Natural Product: NPC477799

Natural Product ID:  NPC477799
Common Name:   [(E)-2-[3-(3,4-dihydroxyphenyl)-2-[2-hydroxy-4-[(E)-2-sulfonatooxyethenyl]phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl] sulfate
IUPAC Name:   [(E)-2-[3-(3,4-dihydroxyphenyl)-2-[2-hydroxy-4-[(E)-2-sulfonatooxyethenyl]phenoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl] sulfate
Synonyms:  
Molecular Formula:   C24H20O14S2.2Na
Standard InCHIKey:  ODYCABSKQVVMGG-QZKABRJGSA-L
Standard InCHI:  InChI=1S/C24H20O14S2.2Na/c25-17-4-3-16(13-18(17)26)23-24(37-20-5-1-14(11-19(20)27)7-9-34-39(28,29)30)38-21-6-2-15(12-22(21)36-23)8-10-35-40(31,32)33;;/h1-13,23-27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b9-7+,10-8+;;
Canonical SMILES:  Oc1cc(/C=C/OS(=O)(=O)O)ccc1OC1Oc2ccc(cc2OC1c1ccc(c(c1)[O-])[O-])/C=C/OS(=O)(=O)O.[Na+].[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 = 173.3 ug/ml 18407691
NPT2 Others Unspecified IC50 = 163.5 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 NPC477799 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 NPC477794
1.0 High Similarity NPC477800
0.927 High Similarity NPC477798
0.927 High Similarity NPC477797
0.9179 High Similarity NPC477804
0.9137 High Similarity NPC106944
0.913 High Similarity NPC470413
0.913 High Similarity NPC138738
0.8936 High Similarity NPC469661
0.8921 High Similarity NPC199459
0.8921 High Similarity NPC52277
0.8921 High Similarity NPC177035
0.8913 High Similarity NPC187194
0.8913 High Similarity NPC476411
0.8873 High Similarity NPC469559
0.8873 High Similarity NPC189115
0.8857 High Similarity NPC65530
0.8857 High Similarity NPC59324
0.8832 High Similarity NPC248307
0.8832 High Similarity NPC9912
0.8832 High Similarity NPC65942
0.8811 High Similarity NPC470950
0.8811 High Similarity NPC185307
0.8811 High Similarity NPC46092
0.8794 High Similarity NPC98777
0.8794 High Similarity NPC212770
0.8786 High Similarity NPC203230
0.8786 High Similarity NPC242028
0.8777 High Similarity NPC35731
0.8759 High Similarity NPC80600
0.8759 High Similarity NPC472024
0.8759 High Similarity NPC125755
0.875 High Similarity NPC129417
0.875 High Similarity NPC283995
0.875 High Similarity NPC473045
0.875 High Similarity NPC76176
0.875 High Similarity NPC138227
0.875 High Similarity NPC25292
0.875 High Similarity NPC72529
0.875 High Similarity NPC469313
0.875 High Similarity NPC470235
0.875 High Similarity NPC168579
0.8741 High Similarity NPC476356
0.8741 High Similarity NPC475084
0.8707 High Similarity NPC44452
0.869 High Similarity NPC22150
0.869 High Similarity NPC277867
0.869 High Similarity NPC18979
0.869 High Similarity NPC38041
0.869 High Similarity NPC475096
0.869 High Similarity NPC286245
0.869 High Similarity NPC272619
0.869 High Similarity NPC469586
0.869 High Similarity NPC161700
0.869 High Similarity NPC279298
0.8686 High Similarity NPC86030
0.8686 High Similarity NPC307110
0.8686 High Similarity NPC5851
0.8686 High Similarity NPC248355
0.8686 High Similarity NPC26653
0.8686 High Similarity NPC166040
0.8686 High Similarity NPC270849
0.8681 High Similarity NPC252169
0.8681 High Similarity NPC37793
0.8681 High Similarity NPC473044
0.8681 High Similarity NPC278961
0.8681 High Similarity NPC113680
0.8681 High Similarity NPC478239
0.8671 High Similarity NPC472711
0.8671 High Similarity NPC186406
0.8643 High Similarity NPC87696
0.8643 High Similarity NPC470881
0.8639 High Similarity NPC116229
0.8639 High Similarity NPC226153
0.8639 High Similarity NPC304048
0.8633 High Similarity NPC254275
0.863 High Similarity NPC112861
0.863 High Similarity NPC190714
0.863 High Similarity NPC99515
0.8621 High Similarity NPC471065
0.8621 High Similarity NPC253015
0.8621 High Similarity NPC232228
0.8613 High Similarity NPC302378
0.8611 High Similarity NPC140502
0.8611 High Similarity NPC157816
0.8611 High Similarity NPC302506
0.8611 High Similarity NPC60249
0.8611 High Similarity NPC48309
0.8603 High Similarity NPC191037
0.8603 High Similarity NPC178284
