Natural Product: NPC477797

Natural Product ID:  NPC477797
Common Name:   [(E)-2-[2-[(3,4-dihydroxyphenyl)-hydroxymethyl]-1,3-benzodioxol-5-yl]ethenyl] sulfate
IUPAC Name:   [(E)-2-[2-[(3,4-dihydroxyphenyl)-hydroxymethyl]-1,3-benzodioxol-5-yl]ethenyl] sulfate
Synonyms:  
Molecular Formula:   C16H14O9S.Na
Standard InCHIKey:  HTPPCRGQTKJFTP-IPZCTEOASA-M
Standard InCHI:  InChI=1S/C16H14O9S.Na/c17-11-3-2-10(8-12(11)18)15(19)16-24-13-4-1-9(7-14(13)25-16)5-6-23-26(20,21)22;/h1-8,15-19H,(H,20,21,22);/q;+1/p-1/b6-5+;
Canonical SMILES:  OC(c1ccc(c(c1)O)[O-])C1Oc2c(O1)ccc(c2)/C=C/OS(=O)(=O)O.[Na+]
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
NPO20237 Poecillastra wondoensis Species Vulcanellidae Eukaryota depth of 25 m off the shore of Keomun Island, Korea 2004-AUG PMID[18407691]
NPO33335 Jaspis sp. Species Ancorinidae Eukaryota depth of 25 m off the shore of Keomun Island, Korea 2004-AUG PMID[18407691]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 123.9 ug/ml 18407691
NPT2 Others Unspecified IC50 > 200 ug/ml 18407691

