPD5762 Approved
0.7259 Intermediate Similarity NPD1778 Approved
0.7256 Intermediate Similarity NPD7549 Discontinued
0.7246 Intermediate Similarity NPD6696 Suspended
0.7234 Intermediate Similarity NPD4625 Phase 3
0.7226 Intermediate Similarity NPD1608 Approved
0.7203 Intermediate Similarity NPD4060 Phase 1
0.7194 Intermediate Similarity NPD2797 Approved
0.7194 Intermediate Similarity NPD3267 Approved
0.7194 Intermediate Similarity NPD3266 Approved
0.7192 Intermediate Similarity NPD6100 Approved
0.7192 Intermediate Similarity NPD6099 Approved
0.7188 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD5691 Approved
0.7185 Intermediate Similarity NPD5585 Approved
0.7183 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD7843 Approved
0.7172 Intermediate Similarity NPD6111 Discontinued
0.7171 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD9697 Approved
0.7161 Intermediate Similarity NPD37 Approved
0.7161 Intermediate Similarity NPD1934 Approved
0.7153 Intermediate Similarity NPD1610 Phase 2
0.7152 Intermediate Similarity NPD919 Approved
0.7143 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD4966 Approved
0.7134 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD4965 Approved
0.7134 Intermediate Similarity NPD4967 Phase 2
0.7123 Intermediate Similarity NPD3748 Approved
0.7115 Intermediate Similarity NPD1465 Phase 2
0.7113 Intermediate Similarity NPD7095 Approved
0.7107 Intermediate Similarity NPD5677 Discontinued
0.7103 Intermediate Similarity NPD6653 Approved
0.7092 Intermediate Similarity NPD2861 Phase 2
0.7075 Intermediate Similarity NPD3539 Phase 1
0.707 Intermediate Similarity NPD5402 Approved
0.7067 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD1699 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD3268 Approved
0.7054 Intermediate Similarity NPD1358 Approved
0.7044 Intermediate Similarity NPD6234 Discontinued
0.7042 Intermediate Similarity NPD6832 Phase 2
0.7037 Intermediate Similarity NPD5536 Phase 2
0.7034 Intermediate Similarity NPD6355 Discontinued
0.7034 Intermediate Similarity NPD1933 Approved
0.7029 Intermediate Similarity NPD1091 Approved
0.7027 Intermediate Similarity NPD3540 Phase 1
0.702 Intermediate Similarity NPD7124 Phase 2
0.7015 Intermediate Similarity NPD7157 Approved
0.7014 Intermediate Similarity NPD8032 Phase 2
0.7013 Intermediate Similarity NPD3687 Approved
0.7013 Intermediate Similarity NPD3686 Approved
0.7007 Intermediate Similarity NPD4626 Approved
0.7006 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD7819 Suspended
0.7 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD3225 Approved
0.7 Intermediate Similarity NPD2684 Approved
0.7 Intermediate Similarity NPD4110 Phase 3
0.7 Intermediate Similarity NPD8651 Approved
0.6994 Remote Similarity NPD7473 Discontinued
0.6993 Remote Similarity NPD3647 Clinical (unspecified phase)
0.6985 Remote Similarity NPD1548 Phase 1
0.6981 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6977 Remote Similarity NPD3134 Approved
0.6974 Remote Similarity NPD6799 Approved
0.6974 Remote Similarity NPD1511 Approved
0.697 Remote Similarity NPD228 Approved
0.6968 Remote Similarity NPD8158 Clinical (unspecified phase)
0.6968 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6962 Remote Similarity NPD5353 Approved
0.6959 Remote Similarity NPD6032 Approved
0.6957 Remote Similarity NPD8127 Discontinued
0.6957 Remote Similarity NPD1247 Approved
0.6933 Remote Similarity NPD6674 Discontinued
0.6929 Remote Similarity NPD4359 Approved
0.6928 Remote Similarity NPD3688 Clinical (unspecified phase)
0.6928 Remote Similarity NPD3146 Approved
0.6923 Remote Similarity NPD290 Approved
0.6918 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6918 Remote Similarity NPD3882 Suspended
0.6914 Remote Similarity NPD6232 Discontinued
0.6913 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6913 Remote Similarity NPD6005 Phase 3
