Natural Product: NPC469894

Natural Product ID:  NPC469894
Common Name:   (3,5,7,8,9,11,12-Heptamethyltetradeca-1,4,6,10-Tetraenyl)Benzene
IUPAC Name:   (4E,8E,10E,13E)-4,6,8,10,12-pentamethyl-14-phenyltetradeca-4,8,10,13-tetraene-3,7-diol
Synonyms:  
Molecular Formula:   C25H36O2
Standard InCHIKey:  YLFWWEOWHPOZJW-LPSDNXKQSA-N
Standard InCHI:  InChI=1S/C25H36O2/c1-7-24(26)20(4)17-22(6)25(27)21(5)16-19(3)15-18(2)13-14-23-11-9-8-10-12-23/h8-18,22,24-27H,7H2,1-6H3/b14-13+,19-15+,20-17+,21-16+
Canonical SMILES:  CCC(/C(=C/C(C(/C(=C/C(=C/C(/C=C/c1ccccc1)C)/C)/C)O)C)/C)O
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
NPO23250 Plakortis angulospiculatus Species Plakinidae Eukaryota Caribbean PMID[20738102]
NPO22559 Plakortis halichondrioides Species Plakinidae Eukaryota Caribbean PMID[20738102]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 25600 nM 22871217
NPT2 Others Unspecified IC50 = 64100 nM 25978960

  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 NPC469894 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
0.863 High Similarity NPC239931
0.863 High Similarity NPC82770
0.863 High Similarity NPC78954
0.8415 Intermediate Similarity NPC304538
0.8395 Intermediate Similarity NPC475199
0.8395 Intermediate Similarity NPC87299
0.8395 Intermediate Similarity NPC103326
0.8395 Intermediate Similarity NPC329319
0.8395 Intermediate Similarity NPC99394
0.8395 Intermediate Similarity NPC283012
0.8313 Intermediate Similarity NPC99482
0.8272 Intermediate Similarity NPC117180
0.8 Intermediate Similarity NPC66655
0.7952 Intermediate Similarity NPC73637
0.7952 Intermediate Similarity NPC121478
0.7931 Intermediate Similarity NPC1793
0.7927 Intermediate Similarity NPC184030
0.7927 Intermediate Similarity NPC164449
0.7901 Intermediate Similarity NPC224544
0.7857 Intermediate Similarity NPC172984
0.7848 Intermediate Similarity NPC108218
0.7831 Intermediate Similarity NPC242628
0.7821 Intermediate Similarity NPC208302
0.7791 Intermediate Similarity NPC93843
0.7647 Intermediate Similarity NPC477770
0.7619 Intermediate Similarity NPC133050
0.7595 Intermediate Similarity NPC155429
0.7586 Intermediate Similarity NPC474211
0.7582 Intermediate Similarity NPC325292
0.7582 Intermediate Similarity NPC138117
0.7556 Intermediate Similarity NPC472319
0.7531 Intermediate Similarity NPC32203
0.7531 Intermediate Similarity NPC206800
0.7531 Intermediate Similarity NPC189371
0.7529 Intermediate Similarity NPC14326
0.7528 Intermediate Similarity NPC104216
0.7527 Intermediate Similarity NPC289201
0.75 Intermediate Similarity NPC211237
0.75 Intermediate Similarity NPC206764
0.7474 Intermediate Similarity NPC469481
0.7473 Intermediate Similarity NPC314690
0.7471 Intermediate Similarity NPC3210
0.7471 Intermediate Similarity NPC474354
0.747 Intermediate Similarity NPC50192
0.7449 Intermediate Similarity NPC477251
0.7447 Intermediate Similarity NPC474073
0.7439 Intermediate Similarity NPC175393
0.7419 Intermediate Similarity NPC313650
0.7412 Intermediate Similarity NPC89950
0.7412 Intermediate Similarity NPC303245
0.7396 Intermediate Similarity NPC101025
0.7396 Intermediate Similarity NPC471578
0.7368 Intermediate Similarity NPC216468
0.7368 Intermediate Similarity NPC51333
0.7368 Intermediate Similarity NPC78119
0.7368 Intermediate Similarity NPC132078
0.7363 Intermediate Similarity NPC55561
0.7363 Intermediate Similarity NPC300017
0.7363 Intermediate Similarity NPC79917
0.7356 Intermediate Similarity NPC168855
0.7347 Intermediate Similarity NPC471133
0.7333 Intermediate Similarity NPC210849
0.732 Intermediate Similarity NPC19856
0.7312 Intermediate Similarity NPC58674
0.7312 Intermediate Similarity NPC473347
0.7303 Intermediate Similarity NPC194326
0.7294 Intermediate Similarity NPC328178
