Natural Product: NPC220598

Natural Product ID:  NPC220598
Common Name:   Erythro-1-C-Syringyl-Glycerol
IUPAC Name:   (1R,2S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol
Synonyms:  
Molecular Formula:   C11H16O6
Standard InCHIKey:  GIZSHQYTTBQKOQ-OIBJUYFYSA-N
Standard InCHI:  InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10+/m0/s1
Canonical SMILES:  OC[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)O)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
NPO14254 Kandelia candel Species Rhizophoraceae Eukaryota leaves and stems Ha Long, Quang Ninh province, Vietnam 2014-JUL PMID[25769817]
NPO29598 Mahoniae caulis NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 50000 nM 25769817

  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 NPC220598 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 NPC165375
0.9828 High Similarity NPC49341
0.9508 High Similarity NPC476968
0.9508 High Similarity NPC170844
0.9492 High Similarity NPC470804
0.9487 High Similarity NPC177475
0.9487 High Similarity NPC35071
0.9487 High Similarity NPC229401
0.9487 High Similarity NPC148615
0.9483 High Similarity NPC63083
0.9426 High Similarity NPC206615
0.9426 High Similarity NPC186843
0.9426 High Similarity NPC470213
0.9426 High Similarity NPC98631
0.9402 High Similarity NPC20674
0.9402 High Similarity NPC320987
0.9402 High Similarity NPC135961
0.9402 High Similarity NPC181969
0.9355 High Similarity NPC470096
0.9355 High Similarity NPC474017
0.9355 High Similarity NPC470095
0.9355 High Similarity NPC472597
0.9328 High Similarity NPC476343
0.9316 High Similarity NPC255675
0.931 High Similarity NPC193067
0.928 High Similarity NPC184447
0.928 High Similarity NPC35932
0.928 High Similarity NPC253105
0.928 High Similarity NPC7903
0.928 High Similarity NPC16208
0.928 High Similarity NPC160991
0.928 High Similarity NPC201587
0.9274 High Similarity NPC472338
0.9256 High Similarity NPC183446
0.925 High Similarity NPC209567
0.9231 High Similarity NPC259638
0.92 High Similarity NPC309787
0.9194 High Similarity NPC470258
0.9194 High Similarity NPC3439
0.9194 High Similarity NPC212015
0.9194 High Similarity NPC222004
0.9194 High Similarity NPC210623
0.9194 High Similarity NPC273295
0.9194 High Similarity NPC218856
0.9194 High Similarity NPC285339
0.9194 High Similarity NPC190629
0.9194 High Similarity NPC202582
0.9194 High Similarity NPC226788
0.918 High Similarity NPC203133
0.918 High Similarity NPC233410
0.918 High Similarity NPC475169
0.918 High Similarity NPC208950
0.918 High Similarity NPC193544
0.918 High Similarity NPC298757
0.918 High Similarity NPC116907
0.918 High Similarity NPC117214
0.918 High Similarity NPC472093
0.918 High Similarity NPC251855
0.918 High Similarity NPC17943
0.918 High Similarity NPC221077
0.918 High Similarity NPC57490
0.9174 High Similarity NPC197757
0.9174 High Similarity NPC228922
0.9145 High Similarity NPC221049
0.9134 High Similarity NPC326095
0.9134 High Similarity NPC244983
0.9134 High Similarity NPC107478
0.9134 High Similarity NPC287745
0.9134 High Similarity NPC310854
0.9134 High Similarity NPC170694
0.9127 High Similarity NPC175067
0.9127 High Similarity NPC470270
0.9127 High Similarity NPC204215
0.9127 High Similarity NPC470752
0.912 High Similarity NPC469614
0.912 High Similarity NPC469612
0.9106 High Similarity NPC44748
0.9106 High Similarity NPC18924
0.9106 High Similarity NPC76451
0.9106 High Similarity NPC473960
0.9106 High Similarity NPC214406
