Natural Product: NPC29091

Natural Product ID:  NPC29091
Common Name:   (2E,6Z)-3,7,11-Trimethyldodeca-2,6,10-Trien-1-Ol
IUPAC Name:   (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Synonyms:  
Molecular Formula:   C15H26O
Standard InCHIKey:  CRDAMVZIKSXKFV-GNESMGCMSA-N
Standard InCHI:  InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+
Canonical SMILES:  OC/C=C(/CC/C=C(CCC=C(C)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
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota TM-MC*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TM-MC*
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota TM-MC*
NPO15810 Zea mays Species Poaceae Eukaryota TM-MC*
NPO29654 Lonicerae japonicae flos NA NA NA TCMSP*
NPO24124 Curcuma longa Species Zingiberaceae Eukaryota TM-MC*
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota TM-MC*
NPO4682 Lindera aggregata Species Lauraceae Eukaryota TM-MC*
NPO13346 Lindera strichnifolia Species Tineidae Eukaryota TM-MC*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT368 Cell Line SN12C Homo sapiens GI50 41114.97 nM PubChem BioAssay data set
NPT367 Cell Line MDA-N Homo sapiens GI50 65614.53 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 23768.4 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 22387.21 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 22490.55 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 10519.62 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 27101.92 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 17139.57 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 26363.31 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 21037.78 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 18155.16 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 19678.86 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 16788.04 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 20464.45 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 13677.29 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 19633.6 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 17579.24 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 21627.19 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 41975.9 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 18535.32 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 25703.96 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 21428.91 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 85901.35 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 38194.43 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 14190.58 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 16481.62 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 45394.16 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 14723.13 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 26181.83 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 10000 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 16368.17 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 22594.36 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 31915.38 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 40086.67 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 19815.27 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 37153.52 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 30619.63 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 41399.97 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 19275.25 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 10000 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 31045.6 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 10000 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 23120.65 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 19588.45 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 24378.11 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 17378.01 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 28773.98 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 36140.99 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 19543.39 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 19724.23 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 36391.5 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 44874.54 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 40086.67 nM PubChem BioAssay data set