0.8603 High Similarity NPC58607
0.8601 High Similarity NPC262189
0.8601 High Similarity NPC55793
0.86 High Similarity NPC78809
0.8592 High Similarity NPC304152
0.8571 High Similarity NPC275284
0.8571 High Similarity NPC193473
0.8571 High Similarity NPC227902
0.8571 High Similarity NPC31325
0.8571 High Similarity NPC213074
0.8571 High Similarity NPC473480
0.8571 High Similarity NPC25821
0.8571 High Similarity NPC15538
0.8571 High Similarity NPC15956
0.8571 High Similarity NPC6836
0.8571 High Similarity NPC224674
0.8571 High Similarity NPC39657
0.8571 High Similarity NPC114505
0.8562 High Similarity NPC476864
0.8562 High Similarity NPC476866
0.8562 High Similarity NPC476868
0.8562 High Similarity NPC100998
0.8562 High Similarity NPC476869
0.8562 High Similarity NPC34927
0.8562 High Similarity NPC476382
0.8562 High Similarity NPC252292
0.8562 High Similarity NPC34587
0.8561 High Similarity NPC166168
0.8552 High Similarity NPC477898
0.8542 High Similarity NPC76871
0.854 High Similarity NPC111247
0.854 High Similarity NPC41706
0.854 High Similarity NPC183181
0.854 High Similarity NPC319625
0.854 High Similarity NPC163332
0.854 High Similarity NPC118787
0.854 High Similarity NPC292056
0.854 High Similarity NPC147821
0.8533 High Similarity NPC21902
0.8529 High Similarity NPC194519
0.8523 High Similarity NPC476871
0.8523 High Similarity NPC475224
0.8521 High Similarity NPC77861
0.8514 High Similarity NPC175976
0.8514 High Similarity NPC280945
0.8511 High Similarity NPC107478
0.8511 High Similarity NPC188555
0.8511 High Similarity NPC170694
0.8511 High Similarity NPC130496
0.8511 High Similarity NPC13745
0.8511 High Similarity NPC251981
0.8511 High Similarity NPC48863
0.8503 High Similarity NPC241846
0.8503 High Similarity NPC93610
0.8503 High Similarity NPC476865
0.8503 High Similarity NPC199928
0.85 High Similarity NPC165686
0.85 High Similarity NPC252833
0.85 High Similarity NPC471505
0.85 High Similarity NPC303422
0.85 High Similarity NPC85799
0.85 High Similarity NPC26080
0.8493 Intermediate Similarity NPC476867
0.8493 Intermediate Similarity NPC84181
0.8493 Intermediate Similarity NPC292443
0.8493 Intermediate Similarity NPC471063
0.8493 Intermediate Similarity NPC179521
0.8483 Intermediate Similarity NPC246947
0.8483 Intermediate Similarity NPC5262
0.8483 Intermediate Similarity NPC472714
0.8478 Intermediate Similarity NPC474178
0.8478 Intermediate Similarity NPC252307
0.8478 Intermediate Similarity NPC245826
0.8472 Intermediate Similarity NPC202700
0.8462 Intermediate Similarity NPC474390
0.8456 Intermediate Similarity NPC55158
0.8456 Intermediate Similarity NPC286235
0.8456 Intermediate Similarity NPC51328
0.8456 Intermediate Similarity NPC109822
0.8456 Intermediate Similarity NPC106138
0.8456 Intermediate Similarity NPC94276
0.8451 Intermediate Similarity NPC238243
0.8451 Intermediate Similarity NPC101624
0.8451 Intermediate Similarity NPC135777
0.8451 Intermediate Similarity NPC142547
0.8451 Intermediate Similarity NPC184938
0.8446 Intermediate Similarity NPC232992
0.844 Intermediate Similarity NPC132895
0.844 Intermediate Similarity NPC115022
0.844 Intermediate Similarity NPC69513
0.844 Intermediate Similarity NPC49074
0.844 Intermediate Similarity NPC294166
0.844 Intermediate Similarity NPC215833
0.8435 Intermediate Similarity NPC476301
0.8435 Intermediate Similarity NPC43508
0.8431 Intermediate Similarity NPC11411
0.8429 Intermediate Similarity NPC121376
0.8425 Intermediate Similarity NPC81638
0.8417 Intermediate Similarity NPC184092
0.8414 Intermediate Similarity NPC178054
0.8414 Intermediate Similarity NPC470372
0.8411 Intermediate Similarity NPC478268
0.8411 Intermediate Similarity NPC474442
0.8406 Intermediate Similarity NPC264900
0.8406 Intermediate Similarity NPC108659
0.8406 Intermediate Similarity NPC79715
0.8406 Intermediate Similarity NPC231607
0.8403 Intermediate Similarity NPC100389
0.8403 Intermediate Similarity NPC292487
0.8403 Intermediate Similarity NPC156376

