Natural Product: NPC135698

Natural Product ID:  NPC135698
Common Name:   [(2E)-3,7-Dimethylocta-2,6-Dienyl] Butanoate
IUPAC Name:   [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate
Synonyms:  
Molecular Formula:   C14H24O2
Standard InCHIKey:  ZSBOMYJPSRFZAL-JLHYYAGUSA-N
Standard InCHI:  InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+
Canonical SMILES:  CCCC(=O)OC/C=C(/CCC=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
NPO10766 Alpiniae officinarum rhizome NA NA NA TCMSP*
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 12299.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2433.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 38570.8 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 NPC135698 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
0.9333 High Similarity NPC47946
0.9333 High Similarity NPC26600
0.913 High Similarity NPC197467
0.8958 High Similarity NPC236338
0.8511 High Similarity NPC270706
0.8333 Intermediate Similarity NPC128280
0.8298 Intermediate Similarity NPC12907
0.8261 Intermediate Similarity NPC57923
0.8235 Intermediate Similarity NPC151919
0.82 Intermediate Similarity NPC27264
0.82 Intermediate Similarity NPC15789
0.8039 Intermediate Similarity NPC148056
0.8036 Intermediate Similarity NPC79756
0.8 Intermediate Similarity NPC15912
0.7895 Intermediate Similarity NPC151648
0.7885 Intermediate Similarity NPC170167
0.7857 Intermediate Similarity NPC286189
0.7818 Intermediate Similarity NPC249850
0.7818 Intermediate Similarity NPC293437
0.7818 Intermediate Similarity NPC135863
0.7759 Intermediate Similarity NPC68110
0.7692 Intermediate Similarity NPC244452
0.7679 Intermediate Similarity NPC21946
0.7679 Intermediate Similarity NPC254095
0.7679 Intermediate Similarity NPC478096
0.7636 Intermediate Similarity NPC96663
0.7627 Intermediate Similarity NPC34883
0.7593 Intermediate Similarity NPC478120
0.7547 Intermediate Similarity NPC106531
0.7544 Intermediate Similarity NPC478095
0.7544 Intermediate Similarity NPC82465
0.75 Intermediate Similarity NPC129150
0.75 Intermediate Similarity NPC289388
0.75 Intermediate Similarity NPC294938
0.75 Intermediate Similarity NPC187922
0.7458 Intermediate Similarity NPC474658
0.7455 Intermediate Similarity NPC173157
0.7455 Intermediate Similarity NPC474913
0.7455 Intermediate Similarity NPC478117
0.7447 Intermediate Similarity NPC123357
0.7414 Intermediate Similarity NPC19241
0.7377 Intermediate Similarity NPC248125
0.7368 Intermediate Similarity NPC223679
0.7321 Intermediate Similarity NPC252860
0.7308 Intermediate Similarity NPC91765
0.7308 Intermediate Similarity NPC163345
0.7288 Intermediate Similarity NPC55376
0.7273 Intermediate Similarity NPC269615
0.7258 Intermediate Similarity NPC194871
0.7258 Intermediate Similarity NPC203335
0.7222 Intermediate Similarity NPC216407
0.7213 Intermediate Similarity NPC133904
0.7213 Intermediate Similarity NPC182794
0.7213 Intermediate Similarity NPC131174
0.72 Intermediate Similarity NPC304079
0.72 Intermediate Similarity NPC6963
0.72 Intermediate Similarity NPC312547
0.7167 Intermediate Similarity NPC2328
0.7167 Intermediate Similarity NPC179087
0.7167 Intermediate Similarity NPC217940
0.7167 Intermediate Similarity NPC44343
0.7167 Intermediate Similarity NPC473737
0.7167 Intermediate Similarity NPC155849
0.7167 Intermediate Similarity NPC210303
0.7143 Intermediate Similarity NPC218477
0.7143 Intermediate Similarity NPC470256
