Natural Product: NPC189677

Natural Product ID:  NPC189677
Common Name:   (10E)-10-(2-Hydroxy-1-Methylethylidene)-3,7-Dimethylcyclodeca-3,7-Dien-1-One
IUPAC Name:   (3E,7E,10E)-10-(1-hydroxypropan-2-ylidene)-3,7-dimethylcyclodeca-3,7-dien-1-one
Synonyms:  
Molecular Formula:   C15H22O2
Standard InCHIKey:  OYONKNQJEXRUQZ-UPXYLJBOSA-N
Standard InCHI:  InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3/b11-7+,12-6+,14-13+
Canonical SMILES:  OC/C(=C/1C/C=C(C)/CC/C=C(/CC1=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
NPO33283 zedoariae rhizoma NA NA NA PMID[9871681]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = -21.7 % Open TG-GATES in vivo data: Biochemistry
NPT32 Organism Mus musculus Mus musculus Inhibition = -14.6 % Open TG-GATES in vivo data: Biochemistry
NPT32 Organism Mus musculus Mus musculus Inhibition = 36.1 % Open TG-GATES in vivo data: Biochemistry
NPT32 Organism Mus musculus Mus musculus Inhibition = 21.5 % Open TG-GATES in vivo data: Biochemistry

  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 NPC189677 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
0.8627 High Similarity NPC267110
0.8333 Intermediate Similarity NPC217188
0.8113 Intermediate Similarity NPC225974
0.8113 Intermediate Similarity NPC20934
0.8113 Intermediate Similarity NPC288381
0.807 Intermediate Similarity NPC268185
0.8 Intermediate Similarity NPC301972
0.7833 Intermediate Similarity NPC64985
0.7759 Intermediate Similarity NPC71755
0.7679 Intermediate Similarity NPC61177
0.7458 Intermediate Similarity NPC283502
0.7414 Intermediate Similarity NPC317899
0.7321 Intermediate Similarity NPC474495
0.7321 Intermediate Similarity NPC473672
0.7308 Intermediate Similarity NPC116934
0.7288 Intermediate Similarity NPC40148
0.7273 Intermediate Similarity NPC236208
0.7258 Intermediate Similarity NPC260573
0.7231 Intermediate Similarity NPC106613
0.7231 Intermediate Similarity NPC269985
0.7222 Intermediate Similarity NPC8610
0.7222 Intermediate Similarity NPC262558
0.7206 Intermediate Similarity NPC275098
0.72 Intermediate Similarity NPC29091
0.72 Intermediate Similarity NPC255042
0.72 Intermediate Similarity NPC182840
0.72 Intermediate Similarity NPC103213
0.717 Intermediate Similarity NPC304079
0.717 Intermediate Similarity NPC6963
0.7167 Intermediate Similarity NPC135863
0.7143 Intermediate Similarity NPC15325
0.7143 Intermediate Similarity NPC190049
0.7119 Intermediate Similarity NPC471239
0.7077 Intermediate Similarity NPC472072
0.7069 Intermediate Similarity NPC284224
0.7069 Intermediate Similarity NPC474496
0.7059 Intermediate Similarity NPC474884
0.7049 Intermediate Similarity NPC155025
0.7037 Intermediate Similarity NPC140501
0.7037 Intermediate Similarity NPC191337
0.7037 Intermediate Similarity NPC160628
0.7 Intermediate Similarity NPC472808
0.7 Intermediate Similarity NPC324224
0.6984 Remote Similarity NPC113293
0.6984 Remote Similarity NPC168407
0.6984 Remote Similarity NPC269737
0.6964 Remote Similarity NPC153538
0.6957 Remote Similarity NPC323437
0.6957 Remote Similarity NPC29542
0.6957 Remote Similarity NPC201562
0.6957 Remote Similarity NPC186042
0.6949 Remote Similarity NPC300121
0.6949 Remote Similarity NPC474127
0.6935 Remote Similarity NPC278202
0.6935 Remote Similarity NPC286189
0.6923 Remote Similarity NPC269823
0.6912 Remote Similarity NPC286154
0.6909 Remote Similarity NPC100380
0.6909 Remote Similarity NPC308331
0.6897 Remote Similarity NPC35756
0.6885 Remote Similarity NPC249850
0.6885 Remote Similarity NPC293437
0.6885 Remote Similarity NPC193975
0.6866 Remote Similarity NPC117804
0.6866 Remote Similarity NPC309466
0.6863 Remote Similarity NPC15934
0.6857 Remote Similarity NPC227396
0.6857 Remote Similarity NPC215050
0.6852 Remote Similarity NPC477686
0.6852 Remote Similarity NPC25771
0.6842 Remote Similarity NPC72699
0.6842 Remote Similarity NPC474460
0.6833 Remote Similarity NPC275472
0.6825 Remote Similarity NPC99487
0.6825 Remote Similarity NPC327112
0.6818 Remote Similarity NPC137163
0.6812 Remote Similarity NPC319163
0.6812 Remote Similarity NPC67076
0.68 Remote Similarity NPC185839
0.6792 Remote Similarity NPC213538
0.6792 Remote Similarity NPC256766