0.9106 High Similarity NPC28730
0.9106 High Similarity NPC78974
0.9106 High Similarity NPC223136
0.9106 High Similarity NPC103823
0.9091 High Similarity NPC262253
0.9091 High Similarity NPC270326
0.9091 High Similarity NPC41562
0.9091 High Similarity NPC473411
0.9091 High Similarity NPC71579
0.9076 High Similarity NPC311595
0.9076 High Similarity NPC24474
0.9062 High Similarity NPC260898
0.9062 High Similarity NPC472337
0.9062 High Similarity NPC234333
0.9062 High Similarity NPC256262
0.9062 High Similarity NPC47398
0.9055 High Similarity NPC475840
0.9055 High Similarity NPC158331
0.9048 High Similarity NPC469625
0.9048 High Similarity NPC30043
0.9048 High Similarity NPC469613
0.904 High Similarity NPC158477
0.904 High Similarity NPC10225
0.904 High Similarity NPC58164
0.9032 High Similarity NPC474119
0.9032 High Similarity NPC41706
0.9032 High Similarity NPC292056
0.9032 High Similarity NPC210355
0.9032 High Similarity NPC159968
0.9032 High Similarity NPC163332
0.9032 High Similarity NPC111247
0.9032 High Similarity NPC319625
0.9032 High Similarity NPC324112
0.9032 High Similarity NPC236791
0.9032 High Similarity NPC127587
0.9032 High Similarity NPC82679
0.9032 High Similarity NPC124452
0.9032 High Similarity NPC74817
0.9032 High Similarity NPC183181
0.9032 High Similarity NPC118787
0.9032 High Similarity NPC165045
0.9032 High Similarity NPC242032
0.9032 High Similarity NPC147821
0.9032 High Similarity NPC293054
0.9032 High Similarity NPC169474
0.9032 High Similarity NPC246620
0.9032 High Similarity NPC118533
0.9032 High Similarity NPC282000
0.9024 High Similarity NPC299584
0.9024 High Similarity NPC265483
0.9024 High Similarity NPC234400
0.9024 High Similarity NPC60885
0.9024 High Similarity NPC82483
0.9016 High Similarity NPC471693
0.9016 High Similarity NPC282496
0.9016 High Similarity NPC136319
0.9016 High Similarity NPC233526
0.9008 High Similarity NPC285289
0.9 High Similarity NPC232084
0.9 High Similarity NPC10932
0.9 High Similarity NPC247364
0.9 High Similarity NPC61516
0.8992 High Similarity NPC472334
0.8992 High Similarity NPC306441
0.8992 High Similarity NPC16435
0.8992 High Similarity NPC472336
0.8968 High Similarity NPC51840
0.8968 High Similarity NPC311680
0.8968 High Similarity NPC299221
0.8968 High Similarity NPC234488
0.896 High Similarity NPC245826
0.896 High Similarity NPC252307
0.896 High Similarity NPC474178
0.896 High Similarity NPC28765
0.896 High Similarity NPC154866
0.8952 High Similarity NPC191037
0.8952 High Similarity NPC112596
0.8952 High Similarity NPC178284
0.8952 High Similarity NPC58607
0.8943 High Similarity NPC206487
0.8943 High Similarity NPC5796
0.8934 High Similarity NPC246967
0.8934 High Similarity NPC135414
0.8926 High Similarity NPC166759
0.8926 High Similarity NPC199023
0.8923 High Similarity NPC301765
0.8923 High Similarity NPC474039
0.8923 High Similarity NPC3072
0.8923 High Similarity NPC46277
0.8923 High Similarity NPC156948
0.8923 High Similarity NPC86605
0.8917 High Similarity NPC226629
0.8915 High Similarity NPC474206
0.8915 High Similarity NPC61946
0.8915 High Similarity NPC94750
0.8915 High Similarity NPC112939
0.8915 High Similarity NPC121812
0.8915 High Similarity NPC24490
0.8915 High Similarity NPC141765
0.8915 High Similarity NPC126409
0.8915 High Similarity NPC112246
0.8915 High Similarity NPC165155
0.8915 High Similarity NPC470356
0.8915 High Similarity NPC99572
0.8915 High Similarity NPC34103
0.8908 High Similarity NPC164386
