Natural Product: NPC49028

Natural Product ID:  NPC49028
Common Name:   4-Methoxycarbonyl-5-Methylhex-4-Enoic Acid
IUPAC Name:   4-methoxycarbonyl-5-methylhex-4-enoic acid
Synonyms:  
Molecular Formula:   C9H14O4
Standard InCHIKey:  AJDHMUGYYXWKAC-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H14O4/c1-6(2)7(9(12)13-3)4-5-8(10)11/h4-5H2,1-3H3,(H,10,11)
Canonical SMILES:  COC(=O)C(=C(C)C)CCC(=O)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
NPO32963 acremonium sp. Species NA Eukaryota PMID[12444684]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1 Others Radical scavenging activity Activity = 35.1 % DrugMatrix in vitro pharmacology data
NPT1 Others Radical scavenging activity Activity = 3.4 % PubChem BioAssay data set
NPT2 Others Unspecified Inhibition = -16.3 % 15715488
NPT2 Others Unspecified Inhibition = -8.6 % 12193037
NPT1 Others Radical scavenging activity Activity = 10.3 % 8289060

  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 NPC49028 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
0.9423 High Similarity NPC154626
0.8846 High Similarity NPC15129
0.7812 Intermediate Similarity NPC79220
0.7581 Intermediate Similarity NPC68110
0.7538 Intermediate Similarity NPC287705
0.7049 Intermediate Similarity NPC293437
0.7049 Intermediate Similarity NPC249850
0.7049 Intermediate Similarity NPC135863
0.6935 Remote Similarity NPC254095
0.6909 Remote Similarity NPC270706
0.6885 Remote Similarity NPC473936
0.6842 Remote Similarity NPC135698
0.6812 Remote Similarity NPC202011
0.6786 Remote Similarity NPC128280
0.6786 Remote Similarity NPC87137
0.6724 Remote Similarity NPC236338
0.6719 Remote Similarity NPC79756
0.6667 Remote Similarity NPC223679
0.6667 Remote Similarity NPC21946
0.6667 Remote Similarity NPC206924
0.662 Remote Similarity NPC144419
0.6615 Remote Similarity NPC151648
0.6575 Remote Similarity NPC271986
0.6571 Remote Similarity NPC67183
0.6567 Remote Similarity NPC282760
0.6567 Remote Similarity NPC470123
0.6562 Remote Similarity NPC82465
0.6557 Remote Similarity NPC478120
0.6528 Remote Similarity NPC476590
0.6528 Remote Similarity NPC114727
0.6515 Remote Similarity NPC155849
0.6508 Remote Similarity NPC129150
0.6508 Remote Similarity NPC294938
0.6471 Remote Similarity NPC248125
0.6438 Remote Similarity NPC478195
0.6438 Remote Similarity NPC478196
0.6438 Remote Similarity NPC478194
0.6438 Remote Similarity NPC478191
0.6438 Remote Similarity NPC478193
0.6438 Remote Similarity NPC478192
0.6429 Remote Similarity NPC6963
0.6429 Remote Similarity NPC304079
0.6429 Remote Similarity NPC473277
0.6429 Remote Similarity NPC475982
0.6406 Remote Similarity NPC471619
0.6377 Remote Similarity NPC203335
0.6377 Remote Similarity NPC132286
0.6364 Remote Similarity NPC217537
0.6364 Remote Similarity NPC26810
0.6351 Remote Similarity NPC205615
0.6351 Remote Similarity NPC16279
0.6351 Remote Similarity NPC256640
0.6338 Remote Similarity NPC315285
0.6329 Remote Similarity NPC474251
0.6324 Remote Similarity NPC471566
0.6324 Remote Similarity NPC478098
0.6324 Remote Similarity NPC471556
0.6324 Remote Similarity NPC471565
0.6324 Remote Similarity NPC475110
0.6324 Remote Similarity NPC478099
0.6316 Remote Similarity NPC47946
0.6316 Remote Similarity NPC117572
0.6316 Remote Similarity NPC26600
0.6308 Remote Similarity NPC97570
0.6308 Remote Similarity NPC86789
0.6301 Remote Similarity NPC177030
0.629 Remote Similarity NPC474127
0.6286 Remote Similarity NPC238223
0.6286 Remote Similarity NPC474823
0.6269 Remote Similarity NPC474658
0.6269 Remote Similarity NPC473737
0.6269 Remote Similarity NPC474774
0.6269 Remote Similarity NPC475073
0.6267 Remote Similarity NPC475711
0.625 Remote Similarity NPC283502
0.625 Remote Similarity NPC477018
0.625 Remote Similarity NPC100921
0.625 Remote Similarity NPC133098
0.6232 Remote Similarity NPC478101
0.6216 Remote Similarity NPC329852
0.6216 Remote Similarity NPC161038
0.6216 Remote Similarity NPC68624
0.6212 Remote Similarity NPC309408
0.6207 Remote Similarity NPC197467
0.6207 Remote Similarity NPC308331
0.6203 Remote Similarity NPC188717
0.6203 Remote Similarity NPC211455
0.6197 Remote Similarity NPC236208
0.6197 Remote Similarity NPC475004
0.6197 Remote Similarity NPC88877
0.6197 Remote Similarity NPC476591
0.6197 Remote Similarity NPC494
0.6184 Remote Similarity NPC108816
0.6184 Remote Similarity NPC28049
0.6184 Remote Similarity NPC102065
0.6184 Remote Similarity NPC93763
0.6184 Remote Similarity NPC85743
0.6184 Remote Similarity NPC264391
0.6176 Remote Similarity NPC173409
0.6176 Remote Similarity NPC53136
0.6173 Remote Similarity NPC309211
0.6173 Remote Similarity NPC122502