0.7119 Intermediate Similarity NPC309408
0.7091 Intermediate Similarity NPC477780
0.7091 Intermediate Similarity NPC477781
0.7059 Intermediate Similarity NPC172042
0.7031 Intermediate Similarity NPC88877
0.7031 Intermediate Similarity NPC476591
0.7021 Intermediate Similarity NPC226511
0.7018 Intermediate Similarity NPC221763
0.6981 Remote Similarity NPC207815
0.6981 Remote Similarity NPC267110
0.6949 Remote Similarity NPC474267
0.6949 Remote Similarity NPC159650
0.6949 Remote Similarity NPC133600
0.6949 Remote Similarity NPC222852
0.6949 Remote Similarity NPC22897
0.6935 Remote Similarity NPC470688
0.6935 Remote Similarity NPC282760
0.6935 Remote Similarity NPC478098
0.6935 Remote Similarity NPC478099
0.6923 Remote Similarity NPC308331
0.6909 Remote Similarity NPC191643
0.6897 Remote Similarity NPC471279
0.6897 Remote Similarity NPC212730
0.6897 Remote Similarity NPC265551
0.6897 Remote Similarity NPC471277
0.6885 Remote Similarity NPC474774
0.6875 Remote Similarity NPC287705
0.6875 Remote Similarity NPC474823
0.6875 Remote Similarity NPC276290
0.6852 Remote Similarity NPC275316
0.6842 Remote Similarity NPC10316
0.6842 Remote Similarity NPC200845
0.6842 Remote Similarity NPC128061
0.6842 Remote Similarity NPC223677
0.6842 Remote Similarity NPC49028
0.6842 Remote Similarity NPC28779
0.6833 Remote Similarity NPC26223
0.6833 Remote Similarity NPC299730
0.6833 Remote Similarity NPC45097
0.6825 Remote Similarity NPC478101
0.6818 Remote Similarity NPC163003
0.6818 Remote Similarity NPC186531
0.6818 Remote Similarity NPC84038
0.6818 Remote Similarity NPC129665
0.6818 Remote Similarity NPC257618
0.6809 Remote Similarity NPC185839
0.6792 Remote Similarity NPC68577
0.6786 Remote Similarity NPC71761
0.6774 Remote Similarity NPC329698
0.6774 Remote Similarity NPC226066
0.6769 Remote Similarity NPC475004
0.6731 Remote Similarity NPC117572
0.6727 Remote Similarity NPC178586
0.6724 Remote Similarity NPC150717
0.6724 Remote Similarity NPC245002
0.6724 Remote Similarity NPC327388
0.6721 Remote Similarity NPC26810
0.6721 Remote Similarity NPC15193
0.6721 Remote Similarity NPC113293
0.6719 Remote Similarity NPC472266
0.6719 Remote Similarity NPC478097
0.6719 Remote Similarity NPC21998
0.6719 Remote Similarity NPC225272
0.6719 Remote Similarity NPC478100
0.6716 Remote Similarity NPC269206
0.6716 Remote Similarity NPC135703
0.6716 Remote Similarity NPC58956
0.6716 Remote Similarity NPC474705
0.6716 Remote Similarity NPC295633
0.6667 Remote Similarity NPC202011
0.6667 Remote Similarity NPC40805
0.6667 Remote Similarity NPC151761
0.6667 Remote Similarity NPC180840
0.6667 Remote Similarity NPC97570
0.6667 Remote Similarity NPC273600
0.6667 Remote Similarity NPC137538
0.6667 Remote Similarity NPC234597
0.6667 Remote Similarity NPC234084
0.6667 Remote Similarity NPC471556
0.6667 Remote Similarity NPC471566
0.6667 Remote Similarity NPC470123
0.6667 Remote Similarity NPC159535
0.6667 Remote Similarity NPC223675
0.6667 Remote Similarity NPC469660
0.6667 Remote Similarity NPC270796
0.6667 Remote Similarity NPC250919
0.6667 Remote Similarity NPC471565
0.6667 Remote Similarity NPC218486
0.6667 Remote Similarity NPC220766
0.6667 Remote Similarity NPC106819
0.6667 Remote Similarity NPC474127
0.6618 Remote Similarity NPC140287
0.6618 Remote Similarity NPC114727
0.6618 Remote Similarity NPC474758
0.6618 Remote Similarity NPC117746
0.6618 Remote Similarity NPC259599
0.6618 Remote Similarity NPC476355
