Natural Product: NPC50368

Natural Product ID:  NPC50368
Common Name:   10,11-Dihydro-Dibenz[B,F]Oxepin-2,4-Diol
IUPAC Name:   5,6-dihydrobenzo[b][1]benzoxepine-1,3-diol
Synonyms:  
Molecular Formula:   C14H12O3
Standard InCHIKey:  CYFMLBQMCKMNJT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C14H12O3/c15-11-7-10-6-5-9-3-1-2-4-13(9)17-14(10)12(16)8-11/h1-4,7-8,15-16H,5-6H2
Canonical SMILES:  Oc1cc2CCc3c(Oc2c(c1)O)cccc3
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
NPO7863 Dioscorea opposita Species Dioscoreaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1 Others Radical scavenging activity IC50 > 100 ug/ml 19303782
NPT2 Others Unspecified IC50 > 100 ug/ml 19303782
NPT325 Individual Protein Cyclooxygenase-2 Ovis aries IC50 = 6.4 ug/ml 19303782
NPT2 Others Unspecified Ratio IC50 = 15.6 19303782
NPT324 Individual Protein Cyclooxygenase-1 Ovis aries IC50 > 100 ug/ml 19303782

  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 NPC50368 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
0.9593 High Similarity NPC63179
0.9375 High Similarity NPC201357
0.9375 High Similarity NPC255147
0.9375 High Similarity NPC281521
0.9219 High Similarity NPC269528
0.92 High Similarity NPC216836
0.9147 High Similarity NPC106215
0.9141 High Similarity NPC161203
0.9127 High Similarity NPC226331
0.9127 High Similarity NPC266691
0.9127 High Similarity NPC46274
0.9077 High Similarity NPC134968
0.907 High Similarity NPC94236
0.907 High Similarity NPC37196
0.9055 High Similarity NPC45824
0.9048 High Similarity NPC250432
0.9048 High Similarity NPC5447
0.9032 High Similarity NPC121115
0.9008 High Similarity NPC472336
0.9008 High Similarity NPC476698
0.9008 High Similarity NPC472334
0.8992 High Similarity NPC86655
0.8992 High Similarity NPC202762
0.8984 High Similarity NPC234488
0.8984 High Similarity NPC214860
0.8984 High Similarity NPC229231
0.8984 High Similarity NPC220935
0.8984 High Similarity NPC51840
0.8984 High Similarity NPC311680
0.8984 High Similarity NPC299221
0.8976 High Similarity NPC19694
0.896 High Similarity NPC228972
0.896 High Similarity NPC122792
0.8952 High Similarity NPC135414
0.8939 High Similarity NPC107551
0.8939 High Similarity NPC102904
0.8939 High Similarity NPC176051
0.8939 High Similarity NPC276490
0.8939 High Similarity NPC474282
0.8939 High Similarity NPC326797
0.8939 High Similarity NPC103976
0.8931 High Similarity NPC472337
0.8915 High Similarity NPC45715
0.8915 High Similarity NPC232275
0.8915 High Similarity NPC474356
0.8915 High Similarity NPC12275
0.8906 High Similarity NPC58164
0.8906 High Similarity NPC10225
0.8898 High Similarity NPC470699
0.8872 High Similarity NPC25966
0.8872 High Similarity NPC319647
0.8872 High Similarity NPC292882
0.8872 High Similarity NPC245207
0.8872 High Similarity NPC127218
0.8846 High Similarity NPC185604
0.8846 High Similarity NPC6451
0.8846 High Similarity NPC61477
0.8846 High Similarity NPC219876
0.8846 High Similarity NPC127624
0.8846 High Similarity NPC261619
0.8846 High Similarity NPC126029
0.8846 High Similarity NPC15658
0.8846 High Similarity NPC78770
0.8837 High Similarity NPC91291
0.8819 High Similarity NPC112596
0.8819 High Similarity NPC181361
0.8819 High Similarity NPC476006
0.8806 High Similarity NPC160283
0.8806 High Similarity NPC254759
0.88 High Similarity NPC41562
0.88 High Similarity NPC246967
0.8788 High Similarity NPC94750
0.8788 High Similarity NPC195022
0.8788 High Similarity NPC474206
0.8788 High Similarity NPC121812
0.8788 High Similarity NPC112939
0.8788 High Similarity NPC470356
0.8788 High Similarity NPC112246
0.8779 High Similarity NPC229442
0.8779 High Similarity NPC475840
0.8779 High Similarity NPC168059
0.8769 High Similarity NPC220825
0.8769 High Similarity NPC82503
0.8769 High Similarity NPC268342