0.7292 Intermediate Similarity NPC294741
0.7292 Intermediate Similarity NPC213730
0.7283 Intermediate Similarity NPC270547
0.7273 Intermediate Similarity NPC123476
0.7263 Intermediate Similarity NPC317280
0.7263 Intermediate Similarity NPC135951
0.7263 Intermediate Similarity NPC329387
0.726 Intermediate Similarity NPC269586
0.7253 Intermediate Similarity NPC280347
0.7253 Intermediate Similarity NPC98772
0.7253 Intermediate Similarity NPC177420
0.725 Intermediate Similarity NPC95289
0.7241 Intermediate Similarity NPC127491
0.7241 Intermediate Similarity NPC324835
0.7241 Intermediate Similarity NPC308619
0.7234 Intermediate Similarity NPC30361
0.7222 Intermediate Similarity NPC184169
0.7216 Intermediate Similarity NPC91461
0.7216 Intermediate Similarity NPC7686
0.7216 Intermediate Similarity NPC40258
0.7215 Intermediate Similarity NPC311343
0.7204 Intermediate Similarity NPC306884
0.7204 Intermediate Similarity NPC210497
0.7204 Intermediate Similarity NPC162314
0.7204 Intermediate Similarity NPC147284
0.7204 Intermediate Similarity NPC94139
0.7204 Intermediate Similarity NPC3358
0.72 Intermediate Similarity NPC474352
0.72 Intermediate Similarity NPC472980
0.72 Intermediate Similarity NPC305603
0.72 Intermediate Similarity NPC61033
0.72 Intermediate Similarity NPC27252
0.72 Intermediate Similarity NPC472979
0.7191 Intermediate Similarity NPC248817
0.7188 Intermediate Similarity NPC128723
0.7188 Intermediate Similarity NPC80115
0.7176 Intermediate Similarity NPC167577
0.7176 Intermediate Similarity NPC78517
0.7174 Intermediate Similarity NPC187725
0.7174 Intermediate Similarity NPC141607
0.7174 Intermediate Similarity NPC47950
0.7174 Intermediate Similarity NPC300478
0.7174 Intermediate Similarity NPC312304
0.7172 Intermediate Similarity NPC321670
0.7172 Intermediate Similarity NPC233396
0.7172 Intermediate Similarity NPC243601
0.7172 Intermediate Similarity NPC154899
0.7162 Intermediate Similarity NPC300345
0.7162 Intermediate Similarity NPC120441
0.7162 Intermediate Similarity NPC65873
0.7162 Intermediate Similarity NPC212114
0.716 Intermediate Similarity NPC326200
0.7159 Intermediate Similarity NPC44546
0.7159 Intermediate Similarity NPC95429
0.7159 Intermediate Similarity NPC267704
0.7158 Intermediate Similarity NPC473388
0.7157 Intermediate Similarity NPC323007
0.7157 Intermediate Similarity NPC477247
0.7143 Intermediate Similarity NPC199567
0.7143 Intermediate Similarity NPC287790
0.7143 Intermediate Similarity NPC3672
0.7143 Intermediate Similarity NPC62351
0.7143 Intermediate Similarity NPC235762
0.7143 Intermediate Similarity NPC25493
0.7143 Intermediate Similarity NPC471228
0.7143 Intermediate Similarity NPC113460
0.7129 Intermediate Similarity NPC472982
0.7129 Intermediate Similarity NPC182549
0.7129 Intermediate Similarity NPC149455
0.7129 Intermediate Similarity NPC114741
0.7129 Intermediate Similarity NPC64642
0.7128 Intermediate Similarity NPC20142
0.7128 Intermediate Similarity NPC215351
0.7126 Intermediate Similarity NPC106313
0.7126 Intermediate Similarity NPC103387
0.7125 Intermediate Similarity NPC98880
0.7125 Intermediate Similarity NPC235059
0.7125 Intermediate Similarity NPC169222
0.7125 Intermediate Similarity NPC16190
0.7123 Intermediate Similarity NPC277704
0.7123 Intermediate Similarity NPC149436
0.7113 Intermediate Similarity NPC214200
0.7113 Intermediate Similarity NPC228400
0.7113 Intermediate Similarity NPC469457
0.7111 Intermediate Similarity NPC286608
0.7111 Intermediate Similarity NPC169050
0.7111 Intermediate Similarity NPC197783
0.7105 Intermediate Similarity NPC135924
0.71 Intermediate Similarity NPC92623
0.71 Intermediate Similarity NPC135464
0.7097 Intermediate Similarity NPC265521
0.7087 Intermediate Similarity NPC477250