  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 NPC477797 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 NPC477798
0.927 High Similarity NPC477800
0.927 High Similarity NPC477794
0.927 High Similarity NPC477799
0.9118 High Similarity NPC138738
0.9118 High Similarity NPC470413
0.9065 High Similarity NPC46092
0.9065 High Similarity NPC470950
0.9065 High Similarity NPC185307
0.9037 High Similarity NPC470881
0.9023 High Similarity NPC477804
0.9 High Similarity NPC283995
0.9 High Similarity NPC470235
0.9 High Similarity NPC129417
0.8993 High Similarity NPC476356
0.8986 High Similarity NPC106944
0.8971 High Similarity NPC184938
0.8971 High Similarity NPC101624
0.8963 High Similarity NPC25821
0.8963 High Similarity NPC6836
0.8955 High Similarity NPC65942
0.8955 High Similarity NPC248307
0.8936 High Similarity NPC18979
0.8936 High Similarity NPC469586
0.8936 High Similarity NPC22150
0.8936 High Similarity NPC38041
0.8936 High Similarity NPC279298
0.8921 High Similarity NPC472711
0.8921 High Similarity NPC469661
0.8905 High Similarity NPC25695
0.8905 High Similarity NPC177035
0.8905 High Similarity NPC52277
0.8905 High Similarity NPC199459
0.8905 High Similarity NPC172818
0.8897 High Similarity NPC476411
0.8897 High Similarity NPC187194
0.8889 High Similarity NPC252833
0.8889 High Similarity NPC471505
0.8889 High Similarity NPC106739
0.8881 High Similarity NPC80600
0.8881 High Similarity NPC472024
0.8873 High Similarity NPC112861
0.8864 High Similarity NPC178284
0.8864 High Similarity NPC58607
0.8864 High Similarity NPC191037
0.8857 High Similarity NPC469559
0.8857 High Similarity NPC253878
0.8857 High Similarity NPC189115
0.8841 High Similarity NPC59324
0.8841 High Similarity NPC65530
0.8832 High Similarity NPC135777
0.8832 High Similarity NPC142547
0.8815 High Similarity NPC9912
0.8811 High Similarity NPC39657
0.8811 High Similarity NPC114505
0.8811 High Similarity NPC275284
0.8811 High Similarity NPC213074
0.8811 High Similarity NPC15956
0.8811 High Similarity NPC31325
0.8811 High Similarity NPC193473
0.8811 High Similarity NPC224674
0.8806 High Similarity NPC26653
0.8806 High Similarity NPC270849
0.8806 High Similarity NPC307110
0.8806 High Similarity NPC166040
0.8806 High Similarity NPC248355
0.8797 High Similarity NPC292056
0.8797 High Similarity NPC118787
0.8797 High Similarity NPC147821
0.8797 High Similarity NPC183181
0.8797 High Similarity NPC163332
0.8797 High Similarity NPC111247
0.8797 High Similarity NPC319625
0.8797 High Similarity NPC41706
0.8794 High Similarity NPC477898
0.8788 High Similarity NPC194519
0.8786 High Similarity NPC471414
0.8777 High Similarity NPC98777
0.8777 High Similarity NPC212770
0.8768 High Similarity NPC203230
0.8768 High Similarity NPC242028
0.8759 High Similarity NPC35731
0.8741 High Similarity NPC173308
0.8741 High Similarity NPC275950
0.8741 High Similarity NPC181079
0.8732 High Similarity NPC25292
0.8732 High Similarity NPC84181
0.8732 High Similarity NPC473045
0.8731 High Similarity NPC302378
0.8731 High Similarity NPC72529
0.8723 High Similarity NPC475084
0.8723 High Similarity NPC302506
0.8723 High Similarity NPC246947
0.8712 High Similarity NPC109822
0.8712 High Similarity NPC94276
0.869 High Similarity NPC55158
0.869 High Similarity NPC51328
0.869 High Similarity NPC286235
0.8686 High Similarity NPC169973