0.8769 High Similarity NPC268266
0.8769 High Similarity NPC42760
0.876 High Similarity NPC190144
0.875 High Similarity NPC74817
0.875 High Similarity NPC236760
0.875 High Similarity NPC246620
0.875 High Similarity NPC82679
0.875 High Similarity NPC124452
0.875 High Similarity NPC266555
0.875 High Similarity NPC324112
0.875 High Similarity NPC293054
0.875 High Similarity NPC169474
0.875 High Similarity NPC236791
0.875 High Similarity NPC210355
0.875 High Similarity NPC282000
0.875 High Similarity NPC159968
0.8741 High Similarity NPC471389
0.874 High Similarity NPC234400
0.874 High Similarity NPC60885
0.8731 High Similarity NPC19869
0.873 High Similarity NPC197757
0.873 High Similarity NPC95168
0.873 High Similarity NPC228922
0.8722 High Similarity NPC162659
0.8722 High Similarity NPC270456
0.8722 High Similarity NPC306441
0.8722 High Similarity NPC16435
0.8722 High Similarity NPC302701
0.8722 High Similarity NPC227503
0.8722 High Similarity NPC173660
0.8722 High Similarity NPC474639
0.8722 High Similarity NPC265433
0.8722 High Similarity NPC269091
0.8722 High Similarity NPC230734
0.8722 High Similarity NPC248727
0.872 High Similarity NPC145780
0.872 High Similarity NPC285289
0.8712 High Similarity NPC103967
0.8712 High Similarity NPC317380
0.8712 High Similarity NPC256307
0.8712 High Similarity NPC66840
0.8712 High Similarity NPC310854
0.8702 High Similarity NPC470752
0.8692 High Similarity NPC224157
0.8692 High Similarity NPC192687
0.8682 High Similarity NPC154866
0.8676 High Similarity NPC472335
0.8676 High Similarity NPC107161
0.8676 High Similarity NPC472332
0.8672 High Similarity NPC78974
0.8672 High Similarity NPC223136
0.8672 High Similarity NPC18924
0.8672 High Similarity NPC103823
0.8672 High Similarity NPC28730
0.8672 High Similarity NPC245060
0.8672 High Similarity NPC44748
0.8672 High Similarity NPC214406
0.8667 High Similarity NPC259519
0.8661 High Similarity NPC5796
0.8661 High Similarity NPC206487
0.8661 High Similarity NPC183446
0.8657 High Similarity NPC211549
0.8657 High Similarity NPC38874
0.8651 High Similarity NPC474864
0.8647 High Similarity NPC234333
0.8647 High Similarity NPC47398
0.8647 High Similarity NPC327382
0.8647 High Similarity NPC283009
0.8647 High Similarity NPC164787
0.8647 High Similarity NPC261873
0.8647 High Similarity NPC260898
0.8647 High Similarity NPC61946
0.8647 High Similarity NPC151224
0.8636 High Similarity NPC11060
0.8636 High Similarity NPC474810
0.8626 High Similarity NPC147317
0.8626 High Similarity NPC309787
0.8626 High Similarity NPC472597
0.8615 High Similarity NPC158477
0.8615 High Similarity NPC212015
0.8613 High Similarity NPC34245
0.8613 High Similarity NPC256555
0.8613 High Similarity NPC110067
0.8613 High Similarity NPC477616
0.8613 High Similarity NPC91492
0.8613 High Similarity NPC6568
0.8613 High Similarity NPC7439
0.8605 High Similarity NPC252131
0.8603 High Similarity NPC311530
0.8603 High Similarity NPC247291
0.8594 High Similarity NPC117214
0.8594 High Similarity NPC203133
0.8594 High Similarity NPC233410
0.8594 High Similarity NPC116907
0.8594 High Similarity NPC251855
0.8594 High Similarity NPC265483
0.8594 High Similarity NPC105925
0.8594 High Similarity NPC82483
0.8594 High Similarity NPC193544
0.8594 High Similarity NPC298757
0.8594 High Similarity NPC299584
0.8594 High Similarity NPC221077
0.8594 High Similarity NPC475169
0.8594 High Similarity NPC17943
0.8594 High Similarity NPC57490
0.8594 High Similarity NPC472093
0.8594 High Similarity NPC208950
0.8593 High Similarity NPC471388
0.8593 High Similarity NPC473739
0.8593 High Similarity NPC260741
0.8593 High Similarity NPC70682
0.8593 High Similarity NPC236306
0.8593 High Similarity NPC232164
0.8582 High Similarity NPC476639
0.8582 High Similarity NPC114155
0.8582 High Similarity NPC300846