0.7083 Intermediate Similarity NPC303611
0.7083 Intermediate Similarity NPC175852
0.7083 Intermediate Similarity NPC226096
0.7083 Intermediate Similarity NPC290515
0.7083 Intermediate Similarity NPC210529
0.7083 Intermediate Similarity NPC160548
0.7083 Intermediate Similarity NPC108606
0.7083 Intermediate Similarity NPC164514
0.7083 Intermediate Similarity NPC154517
0.7079 Intermediate Similarity NPC124436
0.7079 Intermediate Similarity NPC475710
0.7079 Intermediate Similarity NPC53299
0.7079 Intermediate Similarity NPC265146
0.7071 Intermediate Similarity NPC323810
0.7071 Intermediate Similarity NPC475225
0.7071 Intermediate Similarity NPC315794
0.7067 Intermediate Similarity NPC8235
0.7065 Intermediate Similarity NPC242240
0.7065 Intermediate Similarity NPC123273
0.7065 Intermediate Similarity NPC318325
0.7065 Intermediate Similarity NPC258219
0.7065 Intermediate Similarity NPC26224
0.7059 Intermediate Similarity NPC176228
0.7053 Intermediate Similarity NPC26244
0.7053 Intermediate Similarity NPC21959
0.7051 Intermediate Similarity NPC155172
0.7051 Intermediate Similarity NPC32312
0.7051 Intermediate Similarity NPC198023
0.7045 Intermediate Similarity NPC243289
0.7045 Intermediate Similarity NPC208183
0.7045 Intermediate Similarity NPC270507
0.7033 Intermediate Similarity NPC407
0.7033 Intermediate Similarity NPC23167
0.7033 Intermediate Similarity NPC304760
0.7033 Intermediate Similarity NPC307235
0.7027 Intermediate Similarity NPC198841
0.7019 Intermediate Similarity NPC477245
0.7019 Intermediate Similarity NPC228425
0.7019 Intermediate Similarity NPC477246
0.7013 Intermediate Similarity NPC22786
0.701 Intermediate Similarity NPC260775

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469894 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
0.8 Intermediate Similarity NPD9294 Approved
0.7531 Intermediate Similarity NPD9716 Approved
0.75 Intermediate Similarity NPD6647 Phase 2
0.75 Intermediate Similarity NPD5738 Clinical (unspecified phase)
0.7471 Intermediate Similarity NPD5734 Clinical (unspecified phase)
0.7442 Intermediate Similarity NPD3971 Phase 1
0.7374 Intermediate Similarity NPD6406 Approved
0.7333 Intermediate Similarity NPD689 Discontinued
0.732 Intermediate Similarity NPD5700 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD2933 Approved
0.7128 Intermediate Similarity NPD2934 Approved
0.7128 Intermediate Similarity NPD4814 Discontinued
0.7111 Intermediate Similarity NPD1282 Approved
0.7083 Intermediate Similarity NPD9609 Approved
0.7083 Intermediate Similarity NPD9612 Approved
0.7083 Intermediate Similarity NPD9611 Approved
0.7083 Intermediate Similarity NPD9495 Approved
0.7079 Intermediate Similarity NPD111 Approved
0.7053 Intermediate Similarity NPD2859 Approved
0.7053 Intermediate Similarity NPD2860 Approved
0.7041 Intermediate Similarity NPD854 Approved
0.7041 Intermediate Similarity NPD855 Approved
0.7021 Intermediate Similarity NPD3718 Approved
0.7021 Intermediate Similarity NPD845 Approved
0.7021 Intermediate Similarity NPD3719 Approved
0.701 Intermediate Similarity NPD3020 Approved
0.7 Intermediate Similarity NPD5048 Discontinued
0.6957 Remote Similarity NPD5346 Phase 2
0.6957 Remote Similarity NPD5347 Phase 2
0.6947 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6947 Remote Similarity NPD6049 Phase 2
0.6869 Remote Similarity NPD4817 Approved
0.6869 Remote Similarity NPD4818 Approved
0.6863 Remote Similarity NPD4095 Clinical (unspecified phase)
0.6848 Remote Similarity NPD1101 Approved
0.6818 Remote Similarity NPD9250 Approved
0.68 Remote Similarity NPD5765 Approved
0.6774 Remote Similarity NPD800 Approved
0.6771 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6765 Remote Similarity NPD6685 Approved