  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 NPC29091 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 NPC182840
1.0 High Similarity NPC103213
1.0 High Similarity NPC255042
0.9474 High Similarity NPC269823
0.9231 High Similarity NPC256766
0.9231 High Similarity NPC213538
0.9 High Similarity NPC116934
0.8947 High Similarity NPC15934
0.878 High Similarity NPC138935
0.8571 High Similarity NPC140501
0.8571 High Similarity NPC160628
0.8378 Intermediate Similarity NPC58957
0.8293 Intermediate Similarity NPC304151
0.8293 Intermediate Similarity NPC206906
0.8108 Intermediate Similarity NPC250734
0.8 Intermediate Similarity NPC267110
0.7826 Intermediate Similarity NPC182102
0.7826 Intermediate Similarity NPC474460
0.7826 Intermediate Similarity NPC26960
0.7778 Intermediate Similarity NPC242117
0.775 Intermediate Similarity NPC34873
0.775 Intermediate Similarity NPC40434
0.7727 Intermediate Similarity NPC269074
0.766 Intermediate Similarity NPC474495
0.766 Intermediate Similarity NPC244038
0.766 Intermediate Similarity NPC473672
0.7556 Intermediate Similarity NPC180575
0.75 Intermediate Similarity NPC35756
0.75 Intermediate Similarity NPC304079
0.75 Intermediate Similarity NPC6963
0.7442 Intermediate Similarity NPC108494
0.7442 Intermediate Similarity NPC88079
0.7442 Intermediate Similarity NPC51758
0.7442 Intermediate Similarity NPC194586
0.7442 Intermediate Similarity NPC67761
0.7442 Intermediate Similarity NPC68889
0.7442 Intermediate Similarity NPC180871
0.7442 Intermediate Similarity NPC209279
0.7381 Intermediate Similarity NPC56917
0.7347 Intermediate Similarity NPC474496
0.7333 Intermediate Similarity NPC210560
0.7333 Intermediate Similarity NPC221379
0.7333 Intermediate Similarity NPC165651
0.7333 Intermediate Similarity NPC24824
0.7234 Intermediate Similarity NPC31194
0.7234 Intermediate Similarity NPC248884
0.7234 Intermediate Similarity NPC85079
0.7234 Intermediate Similarity NPC153538
0.72 Intermediate Similarity NPC189677
0.7174 Intermediate Similarity NPC308331
0.7174 Intermediate Similarity NPC35141
0.7174 Intermediate Similarity NPC124183
0.7174 Intermediate Similarity NPC55063
0.7174 Intermediate Similarity NPC19834
0.7111 Intermediate Similarity NPC12907
0.7111 Intermediate Similarity NPC101616
0.7083 Intermediate Similarity NPC474642
0.7083 Intermediate Similarity NPC291437
0.7083 Intermediate Similarity NPC72699
0.7083 Intermediate Similarity NPC328784
0.7083 Intermediate Similarity NPC473913
0.7083 Intermediate Similarity NPC475071
0.7083 Intermediate Similarity NPC249670
0.7059 Intermediate Similarity NPC232247
0.7059 Intermediate Similarity NPC130209
0.7059 Intermediate Similarity NPC329686
0.7059 Intermediate Similarity NPC251666
0.7059 Intermediate Similarity NPC148163
0.7059 Intermediate Similarity NPC298299
0.7059 Intermediate Similarity NPC148216
0.7021 Intermediate Similarity NPC318549
0.7 Intermediate Similarity NPC217188
0.6977 Remote Similarity NPC103236
0.6977 Remote Similarity NPC18205
0.6977 Remote Similarity NPC27444
0.6977 Remote Similarity NPC12319
0.6977 Remote Similarity NPC329762
0.6957 Remote Similarity NPC47946
0.6957 Remote Similarity NPC26600
0.6939 Remote Similarity NPC93639
0.6939 Remote Similarity NPC151782
0.6939 Remote Similarity NPC59408
0.6939 Remote Similarity NPC71053
0.6923 Remote Similarity NPC55412
0.6923 Remote Similarity NPC249645
0.6923 Remote Similarity NPC63121
0.6923 Remote Similarity NPC197356
0.6923 Remote Similarity NPC48891
0.6889 Remote Similarity NPC252978
0.6875 Remote Similarity NPC62755
0.6875 Remote Similarity NPC471275
0.6875 Remote Similarity NPC471280
0.6875 Remote Similarity NPC125122
0.6875 Remote Similarity NPC471276
0.6829 Remote Similarity NPC79544
0.6818 Remote Similarity NPC188596
0.6809 Remote Similarity NPC197467
0.68 Remote Similarity NPC142092
0.6792 Remote Similarity NPC268185
0.6792 Remote Similarity NPC11130
0.6792 Remote Similarity NPC135863
0.6792 Remote Similarity NPC129150
0.6792 Remote Similarity NPC71755
0.675 Remote Similarity NPC81989
0.6739 Remote Similarity NPC108195
0.6735 Remote Similarity NPC471281
0.6735 Remote Similarity NPC288381
0.6735 Remote Similarity NPC477727
0.6735 Remote Similarity NPC20934
0.6735 Remote Similarity NPC225974