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC50368 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
0.9127 High Similarity NPD1529 Clinical (unspecified phase)
0.9048 High Similarity NPD1530 Clinical (unspecified phase)
0.8846 High Similarity NPD1613 Approved
0.8846 High Similarity NPD1612 Clinical (unspecified phase)
0.8473 Intermediate Similarity NPD3027 Phase 3
0.814 Intermediate Similarity NPD1610 Phase 2
0.811 Intermediate Similarity NPD1548 Phase 1
0.8016 Intermediate Similarity NPD6671 Approved
0.7984 Intermediate Similarity NPD228 Approved
0.7926 Intermediate Similarity NPD4625 Phase 3
0.7879 Intermediate Similarity NPD4749 Approved
0.7869 Intermediate Similarity NPD968 Approved
0.7852 Intermediate Similarity NPD2801 Approved
0.7847 Intermediate Similarity NPD1511 Approved
0.7785 Intermediate Similarity NPD1934 Approved
0.7778 Intermediate Similarity NPD2861 Phase 2
0.7755 Intermediate Similarity NPD1653 Approved
0.7754 Intermediate Similarity NPD1558 Phase 1
0.774 Intermediate Similarity NPD1512 Approved
0.7721 Intermediate Similarity NPD4908 Phase 1
0.7647 Intermediate Similarity NPD3018 Phase 2
0.7609 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7594 Intermediate Similarity NPD422 Phase 1
0.752 Intermediate Similarity NPD290 Approved
0.75 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7482 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7481 Intermediate Similarity NPD2982 Phase 2
0.7481 Intermediate Similarity NPD2983 Phase 2
0.7463 Intermediate Similarity NPD1091 Approved
0.7459 Intermediate Similarity NPD1242 Phase 1
0.7442 Intermediate Similarity NPD5283 Phase 1
0.7407 Intermediate Similarity NPD2981 Phase 2
0.7403 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7403 Intermediate Similarity NPD3882 Suspended
0.7386 Intermediate Similarity NPD1465 Phase 2
0.7353 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7299 Intermediate Similarity NPD6696 Suspended
0.7296 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7296 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7296 Intermediate Similarity NPD6166 Phase 2
0.7267 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD3022 Approved
0.7266 Intermediate Similarity NPD3021 Approved
0.7266 Intermediate Similarity NPD4750 Phase 3
0.7259 Intermediate Similarity NPD3496 Discontinued
0.7258 Intermediate Similarity NPD940 Approved
0.7258 Intermediate Similarity NPD846 Approved
0.7254 Intermediate Similarity NPD4060 Phase 1
0.7241 Intermediate Similarity NPD6099 Approved
0.7241 Intermediate Similarity NPD6100 Approved
0.7206 Intermediate Similarity NPD1611 Approved
0.7205 Intermediate Similarity NPD3818 Discontinued
0.7203 Intermediate Similarity NPD447 Suspended
0.7194 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD2684 Approved
0.7177 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD1398 Phase 1
0.7153 Intermediate Similarity NPD1608 Approved
0.7133 Intermediate Similarity NPD943 Approved
0.7117 Intermediate Similarity NPD7074 Phase 3
0.7115 Intermediate Similarity NPD3817 Phase 2
0.7113 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD5177 Phase 3
0.7091 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7089 Intermediate Similarity NPD6234 Discontinued