0.8906 High Similarity NPC132895
0.8906 High Similarity NPC168059
0.8906 High Similarity NPC229442
0.8898 High Similarity NPC268266
0.8898 High Similarity NPC268342
0.8898 High Similarity NPC42760
0.8898 High Similarity NPC220825
0.8889 High Similarity NPC5851
0.8889 High Similarity NPC45824
0.8889 High Similarity NPC469963
0.8889 High Similarity NPC204120
0.8889 High Similarity NPC48315
0.8889 High Similarity NPC469951

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC220598 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
0.9508 High Similarity NPD3027 Phase 3
0.8828 High Similarity NPD1613 Approved
0.8828 High Similarity NPD1612 Clinical (unspecified phase)
0.8718 High Similarity NPD228 Approved
0.8583 High Similarity NPD1530 Clinical (unspecified phase)
0.8516 High Similarity NPD1529 Clinical (unspecified phase)
0.8125 Intermediate Similarity NPD2982 Phase 2
0.8125 Intermediate Similarity NPD2983 Phase 2
0.8047 Intermediate Similarity NPD2981 Phase 2
0.8016 Intermediate Similarity NPD1357 Approved
0.8015 Intermediate Similarity NPD3018 Phase 2
0.7972 Intermediate Similarity NPD1653 Approved
0.7969 Intermediate Similarity NPD3705 Approved
0.7852 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7852 Intermediate Similarity NPD3620 Phase 2
0.7846 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7823 Intermediate Similarity NPD5283 Phase 1
0.7795 Intermediate Similarity NPD1548 Phase 1
0.7794 Intermediate Similarity NPD230 Phase 1
0.7755 Intermediate Similarity NPD1934 Approved
0.7705 Intermediate Similarity NPD2684 Approved
0.7692 Intermediate Similarity NPD1091 Approved
0.7692 Intermediate Similarity NPD1610 Phase 2
0.7687 Intermediate Similarity NPD4908 Phase 1
0.7676 Intermediate Similarity NPD2219 Phase 1
0.7669 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7635 Intermediate Similarity NPD37 Approved
0.7623 Intermediate Similarity NPD290 Approved
0.7616 Intermediate Similarity NPD6234 Discontinued
0.76 Intermediate Similarity NPD7843 Approved
0.7591 Intermediate Similarity NPD1558 Phase 1
0.7584 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7584 Intermediate Similarity NPD2801 Approved
0.7576 Intermediate Similarity NPD4749 Approved
0.7574 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7574 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7559 Intermediate Similarity NPD7157 Approved
0.7535 Intermediate Similarity NPD3060 Approved
0.7518 Intermediate Similarity NPD2674 Phase 3
0.7518 Intermediate Similarity NPD7266 Discontinued
0.75 Intermediate Similarity NPD3021 Approved
0.75 Intermediate Similarity NPD940 Approved
0.75 Intermediate Similarity NPD291 Approved
0.75 Intermediate Similarity NPD3022 Approved
0.75 Intermediate Similarity NPD846 Approved
0.7484 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7484 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7484 Intermediate Similarity NPD6166 Phase 2
0.7483 Intermediate Similarity NPD3882 Suspended
0.7483 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD4965 Approved
0.7483 Intermediate Similarity NPD4967 Phase 2
0.7483 Intermediate Similarity NPD4966 Approved
0.7481 Intermediate Similarity NPD9494 Approved
0.7448 Intermediate Similarity NPD1511 Approved
0.7436 Intermediate Similarity NPD9296 Approved
0.7432 Intermediate Similarity NPD4005 Discontinued
0.7431 Intermediate Similarity NPD5307 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD6111 Discontinued