0.6735 Remote Similarity NPC199286
0.6731 Remote Similarity NPC474644
0.6731 Remote Similarity NPC227135
0.6667 Remote Similarity NPC185839
0.6667 Remote Similarity NPC223679
0.6667 Remote Similarity NPC181872
0.6667 Remote Similarity NPC149668
0.6667 Remote Similarity NPC61177
0.6667 Remote Similarity NPC249801
0.6667 Remote Similarity NPC155025
0.6667 Remote Similarity NPC226848
0.6667 Remote Similarity NPC46248
0.6604 Remote Similarity NPC473865
0.6604 Remote Similarity NPC474643
0.66 Remote Similarity NPC256656
0.66 Remote Similarity NPC224148
0.66 Remote Similarity NPC197272
0.66 Remote Similarity NPC129263
0.66 Remote Similarity NPC76198
0.66 Remote Similarity NPC329608
0.66 Remote Similarity NPC89824
0.66 Remote Similarity NPC477723
0.66 Remote Similarity NPC170776
0.66 Remote Similarity NPC55383
0.66 Remote Similarity NPC475477
0.66 Remote Similarity NPC471959
0.66 Remote Similarity NPC294278
0.66 Remote Similarity NPC165447
0.66 Remote Similarity NPC9273
0.6596 Remote Similarity NPC276825
0.6596 Remote Similarity NPC76976
0.6596 Remote Similarity NPC270706
0.6579 Remote Similarity NPC123965
0.6579 Remote Similarity NPC115959
0.6579 Remote Similarity NPC138113
0.6545 Remote Similarity NPC475931
0.6545 Remote Similarity NPC309825
0.6545 Remote Similarity NPC122239
0.6538 Remote Similarity NPC110732
0.6538 Remote Similarity NPC256209
0.6538 Remote Similarity NPC49059
0.6531 Remote Similarity NPC135698
0.6522 Remote Similarity NPC106819
0.6512 Remote Similarity NPC180840
0.6481 Remote Similarity NPC249850
0.6481 Remote Similarity NPC294938
0.6481 Remote Similarity NPC293437
0.6471 Remote Similarity NPC68014
0.6471 Remote Similarity NPC208638
0.6458 Remote Similarity NPC128280
0.6444 Remote Similarity NPC469713
0.6429 Remote Similarity NPC213767
0.6429 Remote Similarity NPC130807
0.6429 Remote Similarity NPC240506
0.6429 Remote Similarity NPC471081
0.6429 Remote Similarity NPC66020
0.6429 Remote Similarity NPC234264
0.6429 Remote Similarity NPC38497
0.6429 Remote Similarity NPC47840
0.6429 Remote Similarity NPC99487
0.6415 Remote Similarity NPC317899
0.641 Remote Similarity NPC60288
0.641 Remote Similarity NPC28077
0.64 Remote Similarity NPC236338
0.6364 Remote Similarity NPC171978
0.6364 Remote Similarity NPC21946
0.6364 Remote Similarity NPC277382
0.6364 Remote Similarity NPC254095
0.6346 Remote Similarity NPC34577
0.6316 Remote Similarity NPC207007
0.6316 Remote Similarity NPC55376
0.6316 Remote Similarity NPC68679
0.6316 Remote Similarity NPC321867
0.6316 Remote Similarity NPC29468
0.6296 Remote Similarity NPC324224
0.6296 Remote Similarity NPC472808
0.6279 Remote Similarity NPC216416
0.625 Remote Similarity NPC82465
0.625 Remote Similarity NPC206088
0.625 Remote Similarity NPC66577
0.625 Remote Similarity NPC471327
0.625 Remote Similarity NPC100879
0.625 Remote Similarity NPC3649
0.6226 Remote Similarity NPC48058
0.6226 Remote Similarity NPC473532
0.6226 Remote Similarity NPC474127
0.6222 Remote Similarity NPC101147
0.6207 Remote Similarity NPC474155
0.6207 Remote Similarity NPC124112
0.6207 Remote Similarity NPC473759

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC29091 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
0.8571 High Similarity NPD4265 Approved
0.7059 Intermediate Similarity NPD342 Phase 1
0.6923 Remote Similarity NPD4219 Approved
0.6875 Remote Similarity NPD4220 Pre-registration
0.6735 Remote Similarity NPD2268 Discontinued
0.6364 Remote Similarity NPD5783 Phase 3
0.6316 Remote Similarity NPD368 Approved
0.6275 Remote Similarity NPD6927 Phase 3
0.6071 Remote Similarity NPD585 Clinical (unspecified phase)
0.587 Remote Similarity NPD1153 Clinical (unspecified phase)
0.5862 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5667 Remote Similarity NPD3210 Clinical (unspecified phase)
0.56 Remote Similarity NPD39 Approved
0.56 Remote Similarity NPD4222 Approved

Structure

External Identifiers

PubChem CID   1549109
ChEMBL   CHEMBL488357
ZINC  

Physicochemical Properties

Molecular Weight:  222.20
ALogP:  3.5719
MLogP:  3
XLogP:  4.346
# Rotatable Bonds:  12
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  16

Download Data

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