0.708 Intermediate Similarity NPD1535 Discovery
0.7078 Intermediate Similarity NPD4675 Approved
0.7078 Intermediate Similarity NPD4678 Approved
0.7075 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD3540 Phase 1
0.7055 Intermediate Similarity NPD7054 Approved
0.7055 Intermediate Similarity NPD5844 Phase 1
0.7049 Intermediate Similarity NPD9296 Approved
0.7047 Intermediate Similarity NPD3750 Approved
0.7047 Intermediate Similarity NPD3892 Phase 2
0.7029 Intermediate Similarity NPD1481 Phase 2
0.7027 Intermediate Similarity NPD1549 Phase 2
0.7015 Intermediate Similarity NPD7340 Approved
0.7014 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7014 Intermediate Similarity NPD1240 Approved
0.7014 Intermediate Similarity NPD3620 Phase 2
0.7012 Intermediate Similarity NPD7472 Approved
0.7007 Intermediate Similarity NPD3539 Phase 1
0.7007 Intermediate Similarity NPD1551 Phase 2
0.7006 Intermediate Similarity NPD5402 Approved
0.7 Intermediate Similarity NPD2797 Approved
0.7 Intermediate Similarity NPD7199 Phase 2
0.7 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.6984 Remote Similarity NPD291 Approved
0.698 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6978 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6974 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6974 Remote Similarity NPD1754 Clinical (unspecified phase)
0.697 Remote Similarity NPD7843 Approved
0.697 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6959 Remote Similarity NPD2029 Clinical (unspecified phase)
0.695 Remote Similarity NPD6584 Phase 3
0.694 Remote Similarity NPD709 Approved
0.694 Remote Similarity NPD7157 Approved
0.6939 Remote Similarity NPD1510 Phase 2
0.6937 Remote Similarity NPD5494 Approved
0.6934 Remote Similarity NPD17 Approved
0.6934 Remote Similarity NPD5846 Approved
0.6934 Remote Similarity NPD6516 Phase 2
0.6933 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6929 Remote Similarity NPD3225 Approved
0.6923 Remote Similarity NPD7095 Approved
0.6918 Remote Similarity NPD1607 Approved
0.6914 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6906 Remote Similarity NPD2235 Phase 2
0.6906 Remote Similarity NPD2231 Phase 2
0.6892 Remote Similarity NPD2935 Discontinued
0.6886 Remote Similarity NPD7549 Discontinued
0.6879 Remote Similarity NPD37 Approved
0.6879 Remote Similarity NPD1203 Approved
0.6871 Remote Similarity NPD4538 Approved
0.6871 Remote Similarity NPD4536 Approved
0.6871 Remote Similarity NPD4537 Clinical (unspecified phase)
0.6867 Remote Similarity NPD6674 Discontinued
0.6867 Remote Similarity NPD1652 Phase 2
0.6867 Remote Similarity NPD6797 Phase 2
0.6863 Remote Similarity NPD7447 Phase 1
0.6861 Remote Similarity NPD3445 Approved
0.6861 Remote Similarity NPD1357 Approved
0.6861 Remote Similarity NPD3443 Approved
0.6861 Remote Similarity NPD3444 Approved
0.6859 Remote Similarity NPD4380 Phase 2
0.6855 Remote Similarity NPD4967 Phase 2
0.6855 Remote Similarity NPD844 Approved
0.6855 Remote Similarity NPD4965 Approved
0.6855 Remote Similarity NPD4966 Approved
0.6853 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6852 Remote Similarity NPD6232 Discontinued
0.6849 Remote Similarity NPD230 Phase 1
0.6846 Remote Similarity NPD5762 Approved