0.6618 Remote Similarity NPC294434
0.6618 Remote Similarity NPC15499
0.6618 Remote Similarity NPC476590
0.6615 Remote Similarity NPC477117
0.6615 Remote Similarity NPC310210
0.6613 Remote Similarity NPC132243
0.661 Remote Similarity NPC472445
0.661 Remote Similarity NPC323597
0.661 Remote Similarity NPC211752
0.661 Remote Similarity NPC44542
0.661 Remote Similarity NPC323498
0.6604 Remote Similarity NPC87137
0.66 Remote Similarity NPC159773
0.6596 Remote Similarity NPC38497
0.6562 Remote Similarity NPC315115
0.6562 Remote Similarity NPC475675
0.6562 Remote Similarity NPC475555
0.6562 Remote Similarity NPC191233
0.6562 Remote Similarity NPC284447
0.6557 Remote Similarity NPC471278
0.6557 Remote Similarity NPC130953
0.6552 Remote Similarity NPC52264
0.6545 Remote Similarity NPC225974
0.6531 Remote Similarity NPC182840
0.6531 Remote Similarity NPC103213
0.6531 Remote Similarity NPC29091
0.6531 Remote Similarity NPC255042
0.6522 Remote Similarity NPC63354
0.6522 Remote Similarity NPC329852
0.6522 Remote Similarity NPC478193
0.6522 Remote Similarity NPC478191
0.6522 Remote Similarity NPC478192
0.6522 Remote Similarity NPC228978
0.6522 Remote Similarity NPC469414
0.6522 Remote Similarity NPC478196
0.6522 Remote Similarity NPC478195
0.6522 Remote Similarity NPC329826

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC135698 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
0.9574 High Similarity NPD6927 Phase 3
0.7917 Intermediate Similarity NPD6097 Approved
0.7917 Intermediate Similarity NPD6096 Approved
0.78 Intermediate Similarity NPD5343 Approved
0.6935 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6774 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6731 Remote Similarity NPD4222 Approved
0.6731 Remote Similarity NPD39 Approved
0.6731 Remote Similarity NPD3174 Discontinued
0.6667 Remote Similarity NPD5326 Phase 3
0.6667 Remote Similarity NPD4220 Pre-registration
0.6545 Remote Similarity NPD2268 Discontinued
0.6531 Remote Similarity NPD5783 Phase 3
0.6522 Remote Similarity NPD1452 Discontinued
0.6522 Remote Similarity NPD8039 Approved
0.65 Remote Similarity NPD6109 Phase 1
0.6415 Remote Similarity NPD4265 Approved
0.6364 Remote Similarity NPD3173 Approved
0.6346 Remote Similarity NPD9411 Phase 1
0.629 Remote Similarity NPD4246 Clinical (unspecified phase)
0.614 Remote Similarity NPD28 Approved
0.614 Remote Similarity NPD29 Approved
0.6111 Remote Similarity NPD9378 Approved
0.5938 Remote Similarity NPD9418 Clinical (unspecified phase)
0.5932 Remote Similarity NPD3172 Approved
0.5921 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5921 Remote Similarity NPD5209 Approved
0.5833 Remote Similarity NPD3195 Phase 2
0.5833 Remote Similarity NPD4266 Approved
0.5833 Remote Similarity NPD3194 Approved
0.5833 Remote Similarity NPD3196 Approved
0.5806 Remote Similarity NPD8779 Phase 3
0.58 Remote Similarity NPD9115 Approved
0.5735 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5714 Remote Similarity NPD585 Clinical (unspecified phase)
0.5696 Remote Similarity NPD6082 Clinical (unspecified phase)
0.569 Remote Similarity NPD9437 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   5355856
ChEMBL   CHEMBL3187344
ZINC  

Physicochemical Properties

Molecular Weight:  224.18
ALogP:  2.507
MLogP:  2.78
XLogP:  4.086
# Rotatable Bonds:  12
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# 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