0.6913 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6913 Remote Similarity NPD6004 Phase 3
0.6913 Remote Similarity NPD1375 Discontinued
0.6913 Remote Similarity NPD6002 Phase 3
0.6899 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6897 Remote Similarity NPD6233 Phase 2
0.6887 Remote Similarity NPD3750 Approved
0.6883 Remote Similarity NPD1512 Approved
0.6879 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6867 Remote Similarity NPD970 Clinical (unspecified phase)
0.6867 Remote Similarity NPD7074 Phase 3
0.6863 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6861 Remote Similarity NPD7533 Approved
0.6861 Remote Similarity NPD7534 Approved
0.6857 Remote Similarity NPD9717 Approved
0.6849 Remote Similarity NPD4307 Phase 2
0.6848 Remote Similarity NPD7228 Approved
0.6846 Remote Similarity NPD2796 Approved
0.6846 Remote Similarity NPD2935 Discontinued
0.6845 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6842 Remote Similarity NPD2219 Phase 1
0.6839 Remote Similarity NPD920 Approved
0.6838 Remote Similarity NPD7340 Approved
0.6829 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6829 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6829 Remote Similarity NPD6166 Phase 2
0.6828 Remote Similarity NPD6798 Discontinued
0.6824 Remote Similarity NPD7097 Phase 1
0.6821 Remote Similarity NPD1243 Approved
0.6818 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6818 Remote Similarity NPD4750 Phase 3
0.6815 Remote Similarity NPD6599 Discontinued
0.681 Remote Similarity NPD7229 Phase 3
0.6807 Remote Similarity NPD7054 Approved
0.6806 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6803 Remote Similarity NPD230 Phase 1
0.6795 Remote Similarity NPD4210 Discontinued
0.6783 Remote Similarity NPD1019 Discontinued
0.6779 Remote Similarity NPD7033 Discontinued
0.6779 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6779 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6776 Remote Similarity NPD7982 Clinical (unspecified phase)
0.6776 Remote Similarity NPD3892 Phase 2
0.6774 Remote Similarity NPD2675 Approved
0.6774 Remote Similarity NPD2676 Approved
0.6772 Remote Similarity NPD5090 Approved
0.6772 Remote Similarity NPD5089 Approved
0.677 Remote Similarity NPD7075 Discontinued
0.6768 Remote Similarity NPD5242 Approved
0.6768 Remote Similarity NPD3926 Phase 2
0.6766 Remote Similarity NPD7472 Approved
0.6761 Remote Similarity NPD2922 Phase 1
0.675 Remote Similarity NPD6374 Clinical (unspecified phase)
0.6747 Remote Similarity NPD3818 Discontinued
0.6746 Remote Similarity NPD7808 Phase 3
0.6735 Remote Similarity NPD4140 Approved
0.6733 Remote Similarity NPD1551 Phase 2
0.6731 Remote Similarity NPD5403 Approved
0.673 Remote Similarity NPD3382 Approved
0.673 Remote Similarity NPD6801 Discontinued
0.673 Remote Similarity NPD3383 Approved
0.673 Remote Similarity NPD3384 Approved
0.6727 Remote Similarity NPD4481 Phase 3
0.6726 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6713 Remote Similarity NPD6362 Approved
0.6713 Remote Similarity NPD987 Approved
0.6712 Remote Similarity NPD1048 Approved
0.6712 Remote Similarity NPD411 Approved
0.6711 Remote Similarity NPD2200 Suspended
0.671 Remote Similarity NPD7446 Clinical (unspecified phase)
0.671 Remote Similarity NPD5401 Approved
0.671 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6709 Remote Similarity NPD4678 Approved

Structure

External Identifiers

PubChem CID   10346989
ChEMBL   CHEMBL477744
ZINC  

Physicochemical Properties

Molecular Weight:  532.38
ALogP:  1.7171
MLogP:  4.32
XLogP:  12.806
# Rotatable Bonds:  29
Polar Surface Area:  78.9
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  38

Download Data

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Structure MOL file  
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Biological Activities  
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