0.8676 High Similarity NPC476345
0.8676 High Similarity NPC166168
0.8671 High Similarity NPC475096
0.8671 High Similarity NPC476301
0.8671 High Similarity NPC43508
0.8667 High Similarity NPC86030
0.8667 High Similarity NPC5851
0.8662 High Similarity NPC252169
0.8662 High Similarity NPC473044
0.8662 High Similarity NPC478239
0.8652 High Similarity NPC186406
0.8643 High Similarity NPC156376
0.8643 High Similarity NPC292487
0.8643 High Similarity NPC123526
0.8643 High Similarity NPC88640
0.8643 High Similarity NPC193666
0.8633 High Similarity NPC77861
0.863 High Similarity NPC475224
0.863 High Similarity NPC98624
0.8623 High Similarity NPC13745
0.8623 High Similarity NPC251981
0.8623 High Similarity NPC107478
0.8623 High Similarity NPC48863
0.8623 High Similarity NPC87696
0.8621 High Similarity NPC304048
0.8621 High Similarity NPC248132
0.8621 High Similarity NPC226153
0.8621 High Similarity NPC130449
0.8613 High Similarity NPC219671
0.8613 High Similarity NPC184447
0.8613 High Similarity NPC16208
0.8613 High Similarity NPC160991
0.8613 High Similarity NPC147616
0.8613 High Similarity NPC7903
0.8613 High Similarity NPC259742
0.8613 High Similarity NPC104077
0.8613 High Similarity NPC35932
0.8611 High Similarity NPC125755
0.8611 High Similarity NPC190714
0.8611 High Similarity NPC99515
0.8603 High Similarity NPC257582
0.8603 High Similarity NPC77040
0.8603 High Similarity NPC241522
0.8603 High Similarity NPC174495
0.8603 High Similarity NPC64201
0.8603 High Similarity NPC145305
0.8603 High Similarity NPC242807
0.8603 High Similarity NPC187998
0.8603 High Similarity NPC42300
0.8603 High Similarity NPC153739
0.8603 High Similarity NPC92164
0.8601 High Similarity NPC471063
0.8601 High Similarity NPC473046
0.8601 High Similarity NPC471667
0.8601 High Similarity NPC472712
0.8601 High Similarity NPC217635
0.8601 High Similarity NPC76176
0.8601 High Similarity NPC79429
0.8601 High Similarity NPC138227
0.8601 High Similarity NPC472713
0.8601 High Similarity NPC187774
0.8601 High Similarity NPC168579
0.8601 High Similarity NPC232228
0.8601 High Similarity NPC179521
0.8601 High Similarity NPC469313
0.8601 High Similarity NPC118385
0.8593 High Similarity NPC11258
0.8593 High Similarity NPC128208
0.8593 High Similarity NPC129570
0.8593 High Similarity NPC282703
0.8593 High Similarity NPC45774
0.8593 High Similarity NPC21867
0.8593 High Similarity NPC184733
0.8592 High Similarity NPC60249
0.8592 High Similarity NPC48309
0.8592 High Similarity NPC157816
0.8592 High Similarity NPC140502
0.8571 High Similarity NPC48990
0.8571 High Similarity NPC304152
0.8571 High Similarity NPC195196
0.8571 High Similarity NPC114901
0.8571 High Similarity NPC293701
0.8571 High Similarity NPC474039
0.8561 High Similarity NPC71090
0.8561 High Similarity NPC18576
0.8552 High Similarity NPC227902
0.8551 High Similarity NPC132895
0.8551 High Similarity NPC215833
0.8551 High Similarity NPC69513
0.8551 High Similarity NPC49074
0.8542 High Similarity NPC161700
0.8542 High Similarity NPC277867
0.854 High Similarity NPC472597
0.854 High Similarity NPC277804
0.8531 High Similarity NPC278961
0.8531 High Similarity NPC113680
0.8531 High Similarity NPC37793
0.8531 High Similarity NPC81638
0.8529 High Similarity NPC475875
0.8521 High Similarity NPC76871
0.8521 High Similarity NPC471908