0.6173 Remote Similarity NPC164393
0.6173 Remote Similarity NPC477010
0.6167 Remote Similarity NPC15789
0.6164 Remote Similarity NPC238948
0.6164 Remote Similarity NPC215745
0.6164 Remote Similarity NPC12815
0.6154 Remote Similarity NPC34416
0.6143 Remote Similarity NPC122627
0.6143 Remote Similarity NPC478100
0.6143 Remote Similarity NPC478097
0.6143 Remote Similarity NPC194871
0.6133 Remote Similarity NPC68819
0.6133 Remote Similarity NPC238554
0.6133 Remote Similarity NPC225022
0.6125 Remote Similarity NPC156804
0.6119 Remote Similarity NPC15193
0.6119 Remote Similarity NPC55376
0.6119 Remote Similarity NPC263732
0.6111 Remote Similarity NPC476012
0.6111 Remote Similarity NPC299932
0.6111 Remote Similarity NPC475113
0.6111 Remote Similarity NPC315597
0.6104 Remote Similarity NPC99651
0.6102 Remote Similarity NPC91495
0.6098 Remote Similarity NPC473248
0.6098 Remote Similarity NPC159750
0.6098 Remote Similarity NPC154097
0.6098 Remote Similarity NPC470401
0.6098 Remote Similarity NPC473649
0.6098 Remote Similarity NPC477012
0.6094 Remote Similarity NPC40148
0.6087 Remote Similarity NPC96414
0.6087 Remote Similarity NPC19769
0.6087 Remote Similarity NPC320642
0.6087 Remote Similarity NPC273600
0.6087 Remote Similarity NPC131174
0.6081 Remote Similarity NPC92558
0.6076 Remote Similarity NPC131002
0.6076 Remote Similarity NPC329829
0.6076 Remote Similarity NPC475159
0.6076 Remote Similarity NPC473529
0.6076 Remote Similarity NPC11332
0.6076 Remote Similarity NPC473780
0.6076 Remote Similarity NPC180363
0.6076 Remote Similarity NPC73310
0.6076 Remote Similarity NPC145914
0.6076 Remote Similarity NPC65930
0.6076 Remote Similarity NPC473712
0.6076 Remote Similarity NPC94875
0.6066 Remote Similarity NPC43053
0.6066 Remote Similarity NPC48162
0.6061 Remote Similarity NPC329550
0.6061 Remote Similarity NPC329249
0.6061 Remote Similarity NPC286189
0.6061 Remote Similarity NPC133600
0.6056 Remote Similarity NPC310210
0.6056 Remote Similarity NPC218477
0.6056 Remote Similarity NPC470256
0.6053 Remote Similarity NPC24827
0.6053 Remote Similarity NPC477203
0.6053 Remote Similarity NPC275530
0.6053 Remote Similarity NPC228902
0.6049 Remote Similarity NPC473671
0.6049 Remote Similarity NPC319036
0.6049 Remote Similarity NPC235809
0.6049 Remote Similarity NPC9678
0.6049 Remote Similarity NPC329615
0.6049 Remote Similarity NPC25764
0.6049 Remote Similarity NPC329838
0.6049 Remote Similarity NPC120398
0.6049 Remote Similarity NPC39167
0.6049 Remote Similarity NPC292809
0.6049 Remote Similarity NPC322529
0.6049 Remote Similarity NPC473156
0.6049 Remote Similarity NPC39279
0.6049 Remote Similarity NPC475268
0.6049 Remote Similarity NPC202055
0.6049 Remote Similarity NPC470400
0.6049 Remote Similarity NPC137033
0.6049 Remote Similarity NPC471567
0.6049 Remote Similarity NPC77871
0.6032 Remote Similarity NPC218486
0.6032 Remote Similarity NPC87394
0.6032 Remote Similarity NPC322461
0.6029 Remote Similarity NPC2328
0.6027 Remote Similarity NPC112983
0.6027 Remote Similarity NPC84038
0.6027 Remote Similarity NPC477086
0.6027 Remote Similarity NPC316185
0.6027 Remote Similarity NPC477087
0.6027 Remote Similarity NPC124072
0.6027 Remote Similarity NPC162571
0.6027 Remote Similarity NPC269103
0.6026 Remote Similarity NPC160582
0.6026 Remote Similarity NPC47653
0.6026 Remote Similarity NPC474510
0.6026 Remote Similarity NPC121374
0.6024 Remote Similarity NPC89001

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC49028 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
0.75 Intermediate Similarity NPD9411 Phase 1
0.661 Remote Similarity NPD6927 Phase 3
0.6316 Remote Similarity NPD4222 Approved
0.6 Remote Similarity NPD3173 Approved
0.6 Remote Similarity NPD4220 Pre-registration
0.5915 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5844 Remote Similarity NPD4756 Discovery
0.5833 Remote Similarity NPD5343 Approved
0.5763 Remote Similarity NPD39 Approved
0.5735 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5698 Remote Similarity NPD6698 Approved
0.5698 Remote Similarity NPD46 Approved
0.569 Remote Similarity NPD5326 Phase 3
0.5672 Remote Similarity NPD9119 Approved
0.5672 Remote Similarity NPD69 Approved
0.5634 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5625 Remote Similarity NPD3172 Approved

Structure

External Identifiers

PubChem CID   10932148
ChEMBL   CHEMBL451338
ZINC  

Physicochemical Properties

Molecular Weight:  186.09
ALogP:  1.2292
MLogP:  2.01
XLogP:  0.67
# Rotatable Bonds:  9
Polar Surface Area:  63.6
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  13

Download Data

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