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477799 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
0.8151 Intermediate Similarity NPD7266 Discontinued
0.8112 Intermediate Similarity NPD1613 Approved
0.8112 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.8028 Intermediate Similarity NPD3027 Phase 3
0.7974 Intermediate Similarity NPD1653 Approved
0.7958 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7919 Intermediate Similarity NPD6674 Discontinued
0.7887 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7842 Intermediate Similarity NPD1091 Approved
0.7714 Intermediate Similarity NPD3705 Approved
0.7697 Intermediate Similarity NPD7054 Approved
0.7651 Intermediate Similarity NPD7074 Phase 3
0.7651 Intermediate Similarity NPD7472 Approved
0.7639 Intermediate Similarity NPD2861 Phase 2
0.7625 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7597 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7586 Intermediate Similarity NPD4908 Phase 1
0.7556 Intermediate Similarity NPD228 Approved
0.7531 Intermediate Similarity NPD6234 Discontinued
0.753 Intermediate Similarity NPD3818 Discontinued
0.753 Intermediate Similarity NPD7228 Approved
0.7515 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1357 Approved
0.75 Intermediate Similarity NPD8455 Phase 2
0.75 Intermediate Similarity NPD6797 Phase 2
0.7483 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7456 Intermediate Similarity NPD7251 Discontinued
0.7412 Intermediate Similarity NPD7808 Phase 3
0.741 Intermediate Similarity NPD6166 Phase 2
0.741 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.741 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD1558 Phase 1
0.7362 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7361 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD7199 Phase 2
0.7329 Intermediate Similarity NPD1934 Approved
0.7329 Intermediate Similarity NPD37 Approved
0.7319 Intermediate Similarity NPD5283 Phase 1
0.7308 Intermediate Similarity NPD5058 Phase 3
0.7301 Intermediate Similarity NPD4965 Approved
0.7301 Intermediate Similarity NPD4967 Phase 2
0.7301 Intermediate Similarity NPD4966 Approved
0.7284 Intermediate Similarity NPD2978 Approved
0.7284 Intermediate Similarity NPD2977 Approved
0.7267 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD3620 Phase 2
0.7251 Intermediate Similarity NPD7685 Pre-registration
0.7246 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD7097 Phase 1
0.7226 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD1610 Phase 2
0.7211 Intermediate Similarity NPD6584 Phase 3
0.7203 Intermediate Similarity NPD6516 Phase 2
0.7203 Intermediate Similarity NPD5846 Approved
0.72 Intermediate Similarity NPD6233 Phase 2
0.7197 Intermediate Similarity NPD6783 Clinical (unspecified phase)
0.7183 Intermediate Similarity NPD1548 Phase 1
0.7178 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD4060 Phase 1
0.7134 Intermediate Similarity NPD6190 Approved
0.7133 Intermediate Similarity NPD6798 Discontinued
0.7124 Intermediate Similarity NPD4538 Approved
0.7124 Intermediate Similarity NPD4536 Approved
0.7124 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7123 Intermediate Similarity NPD2983 Phase 2
0.7123 Intermediate Similarity NPD2982 Phase 2