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477797 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
0.8261 Intermediate Similarity NPD3027 Phase 3
0.8214 Intermediate Similarity NPD1613 Approved
0.8214 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.8074 Intermediate Similarity NPD3705 Approved
0.8 Intermediate Similarity NPD7266 Discontinued
0.7985 Intermediate Similarity NPD1357 Approved
0.7947 Intermediate Similarity NPD1653 Approved
0.7941 Intermediate Similarity NPD1091 Approved
0.7929 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7826 Intermediate Similarity NPD3818 Discontinued
0.7786 Intermediate Similarity NPD228 Approved
0.7692 Intermediate Similarity NPD2977 Approved
0.7692 Intermediate Similarity NPD2978 Approved
0.7651 Intermediate Similarity NPD6674 Discontinued
0.761 Intermediate Similarity NPD6234 Discontinued
0.7606 Intermediate Similarity NPD2861 Phase 2
0.7586 Intermediate Similarity NPD1558 Phase 1
0.7566 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7561 Intermediate Similarity NPD7054 Approved
0.7516 Intermediate Similarity NPD37 Approved
0.7515 Intermediate Similarity NPD7472 Approved
0.7515 Intermediate Similarity NPD7074 Phase 3
0.75 Intermediate Similarity NPD7228 Approved
0.75 Intermediate Similarity NPD5058 Phase 3
0.7484 Intermediate Similarity NPD4965 Approved
0.7484 Intermediate Similarity NPD4966 Approved
0.7484 Intermediate Similarity NPD4967 Phase 2
0.7447 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD5283 Phase 1
0.7407 Intermediate Similarity NPD7199 Phase 2
0.7381 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7365 Intermediate Similarity NPD6797 Phase 2
0.7347 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7347 Intermediate Similarity NPD3620 Phase 2
0.7333 Intermediate Similarity NPD7843 Approved
0.7321 Intermediate Similarity NPD7251 Discontinued
0.7303 Intermediate Similarity NPD4237 Approved
0.7303 Intermediate Similarity NPD4236 Phase 3
0.7299 Intermediate Similarity NPD7157 Approved
0.7296 Intermediate Similarity NPD1934 Approved
0.7293 Intermediate Similarity NPD2684 Approved
0.7285 Intermediate Similarity NPD1375 Discontinued
0.7278 Intermediate Similarity NPD7808 Phase 3
0.7273 Intermediate Similarity NPD968 Approved
0.7267 Intermediate Similarity NPD5588 Approved
0.7266 Intermediate Similarity NPD1548 Phase 1
0.723 Intermediate Similarity NPD4060 Phase 1
0.7222 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7219 Intermediate Similarity NPD7685 Pre-registration
0.7212 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7205 Intermediate Similarity NPD6374 Clinical (unspecified phase)
0.7203 Intermediate Similarity NPD2982 Phase 2
0.7203 Intermediate Similarity NPD2983 Phase 2
0.719 Intermediate Similarity NPD3060 Approved
0.719 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7183 Intermediate Similarity NPD1610 Phase 2
0.7162 Intermediate Similarity NPD4062 Phase 3
0.716 Intermediate Similarity NPD3882 Suspended
0.716 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD8455 Phase 2
0.7133 Intermediate Similarity NPD2981 Phase 2
0.7123 Intermediate Similarity NPD3018 Phase 2
0.7118 Intermediate Similarity NPD6559 Discontinued
0.7111 Intermediate Similarity NPD3022 Approved
0.7111 Intermediate Similarity NPD3021 Approved
0.7107 Intermediate Similarity NPD6055 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD6190 Approved
0.709 Intermediate Similarity NPD290 Approved
0.7086 Intermediate Similarity NPD4536 Approved
0.7086 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD4538 Approved
0.7078 Intermediate Similarity NPD4162 Approved
0.7075 Intermediate Similarity NPD4908 Phase 1
0.707 Intermediate Similarity NPD4123 Phase 3
0.7067 Intermediate Similarity NPD4340 Discontinued
0.7066 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7066 Intermediate Similarity NPD6166 Phase 2
0.7066 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7047 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7044 Intermediate Similarity NPD3687 Approved
0.7044 Intermediate Similarity NPD3686 Approved
0.7042 Intermediate Similarity NPD5846 Approved
0.7042 Intermediate Similarity NPD6516 Phase 2
0.7039 Intermediate Similarity NPD5960 Phase 3
0.7037 Intermediate Similarity NPD5773 Approved
0.7037 Intermediate Similarity NPD5772 Approved
0.7037 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD2801 Approved
0.7032 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7032 Intermediate Similarity NPD4110 Phase 3
0.7032 Intermediate Similarity NPD4628 Phase 3
0.7021 Intermediate Similarity NPD1182 Approved
0.7018 Intermediate Similarity NPD7240 Approved
0.7014 Intermediate Similarity NPD2231 Phase 2
0.7014 Intermediate Similarity NPD2235 Phase 2
0.7006 Intermediate Similarity NPD1511 Approved
0.6987 Remote Similarity NPD2677 Approved
0.6981 Remote Similarity NPD6980 Clinical (unspecified phase)
0.698 Remote Similarity NPD4907 Clinical (unspecified phase)
0.697 Remote Similarity NPD291 Approved