0.7424 Intermediate Similarity NPD422 Phase 1
0.7417 Intermediate Similarity NPD1242 Phase 1
0.7413 Intermediate Similarity NPD4237 Approved
0.7413 Intermediate Similarity NPD1652 Phase 2
0.7413 Intermediate Similarity NPD4236 Phase 3
0.7405 Intermediate Similarity NPD9381 Approved
0.7405 Intermediate Similarity NPD9384 Approved
0.7394 Intermediate Similarity NPD3540 Phase 1
0.7389 Intermediate Similarity NPD7228 Approved
0.7383 Intermediate Similarity NPD4675 Approved
0.7383 Intermediate Similarity NPD4678 Approved
0.7353 Intermediate Similarity NPD2861 Phase 2
0.7347 Intermediate Similarity NPD1512 Approved
0.7342 Intermediate Similarity NPD7054 Approved
0.7329 Intermediate Similarity NPD4357 Discontinued
0.7324 Intermediate Similarity NPD3539 Phase 1
0.732 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7319 Intermediate Similarity NPD3144 Approved
0.7319 Intermediate Similarity NPD3145 Approved
0.7313 Intermediate Similarity NPD9622 Approved
0.7308 Intermediate Similarity NPD5536 Phase 2
0.7303 Intermediate Similarity NPD6374 Clinical (unspecified phase)
0.7296 Intermediate Similarity NPD7472 Approved
0.7296 Intermediate Similarity NPD7074 Phase 3
0.7292 Intermediate Similarity NPD6674 Discontinued
0.7278 Intermediate Similarity NPD3818 Discontinued
0.7273 Intermediate Similarity NPD1375 Discontinued
0.7266 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7248 Intermediate Similarity NPD3687 Approved
0.7248 Intermediate Similarity NPD3686 Approved
0.7246 Intermediate Similarity NPD4625 Phase 3
0.7237 Intermediate Similarity NPD2977 Approved
0.7237 Intermediate Similarity NPD2978 Approved
0.7222 Intermediate Similarity NPD4750 Phase 3
0.7214 Intermediate Similarity NPD2238 Phase 2
0.72 Intermediate Similarity NPD6055 Clinical (unspecified phase)
0.7194 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7192 Intermediate Similarity NPD6190 Approved
0.719 Intermediate Similarity NPD3817 Phase 2
0.7183 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7183 Intermediate Similarity NPD4538 Approved
0.7183 Intermediate Similarity NPD4536 Approved
0.7172 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD5177 Phase 3
0.7165 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD6671 Approved
0.7153 Intermediate Similarity NPD9619 Approved
0.7153 Intermediate Similarity NPD9620 Approved
0.7153 Intermediate Similarity NPD9621 Approved
0.7152 Intermediate Similarity NPD4380 Phase 2
0.7143 Intermediate Similarity NPD6797 Phase 2
0.7143 Intermediate Similarity NPD7124 Phase 2
0.7132 Intermediate Similarity NPD8651 Approved
0.712 Intermediate Similarity NPD968 Approved
0.7113 Intermediate Similarity NPD6653 Approved
0.7111 Intermediate Similarity NPD9269 Phase 2
0.7103 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD7251 Discontinued
0.7095 Intermediate Similarity NPD1774 Approved
0.7092 Intermediate Similarity NPD4060 Phase 1
0.7075 Intermediate Similarity NPD2677 Approved
0.7071 Intermediate Similarity NPD597 Approved
0.7071 Intermediate Similarity NPD598 Approved
0.7071 Intermediate Similarity NPD601 Approved
0.707 Intermediate Similarity NPD7199 Phase 2
0.7063 Intermediate Similarity NPD1358 Approved
0.7059 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD7808 Phase 3
0.7055 Intermediate Similarity NPD4162 Approved
0.7055 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD821 Approved
0.705 Intermediate Similarity NPD596 Approved
0.705 Intermediate Similarity NPD600 Approved