0.7122 Intermediate Similarity NPD7843 Approved
0.7117 Intermediate Similarity NPD7945 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD4340 Discontinued
0.7097 Intermediate Similarity NPD1375 Discontinued
0.7097 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD7157 Approved
0.7086 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD4062 Phase 3
0.708 Intermediate Similarity NPD2684 Approved
0.7078 Intermediate Similarity NPD5588 Approved
0.7078 Intermediate Similarity NPD5960 Phase 3
0.7073 Intermediate Similarity NPD2801 Approved
0.7067 Intermediate Similarity NPD7095 Approved
0.7059 Intermediate Similarity NPD968 Approved
0.7055 Intermediate Similarity NPD2981 Phase 2
0.7052 Intermediate Similarity NPD6559 Discontinued
0.7052 Intermediate Similarity NPD7240 Approved
0.7047 Intermediate Similarity NPD3018 Phase 2
0.7029 Intermediate Similarity NPD3021 Approved
0.7029 Intermediate Similarity NPD3022 Approved
0.7019 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7007 Intermediate Similarity NPD6583 Phase 3
0.7007 Intermediate Similarity NPD6582 Phase 2
0.7006 Intermediate Similarity NPD3060 Approved
0.7 Intermediate Similarity NPD4123 Phase 3
0.6993 Remote Similarity NPD3657 Discovery
0.6982 Remote Similarity NPD3787 Discontinued
0.6977 Remote Similarity NPD5844 Phase 1
0.6977 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6972 Remote Similarity NPD6671 Approved
0.6971 Remote Similarity NPD8312 Approved
0.6971 Remote Similarity NPD8313 Approved
0.697 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6966 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6937 Remote Similarity NPD1511 Approved
0.6928 Remote Similarity NPD3817 Phase 2
0.6928 Remote Similarity NPD5837 Clinical (unspecified phase)
0.6914 Remote Similarity NPD2122 Discontinued
0.6899 Remote Similarity NPD4237 Approved
0.6899 Remote Similarity NPD4162 Approved
0.6899 Remote Similarity NPD4236 Phase 3
0.6894 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6894 Remote Similarity NPD4160 Clinical (unspecified phase)
0.6887 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6886 Remote Similarity NPD3882 Suspended
0.6883 Remote Similarity NPD5735 Approved
0.6882 Remote Similarity NPD7680 Approved
0.6879 Remote Similarity NPD5535 Approved
0.6875 Remote Similarity NPD5536 Phase 2
0.6871 Remote Similarity NPD3687 Approved
0.6871 Remote Similarity NPD3686 Approved
0.6867 Remote Similarity NPD1465 Phase 2
0.6867 Remote Similarity NPD7089 Clinical (unspecified phase)
0.6863 Remote Similarity NPD1726 Clinical (unspecified phase)
0.6859 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6859 Remote Similarity NPD4108 Discontinued
0.6859 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6855 Remote Similarity NPD4628 Phase 3
0.6855 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6855 Remote Similarity NPD4110 Phase 3
0.6855 Remote Similarity NPD6331 Phase 2
0.6852 Remote Similarity NPD1512 Approved
0.6846 Remote Similarity NPD8651 Approved
0.6845 Remote Similarity NPD5604 Discontinued
0.6842 Remote Similarity NPD4625 Phase 3
0.6832 Remote Similarity NPD7213 Phase 3
0.6832 Remote Similarity NPD7212 Phase 2
0.6829 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6826 Remote Similarity NPD6374 Clinical (unspecified phase)