0.6846 Remote Similarity NPD5763 Approved
0.6842 Remote Similarity NPD7635 Approved
0.6838 Remote Similarity NPD5536 Phase 2
0.6835 Remote Similarity NPD3705 Approved
0.6833 Remote Similarity NPD9094 Approved
0.6828 Remote Similarity NPD2674 Phase 3
0.6828 Remote Similarity NPD6233 Phase 2
0.6826 Remote Similarity NPD7251 Discontinued
0.6824 Remote Similarity NPD5960 Phase 3
0.6824 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6824 Remote Similarity NPD5588 Approved
0.6824 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6813 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6813 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6812 Remote Similarity NPD1778 Approved
0.6809 Remote Similarity NPD8651 Approved
0.6809 Remote Similarity NPD2922 Phase 1
0.6805 Remote Similarity NPD8053 Approved
0.6805 Remote Similarity NPD8054 Approved
0.68 Remote Similarity NPD288 Approved
0.6797 Remote Similarity NPD7213 Phase 3
0.6797 Remote Similarity NPD1774 Approved
0.6797 Remote Similarity NPD7212 Phase 2
0.6797 Remote Similarity NPD4357 Discontinued
0.6795 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6792 Remote Similarity NPD6374 Clinical (unspecified phase)
0.6792 Remote Similarity NPD2560 Approved
0.6792 Remote Similarity NPD2563 Approved
0.679 Remote Similarity NPD1247 Approved
0.6788 Remote Similarity NPD1182 Approved
0.6788 Remote Similarity NPD7228 Approved
0.6786 Remote Similarity NPD2233 Approved
0.6786 Remote Similarity NPD7808 Phase 3
0.6786 Remote Similarity NPD2232 Approved
0.6786 Remote Similarity NPD2230 Approved
0.6783 Remote Similarity NPD9494 Approved
0.6781 Remote Similarity NPD2238 Phase 2
0.6779 Remote Similarity NPD6032 Approved
0.6776 Remote Similarity NPD2677 Approved
0.6759 Remote Similarity NPD1296 Phase 2
0.6759 Remote Similarity NPD6798 Discontinued
0.6759 Remote Similarity NPD3268 Approved
0.6755 Remote Similarity NPD3060 Approved
0.6753 Remote Similarity NPD4123 Phase 3
0.6738 Remote Similarity NPD6583 Phase 3
0.6738 Remote Similarity NPD6582 Phase 2
0.6736 Remote Similarity NPD596 Approved
0.6736 Remote Similarity NPD600 Approved
0.6735 Remote Similarity NPD6355 Discontinued
0.6733 Remote Similarity NPD7266 Discontinued
0.6733 Remote Similarity NPD1375 Discontinued
0.6732 Remote Similarity NPD7124 Phase 2
0.6727 Remote Similarity NPD7473 Discontinued
0.672 Remote Similarity NPD2859 Approved
0.672 Remote Similarity NPD2860 Approved
0.6716 Remote Similarity NPD5535 Approved
0.6711 Remote Similarity NPD3748 Approved
0.6711 Remote Similarity NPD651 Clinical (unspecified phase)
0.6711 Remote Similarity NPD6331 Phase 2
0.671 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6708 Remote Similarity NPD4055 Discovery
0.6708 Remote Similarity NPD7075 Discontinued
0.6693 Remote Similarity NPD3020 Approved
0.6692 Remote Similarity NPD9697 Approved

Structure

External Identifiers

PubChem CID   44572328
ChEMBL   CHEMBL474974
ZINC  

Physicochemical Properties

Molecular Weight:  228.08
ALogP:  -0.9499
MLogP:  2.67
XLogP:  2.853
# Rotatable Bonds:  2
Polar Surface Area:  49.69
# H-Bond Aceptor:  0
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  17

Download Data

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