0.6959 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6954 Remote Similarity NPD6355 Discontinued
0.6954 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6954 Remote Similarity NPD5735 Approved
0.695 Remote Similarity NPD5536 Phase 2
0.6948 Remote Similarity NPD5762 Approved
0.6948 Remote Similarity NPD5763 Approved
0.6948 Remote Similarity NPD2029 Clinical (unspecified phase)
0.6943 Remote Similarity NPD6783 Clinical (unspecified phase)
0.6939 Remote Similarity NPD6584 Phase 3
0.6933 Remote Similarity NPD6233 Phase 2
0.6933 Remote Similarity NPD5563 Clinical (unspecified phase)
0.6929 Remote Similarity NPD6671 Approved
0.6923 Remote Similarity NPD5125 Phase 3
0.6923 Remote Similarity NPD6331 Phase 2
0.6923 Remote Similarity NPD5126 Approved
0.6918 Remote Similarity NPD8651 Approved
0.6918 Remote Similarity NPD1512 Approved
0.6913 Remote Similarity NPD7095 Approved
0.6909 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6909 Remote Similarity NPD5604 Discontinued
0.6908 Remote Similarity NPD6653 Approved
0.6897 Remote Similarity NPD1840 Phase 2
0.689 Remote Similarity NPD3817 Phase 2
0.6867 Remote Similarity NPD6798 Discontinued
0.6863 Remote Similarity NPD7097 Phase 1
0.6861 Remote Similarity NPD556 Approved
0.6852 Remote Similarity NPD4675 Approved
0.6852 Remote Similarity NPD4678 Approved
0.6849 Remote Similarity NPD3685 Discontinued
0.6842 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6842 Remote Similarity NPD3657 Discovery
0.6839 Remote Similarity NPD3540 Phase 1
0.6828 Remote Similarity NPD1535 Discovery
0.6821 Remote Similarity NPD2674 Phase 3
0.6815 Remote Similarity NPD3892 Phase 2
0.6813 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6806 Remote Similarity NPD9381 Approved
0.6806 Remote Similarity NPD9384 Approved
0.6792 Remote Similarity NPD1774 Approved
0.6788 Remote Similarity NPD2563 Approved
0.6788 Remote Similarity NPD2560 Approved
0.6786 Remote Similarity NPD8127 Discontinued
0.6783 Remote Similarity NPD1894 Discontinued
0.6781 Remote Similarity NPD1481 Phase 2
0.6781 Remote Similarity NPD1608 Approved
0.6779 Remote Similarity NPD9494 Approved
0.6776 Remote Similarity NPD4140 Approved
0.6776 Remote Similarity NPD3059 Approved
0.6776 Remote Similarity NPD3061 Approved
0.6776 Remote Similarity NPD3062 Approved
0.6774 Remote Similarity NPD3539 Phase 1
0.6774 Remote Similarity NPD2161 Phase 2
0.6765 Remote Similarity NPD2489 Approved
0.6765 Remote Similarity NPD27 Approved
0.6763 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6759 Remote Similarity NPD3496 Discontinued
0.6757 Remote Similarity NPD7680 Approved
0.6755 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6752 Remote Similarity NPD1652 Phase 2
0.675 Remote Similarity NPD3536 Discontinued
0.6746 Remote Similarity NPD3787 Discontinued
0.6735 Remote Similarity NPD6582 Phase 2
0.6735 Remote Similarity NPD6583 Phase 3
0.6735 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6727 Remote Similarity NPD1465 Phase 2
0.6721 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6714 Remote Similarity NPD5535 Approved
0.6712 Remote Similarity NPD422 Phase 1
0.6711 Remote Similarity NPD558 Phase 2
0.6711 Remote Similarity NPD554 Clinical (unspecified phase)
0.671 Remote Similarity NPD4108 Discontinued
0.671 Remote Similarity NPD7033 Discontinued
0.6709 Remote Similarity NPD4535 Phase 3
0.6706 Remote Similarity NPD2970 Approved
0.6706 Remote Similarity NPD2969 Approved
0.6705 Remote Similarity NPD7090 Clinical (unspecified phase)
0.669 Remote Similarity NPD2107 Clinical (unspecified phase)
0.6689 Remote Similarity NPD3180 Approved
0.6689 Remote Similarity NPD3179 Approved
0.6689 Remote Similarity NPD6696 Suspended
0.6689 Remote Similarity NPD4625 Phase 3
0.6688 Remote Similarity NPD3054 Approved
0.6688 Remote Similarity NPD5314 Approved
0.6688 Remote Similarity NPD3052 Approved
0.6686 Remote Similarity NPD3751 Discontinued
0.6685 Remote Similarity NPD6842 Approved
0.6685 Remote Similarity NPD6843 Phase 3
0.6685 Remote Similarity NPD6841 Approved
0.6667 Remote Similarity NPD5837 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2122 Discontinued
0.6667 Remote Similarity NPD7945 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7007 Discovery
0.6667 Remote Similarity NPD6032 Approved
0.6667 Remote Similarity NPD5084 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5307 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5241 Discontinued
0.6648 Remote Similarity NPD8313 Approved
0.6648 Remote Similarity NPD8312 Approved

Structure

External Identifiers

PubChem CID   24878739
ChEMBL   CHEMBL468566
ZINC  

Physicochemical Properties

Molecular Weight:  381.03
ALogP:  -2.5034
MLogP:  2.12
XLogP:  0.265
# Rotatable Bonds:  9
Polar Surface Area:  153.96
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  26

Download Data

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Structure MOL file  
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Biological Activities  
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