0.7047 Intermediate Similarity NPD4123 Phase 3
0.7047 Intermediate Similarity NPD3158 Phase 1
0.7047 Intermediate Similarity NPD3157 Approved
0.7042 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD5124 Phase 1
0.7037 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD6232 Discontinued
0.7021 Intermediate Similarity NPD1136 Approved
0.7021 Intermediate Similarity NPD1130 Approved
0.7021 Intermediate Similarity NPD1132 Approved
0.7021 Intermediate Similarity NPD840 Approved
0.7021 Intermediate Similarity NPD839 Approved
0.7019 Intermediate Similarity NPD5844 Phase 1
0.7014 Intermediate Similarity NPD1510 Phase 2
0.7014 Intermediate Similarity NPD5960 Phase 3
0.7014 Intermediate Similarity NPD5588 Approved
0.7013 Intermediate Similarity NPD5773 Approved
0.7013 Intermediate Similarity NPD5772 Approved
0.7013 Intermediate Similarity NPD1465 Phase 2
0.7 Intermediate Similarity NPD52 Approved
0.7 Intermediate Similarity NPD7527 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD3180 Approved
0.7 Intermediate Similarity NPD7526 Approved
0.7 Intermediate Similarity NPD3179 Approved
0.6993 Remote Similarity NPD5089 Approved
0.6993 Remote Similarity NPD5090 Approved
0.6985 Remote Similarity NPD2235 Phase 2
0.6985 Remote Similarity NPD2231 Phase 2
0.698 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6972 Remote Similarity NPD1240 Approved
0.6972 Remote Similarity NPD3062 Approved
0.6972 Remote Similarity NPD3059 Approved
0.6972 Remote Similarity NPD3061 Approved
0.6966 Remote Similarity NPD2161 Phase 2
0.6963 Remote Similarity NPD3496 Discontinued
0.6959 Remote Similarity NPD5241 Discontinued
0.6957 Remote Similarity NPD3094 Phase 2
0.6954 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6953 Remote Similarity NPD556 Approved
0.6929 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6923 Remote Similarity NPD3657 Discovery
0.6923 Remote Similarity NPD5735 Approved
0.6923 Remote Similarity NPD9377 Approved
0.6923 Remote Similarity NPD447 Suspended
0.6923 Remote Similarity NPD9379 Approved
0.6923 Remote Similarity NPD9094 Approved
0.6918 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6918 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6913 Remote Similarity NPD5058 Phase 3
0.6906 Remote Similarity NPD859 Approved
0.6906 Remote Similarity NPD599 Approved
0.6906 Remote Similarity NPD858 Approved
0.6906 Remote Similarity NPD6584 Phase 3
0.6906 Remote Similarity NPD558 Phase 2
0.6906 Remote Similarity NPD602 Approved
0.6903 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6901 Remote Similarity NPD6233 Phase 2
0.6894 Remote Similarity NPD7473 Discontinued
0.6892 Remote Similarity NPD4110 Phase 3
0.6892 Remote Similarity NPD4628 Phase 3
0.6892 Remote Similarity NPD4109 Clinical (unspecified phase)
0.689 Remote Similarity NPD7240 Approved
0.6889 Remote Similarity NPD5846 Approved
0.6889 Remote Similarity NPD1778 Approved
0.6889 Remote Similarity NPD6516 Phase 2
0.6889 Remote Similarity NPD4626 Approved
0.6887 Remote Similarity NPD1940 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   14237631
ChEMBL   CHEMBL3400305
ZINC  

Physicochemical Properties

Molecular Weight:  244.09
ALogP:  -2.034
MLogP:  2.01
XLogP:  -1.419
# Rotatable Bonds:  11
Polar Surface Area:  99.38
# H-Bond Aceptor:  3
# H-Bond Donor:  4
# Rings:  1
# Heavy Atoms:  17

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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