0.6824 Remote Similarity NPD8127 Discontinued
0.6824 Remote Similarity NPD2235 Phase 2
0.6824 Remote Similarity NPD2231 Phase 2
0.6821 Remote Similarity NPD3751 Discontinued
0.6813 Remote Similarity NPD2677 Approved
0.6792 Remote Similarity NPD1652 Phase 2
0.679 Remote Similarity NPD7447 Phase 1
0.6788 Remote Similarity NPD4675 Approved
0.6788 Remote Similarity NPD4678 Approved
0.6788 Remote Similarity NPD4380 Phase 2
0.6779 Remote Similarity NPD4749 Approved
0.6774 Remote Similarity NPD6355 Discontinued
0.6772 Remote Similarity NPD3540 Phase 1
0.6766 Remote Similarity NPD5772 Approved
0.6766 Remote Similarity NPD5773 Approved
0.6763 Remote Similarity NPD290 Approved
0.6757 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6753 Remote Similarity NPD2674 Phase 3
0.675 Remote Similarity NPD4535 Phase 3
0.6748 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6746 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6735 Remote Similarity NPD5126 Approved
0.6735 Remote Similarity NPD5125 Phase 3
0.673 Remote Similarity NPD7037 Approved
0.6728 Remote Similarity NPD1774 Approved
0.6723 Remote Similarity NPD7549 Discontinued
0.6722 Remote Similarity NPD7906 Approved
0.671 Remote Similarity NPD4140 Approved
0.6709 Remote Similarity NPD3539 Phase 1
0.6708 Remote Similarity NPD5241 Discontinued
0.6705 Remote Similarity NPD2489 Approved
0.6705 Remote Similarity NPD27 Approved
0.6689 Remote Similarity NPD3496 Discontinued
0.6688 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6688 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6688 Remote Similarity NPD4978 Clinical (unspecified phase)
0.6687 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6687 Remote Similarity NPD5177 Phase 3
0.6686 Remote Similarity NPD3051 Approved
0.6686 Remote Similarity NPD6232 Discontinued
0.6685 Remote Similarity NPD4578 Approved
0.6685 Remote Similarity NPD4577 Approved
0.6667 Remote Similarity NPD4663 Approved
0.6667 Remote Similarity NPD7039 Approved
0.6667 Remote Similarity NPD5327 Phase 3
0.6667 Remote Similarity NPD7038 Approved
0.6667 Remote Similarity NPD3685 Discontinued
0.6667 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5762 Approved
0.6667 Remote Similarity NPD5451 Approved
0.6667 Remote Similarity NPD5763 Approved
0.6667 Remote Similarity NPD5563 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6800 Clinical (unspecified phase)
0.6648 Remote Similarity NPD8054 Approved
0.6648 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6648 Remote Similarity NPD8053 Approved
0.6647 Remote Similarity NPD2970 Approved
0.6647 Remote Similarity NPD2969 Approved
0.6647 Remote Similarity NPD7075 Discontinued
0.6646 Remote Similarity NPD6658 Clinical (unspecified phase)
0.6644 Remote Similarity NPD1535 Discovery
0.6642 Remote Similarity NPD291 Approved
0.663 Remote Similarity NPD6841 Approved
0.663 Remote Similarity NPD6843 Phase 3

Structure

External Identifiers

PubChem CID   24878678
ChEMBL   CHEMBL454810
ZINC  

Physicochemical Properties

Molecular Weight:  594.01
ALogP:  -3.5536
MLogP:  2.34
XLogP:  0.44
# Rotatable Bonds:  14
Polar Surface Area:  238
# H-Bond Aceptor:  8
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  40

Download Data

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