0.6786 Remote Similarity NPC324812
0.6774 Remote Similarity NPC254095
0.6774 Remote Similarity NPC223679
0.6774 Remote Similarity NPC471619
0.6769 Remote Similarity NPC150162
0.6769 Remote Similarity NPC475221
0.6765 Remote Similarity NPC143396
0.6757 Remote Similarity NPC470945
0.6757 Remote Similarity NPC470947
0.6757 Remote Similarity NPC470946
0.6727 Remote Similarity NPC474362
0.6727 Remote Similarity NPC474202
0.6724 Remote Similarity NPC59408
0.6724 Remote Similarity NPC93639
0.6724 Remote Similarity NPC244038
0.6724 Remote Similarity NPC71053
0.6724 Remote Similarity NPC151782
0.6724 Remote Similarity NPC477458
0.6719 Remote Similarity NPC64971
0.6667 Remote Similarity NPC48058
0.6667 Remote Similarity NPC248884
0.6667 Remote Similarity NPC318306
0.6667 Remote Similarity NPC205615
0.6667 Remote Similarity NPC180840
0.6667 Remote Similarity NPC16279
0.6667 Remote Similarity NPC145311
0.6667 Remote Similarity NPC292463
0.6667 Remote Similarity NPC473652
0.6667 Remote Similarity NPC85079
0.6667 Remote Similarity NPC474329
0.6667 Remote Similarity NPC256640
0.6667 Remote Similarity NPC474304
0.6667 Remote Similarity NPC31194
0.6667 Remote Similarity NPC68819
0.6667 Remote Similarity NPC7940
0.662 Remote Similarity NPC227814
0.662 Remote Similarity NPC144995
0.6618 Remote Similarity NPC474823
0.6615 Remote Similarity NPC68110
0.6615 Remote Similarity NPC473508
0.6613 Remote Similarity NPC129150
0.6613 Remote Similarity NPC192843
0.6613 Remote Similarity NPC281230
0.661 Remote Similarity NPC68014
0.6607 Remote Similarity NPC471752
0.6607 Remote Similarity NPC87137
0.6607 Remote Similarity NPC124183
0.6607 Remote Similarity NPC35141
0.66 Remote Similarity NPC38497
0.6575 Remote Similarity NPC473536
0.6575 Remote Similarity NPC203403
0.6575 Remote Similarity NPC97173
0.6575 Remote Similarity NPC82666
0.6575 Remote Similarity NPC471061
0.6575 Remote Similarity NPC86917
0.6571 Remote Similarity NPC95863
0.6557 Remote Similarity NPC329686
0.6557 Remote Similarity NPC232247
0.6557 Remote Similarity NPC251666
0.6557 Remote Similarity NPC227135
0.6552 Remote Similarity NPC221467
0.6552 Remote Similarity NPC182102
0.6552 Remote Similarity NPC228776
0.6552 Remote Similarity NPC236338
0.6552 Remote Similarity NPC32351
0.6552 Remote Similarity NPC26960
0.6552 Remote Similarity NPC473487
0.6545 Remote Similarity NPC138935
0.6538 Remote Similarity NPC217923
0.6528 Remote Similarity NPC474885
0.6528 Remote Similarity NPC315552
0.6528 Remote Similarity NPC474011
0.6522 Remote Similarity NPC475982
0.6522 Remote Similarity NPC136473
0.6522 Remote Similarity NPC475004
0.6515 Remote Similarity NPC470320
0.6515 Remote Similarity NPC300593
0.6508 Remote Similarity NPC181872
0.6508 Remote Similarity NPC226848
0.6508 Remote Similarity NPC21946
0.65 Remote Similarity NPC296311
0.65 Remote Similarity NPC45283
0.6486 Remote Similarity NPC471465
0.6486 Remote Similarity NPC475994
0.6486 Remote Similarity NPC196653
0.6486 Remote Similarity NPC478122
0.6481 Remote Similarity NPC304151
0.6471 Remote Similarity NPC122627
0.6471 Remote Similarity NPC25298
0.6462 Remote Similarity NPC26810
0.6452 Remote Similarity NPC325977
0.6452 Remote Similarity NPC48891
0.6441 Remote Similarity NPC43053
0.6441 Remote Similarity NPC27438
0.6441 Remote Similarity NPC234829
0.6438 Remote Similarity NPC301207
0.6438 Remote Similarity NPC263582
0.6438 Remote Similarity NPC469646
0.6429 Remote Similarity NPC269074
0.6429 Remote Similarity NPC166788
0.6429 Remote Similarity NPC270706
0.6429 Remote Similarity NPC318766
0.6429 Remote Similarity NPC203819
0.6418 Remote Similarity NPC176215
0.6418 Remote Similarity NPC296436
0.6418 Remote Similarity NPC136164
0.6418 Remote Similarity NPC308844
0.6418 Remote Similarity NPC282760
0.6418 Remote Similarity NPC245947
0.6418 Remote Similarity NPC255863
0.6418 Remote Similarity NPC133904
0.6418 Remote Similarity NPC273600
0.6418 Remote Similarity NPC471556
0.6415 Remote Similarity NPC18205
0.6415 Remote Similarity NPC12319
0.6415 Remote Similarity NPC101147
0.6415 Remote Similarity NPC111474
0.6406 Remote Similarity NPC322002
0.6406 Remote Similarity NPC475931