0.6739 Remote Similarity NPD4793 Discontinued
0.6733 Remote Similarity NPD309 Approved
0.6733 Remote Similarity NPD310 Approved
0.6733 Remote Similarity NPD10 Approved
0.6733 Remote Similarity NPD315 Approved
0.6733 Remote Similarity NPD1237 Approved
0.6733 Remote Similarity NPD311 Approved
0.6733 Remote Similarity NPD314 Approved
0.6729 Remote Similarity NPD2629 Approved
0.6707 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6702 Remote Similarity NPD1086 Approved
0.6702 Remote Similarity NPD1089 Approved
0.6702 Remote Similarity NPD1090 Approved
0.6701 Remote Similarity NPD844 Approved
0.67 Remote Similarity NPD4719 Phase 2
0.6667 Remote Similarity NPD531 Approved
0.6667 Remote Similarity NPD4025 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9491 Approved
0.6667 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6636 Remote Similarity NPD7741 Discontinued
0.6633 Remote Similarity NPD288 Approved
0.6629 Remote Similarity NPD226 Approved
0.6598 Remote Similarity NPD1693 Approved
0.6562 Remote Similarity NPD1088 Approved
0.6562 Remote Similarity NPD159 Clinical (unspecified phase)
0.6562 Remote Similarity NPD9251 Approved
0.6538 Remote Similarity NPD9532 Phase 3
0.6538 Remote Similarity NPD290 Approved
0.6535 Remote Similarity NPD846 Approved
0.6535 Remote Similarity NPD940 Approved
0.6531 Remote Similarity NPD1809 Phase 2
0.6526 Remote Similarity NPD3673 Approved
0.6526 Remote Similarity NPD3672 Approved
0.6518 Remote Similarity NPD7725 Approved
0.65 Remote Similarity NPD2066 Phase 3
0.65 Remote Similarity NPD675 Discontinued
0.6495 Remote Similarity NPD1066 Discontinued
0.6495 Remote Similarity NPD1409 Phase 3
0.6495 Remote Similarity NPD1080 Approved
0.6486 Remote Similarity NPD3091 Approved
0.6481 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6481 Remote Similarity NPD7159 Clinical (unspecified phase)
0.6476 Remote Similarity NPD2684 Approved
0.6471 Remote Similarity NPD3680 Approved
0.6471 Remote Similarity NPD4229 Approved
0.6471 Remote Similarity NPD4231 Approved
0.6471 Remote Similarity NPD3682 Approved
0.6471 Remote Similarity NPD3681 Approved
0.6471 Remote Similarity NPD3683 Approved
0.6458 Remote Similarity NPD530 Approved
0.6449 Remote Similarity NPD6124 Clinical (unspecified phase)
0.6436 Remote Similarity NPD2549 Approved
0.6436 Remote Similarity NPD2550 Approved
0.6436 Remote Similarity NPD2555 Approved
0.6436 Remote Similarity NPD2558 Approved
0.6436 Remote Similarity NPD289 Clinical (unspecified phase)
0.6436 Remote Similarity NPD2552 Approved
0.6436 Remote Similarity NPD2553 Approved
0.642 Remote Similarity NPD173 Clinical (unspecified phase)
0.6415 Remote Similarity NPD3021 Approved
0.6415 Remote Similarity NPD3022 Approved
0.6415 Remote Similarity NPD9380 Clinical (unspecified phase)
0.6408 Remote Similarity NPD5909 Discontinued
0.6404 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6404 Remote Similarity NPD5350 Clinical (unspecified phase)
0.64 Remote Similarity NPD4813 Approved
0.64 Remote Similarity NPD4263 Approved
0.64 Remote Similarity NPD5926 Approved
0.6392 Remote Similarity NPD6690 Approved
0.6392 Remote Similarity NPD7631 Approved
0.6389 Remote Similarity NPD7635 Approved
0.6389 Remote Similarity NPD7843 Approved
0.6383 Remote Similarity NPD1087 Approved
0.6383 Remote Similarity NPD9538 Approved
0.6373 Remote Similarity NPD4189 Approved
0.6373 Remote Similarity NPD4188 Approved
0.6372 Remote Similarity NPD5238 Clinical (unspecified phase)
0.6355 Remote Similarity NPD4253 Approved
0.6355 Remote Similarity NPD2583 Phase 2
0.6355 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6355 Remote Similarity NPD4254 Approved
0.6354 Remote Similarity NPD9258 Approved
0.6354 Remote Similarity NPD9256 Approved
0.633 Remote Similarity NPD6010 Discontinued
0.6321 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6311 Remote Similarity NPD4658 Approved
0.6311 Remote Similarity NPD4656 Approved
0.631 Remote Similarity NPD1673 Approved
0.6306 Remote Similarity NPD6775 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6912 Phase 3
0.6292 Remote Similarity NPD225 Approved
0.6292 Remote Similarity NPD227 Approved
0.6289 Remote Similarity NPD7609 Phase 3
0.6286 Remote Similarity NPD3134 Approved
0.6286 Remote Similarity NPD1445 Approved
0.6286 Remote Similarity NPD1444 Approved
0.6286 Remote Similarity NPD968 Approved
0.6275 Remote Similarity NPD1616 Discontinued
0.6275 Remote Similarity NPD3028 Approved
0.6275 Remote Similarity NPD1242 Phase 1
0.6273 Remote Similarity NPD9618 Approved
0.6273 Remote Similarity NPD9614 Approved
0.6263 Remote Similarity NPD7344 Phase 1
0.6263 Remote Similarity NPD7343 Discovery
0.6262 Remote Similarity NPD4750 Phase 3
0.6261 Remote Similarity NPD3092 Approved
0.625 Remote Similarity NPD16 Approved
0.625 Remote Similarity NPD3048 Approved
0.625 Remote Similarity NPD856 Approved
0.625 Remote Similarity NPD9249 Phase 1
0.625 Remote Similarity NPD3047 Approved
0.625 Remote Similarity NPD3046 Approved
0.6228 Remote Similarity NPD5723 Approved
0.6228 Remote Similarity NPD3095 Discontinued
0.6224 Remote Similarity NPD752 Approved
0.6222 Remote Similarity NPD9490 Approved
0.6216 Remote Similarity NPD7157 Approved
0.6207 Remote Similarity NPD9087 Approved
0.62 Remote Similarity NPD1989 Approved
0.6195 Remote Similarity NPD2227 Clinical (unspecified phase)
0.6182 Remote Similarity NPD2228 Approved
0.6182 Remote Similarity NPD2229 Approved
0.6182 Remote Similarity NPD2234 Approved
0.618 Remote Similarity NPD4144 Approved
0.618 Remote Similarity NPD4147 Approved
0.6176 Remote Similarity NPD9712 Approved
0.6176 Remote Similarity NPD7798 Approved
0.6168 Remote Similarity NPD4718 Approved
0.6168 Remote Similarity NPD4720 Approved
0.6168 Remote Similarity NPD4717 Approved
0.6163 Remote Similarity NPD294 Approved
0.6163 Remote Similarity NPD292 Approved
0.6162 Remote Similarity NPD719 Approved
0.6162 Remote Similarity NPD720 Approved
0.6161 Remote Similarity NPD3123 Discovery
0.6161 Remote Similarity NPD694 Clinical (unspecified phase)
0.6154 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6154 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6154 Remote Similarity NPD5371 Approved
0.6154 Remote Similarity NPD1929 Approved
0.6154 Remote Similarity NPD4659 Approved
0.6154 Remote Similarity NPD744 Clinical (unspecified phase)
0.6154 Remote Similarity NPD5372 Approved
0.6154 Remote Similarity NPD1930 Approved
0.614 Remote Similarity NPD1357 Approved
0.6139 Remote Similarity NPD1565 Approved
0.6139 Remote Similarity NPD1566 Phase 3
0.6139 Remote Similarity NPD1076 Approved
0.6139 Remote Similarity NPD1564 Approved
0.6134 Remote Similarity NPD6085 Phase 2
0.6134 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6132 Remote Similarity NPD3524 Approved
0.6132 Remote Similarity NPD7130 Phase 3
0.6132 Remote Similarity NPD2551 Approved
0.6132 Remote Similarity NPD2559 Approved
0.6132 Remote Similarity NPD3526 Approved
0.6122 Remote Similarity NPD1239 Approved
0.6121 Remote Similarity NPD4806 Approved
0.6121 Remote Similarity NPD4807 Approved
0.6117 Remote Similarity NPD4760 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   46938549
ChEMBL   CHEMBL1224903
ZINC  

Physicochemical Properties

Molecular Weight:  368.27
ALogP:  2.2191
MLogP:  3.99
XLogP:  7.73
# Rotatable Bonds:  17
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  27

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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