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC189677 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
0.7037 Intermediate Similarity NPD4265 Approved
0.6833 Remote Similarity NPD4627 Clinical (unspecified phase)
0.6825 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4220 Pre-registration
0.6538 Remote Similarity NPD5783 Phase 3
0.6364 Remote Similarity NPD9411 Phase 1
0.629 Remote Similarity NPD342 Phase 1
0.6212 Remote Similarity NPD368 Approved
0.6167 Remote Similarity NPD6927 Phase 3
0.614 Remote Similarity NPD39 Approved
0.6133 Remote Similarity NPD4756 Discovery
0.6119 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6087 Remote Similarity NPD3704 Approved
0.6087 Remote Similarity NPD7331 Phase 2
0.6 Remote Similarity NPD4247 Clinical (unspecified phase)
0.597 Remote Similarity NPD4194 Approved
0.597 Remote Similarity NPD4192 Approved
0.597 Remote Similarity NPD4191 Approved
0.597 Remote Similarity NPD4193 Approved
0.5938 Remote Similarity NPD4219 Approved
0.5875 Remote Similarity NPD6110 Phase 1
0.5862 Remote Similarity NPD4222 Approved
0.5846 Remote Similarity NPD8779 Phase 3
0.5844 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5833 Remote Similarity NPD3173 Approved
0.5797 Remote Similarity NPD3197 Phase 1
0.5789 Remote Similarity NPD5326 Phase 3
0.5732 Remote Similarity NPD1696 Phase 3
0.5732 Remote Similarity NPD5363 Approved
0.5714 Remote Similarity NPD3172 Approved
0.5714 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5696 Remote Similarity NPD4252 Approved
0.5696 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5652 Remote Similarity NPD3210 Clinical (unspecified phase)
0.5641 Remote Similarity NPD4268 Approved
0.5641 Remote Similarity NPD4271 Approved
0.5634 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5625 Remote Similarity NPD3194 Approved
0.5625 Remote Similarity NPD3196 Approved
0.5625 Remote Similarity NPD3195 Phase 2
0.5625 Remote Similarity NPD4266 Approved
0.5625 Remote Similarity NPD539 Approved

Structure

External Identifiers

PubChem CID   10399140
ChEMBL   CHEMBL432640
ZINC  

Physicochemical Properties

Molecular Weight:  234.16
ALogP:  2.5085
MLogP:  2.89
XLogP:  1.905
# Rotatable Bonds:  5
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  17

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs