Natural Product: NPC184092

Natural Product ID:  NPC184092
Common Name:   (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[(3R)-1,7-Bis(3,4-Dihydroxyphenyl)Heptan-3-Yl]Oxy-3,5-Dihydroxyoxan-4-Yl]Oxy-6-(Hydroxymethyl)Oxane-3,4,5-Triol
IUPAC Name:   (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:  
Molecular Formula:   C30H42O14
Standard InCHIKey:  XQPKKOQWBSSHEF-JKJJEPENSA-N
Standard InCHI:  InChI=1S/C30H42O14/c31-13-23-24(37)25(38)26(39)30(43-23)44-28-22(36)14-41-29(27(28)40)42-17(8-5-16-7-10-19(33)21(35)12-16)4-2-1-3-15-6-9-18(32)20(34)11-15/h6-7,9-12,17,22-40H,1-5,8,13-14H2/t17-,22-,23-,24-,25+,26-,27-,28+,29+,30+/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@@H](CCc2ccc(c(c2)O)O)CCCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)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
NPO4971 Alnus firma Species Betulaceae Eukaryota PMID[21504848]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 54900 nM DrugMatrix in vivo data: Biochemistry
NPT2 Others Unspecified Inhibition = 22.7 % PubChem BioAssay data set

  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 NPC184092 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
0.9836 High Similarity NPC108659
0.9836 High Similarity NPC231607
0.9836 High Similarity NPC264900
0.9836 High Similarity NPC79715
0.976 High Similarity NPC254275
0.9754 High Similarity NPC94179
0.944 High Similarity NPC148982
0.9344 High Similarity NPC266045
0.9262 High Similarity NPC469704
0.9262 High Similarity NPC469703
0.9262 High Similarity NPC201402
0.9262 High Similarity NPC160854
0.9242 High Similarity NPC106944
0.9237 High Similarity NPC260425
0.92 High Similarity NPC90318
0.9187 High Similarity NPC469686
0.9167 High Similarity NPC64141
0.9167 High Similarity NPC89105
0.9167 High Similarity NPC472350
0.9167 High Similarity NPC81515
0.9167 High Similarity NPC205195
0.9167 High Similarity NPC476383
0.9167 High Similarity NPC68092
0.9167 High Similarity NPC197316
0.916 High Similarity NPC52277
0.916 High Similarity NPC199459
0.916 High Similarity NPC177035
0.9113 High Similarity NPC471067
0.9091 High Similarity NPC78363
0.904 High Similarity NPC470907
0.904 High Similarity NPC178449
0.904 High Similarity NPC232454
0.9037 High Similarity NPC278961
0.9037 High Similarity NPC113680
0.9032 High Similarity NPC55608
0.903 High Similarity NPC47471
0.903 High Similarity NPC476385
0.903 High Similarity NPC134405
0.903 High Similarity NPC476377
0.9008 High Similarity NPC287597
0.9008 High Similarity NPC886
0.9008 High Similarity NPC35731
0.9008 High Similarity NPC34293
0.8963 High Similarity NPC222433
0.8963 High Similarity NPC265648
0.8955 High Similarity NPC475530
0.8955 High Similarity NPC473799
0.8947 High Similarity NPC138738
0.8947 High Similarity NPC304152
0.8947 High Similarity NPC470413
0.8939 High Similarity NPC180171
0.8939 High Similarity NPC158325
0.8939 High Similarity NPC103398
0.8939 High Similarity NPC123988
0.8897 High Similarity NPC264632
0.8897 High Similarity NPC298257
0.8897 High Similarity NPC476384
0.8897 High Similarity NPC76406
0.8897 High Similarity NPC476375
0.8897 High Similarity NPC96795
0.8897 High Similarity NPC476378
0.8897 High Similarity NPC105005
0.8897 High Similarity NPC175214
0.8897 High Similarity NPC205864
0.8897 High Similarity NPC119537
0.8897 High Similarity NPC112
0.8897 High Similarity NPC476380
0.8897 High Similarity NPC476381
0.8897 High Similarity NPC269141
0.8897 High Similarity NPC247032
0.8897 High Similarity NPC476397
0.8889 High Similarity NPC472711
0.8881 High Similarity NPC321638
0.8881 High Similarity NPC321184
0.8881 High Similarity NPC328273
0.8881 High Similarity NPC171134
0.8864 High Similarity NPC476411
0.8832 High Similarity NPC300894
0.8832 High Similarity NPC296954
0.8832 High Similarity NPC141455
0.8832 High Similarity NPC138227
0.8832 High Similarity NPC469313
0.8832 High Similarity NPC64195
0.8832 High Similarity NPC76176
0.8832 High Similarity NPC196063
0.8832 High Similarity NPC168579
0.8806 High Similarity NPC84789
0.8806 High Similarity NPC302583
0.8806 High Similarity NPC310252
0.8806 High Similarity NPC476376
0.8806 High Similarity NPC100558
0.8797 High Similarity NPC476870
0.8779 High Similarity NPC248307
0.8779 High Similarity NPC65942
0.8768 High Similarity NPC286245
0.8768 High Similarity NPC252292
0.8768 High Similarity NPC34587
0.8768 High Similarity NPC100998
0.8768 High Similarity NPC34927
0.8768 High Similarity NPC476382
0.8768 High Similarity NPC272619
0.876 High Similarity NPC469687
0.8759 High Similarity NPC46092
0.8759 High Similarity NPC185307
0.8759 High Similarity NPC37793
0.8759 High Similarity NPC470950
0.8759 High Similarity NPC477898
0.875 High Similarity NPC469661
0.8722 High Similarity NPC187194
0.872 High Similarity NPC469702
0.872 High Similarity NPC282409
0.8714 High Similarity NPC280945
0.8714 High Similarity NPC116229
0.8712 High Similarity NPC473285
0.8705 High Similarity NPC125755
0.8705 High Similarity NPC229505
0.8699 High Similarity NPC148055
0.8696 High Similarity NPC283995
0.8696 High Similarity NPC253015
0.8696 High Similarity NPC129417
0.8696 High Similarity NPC471065
0.8696 High Similarity NPC84181
0.8696 High Similarity NPC470235
0.8689 High Similarity NPC157338
0.8686 High Similarity NPC472714
0.8686 High Similarity NPC469559
0.8686 High Similarity NPC476356
0.8686 High Similarity NPC48309
0.8686 High Similarity NPC5262
0.8686 High Similarity NPC189115
0.8651 High Similarity NPC469548
0.8651 High Similarity NPC476448
0.8651 High Similarity NPC476445
0.8643 High Similarity NPC473480
0.8643 High Similarity NPC232992
0.8643 High Similarity NPC15538
0.8636 High Similarity NPC9912
0.8636 High Similarity NPC476407
0.8636 High Similarity NPC235294
0.8636 High Similarity NPC46137
0.8633 High Similarity NPC279298
0.8633 High Similarity NPC277867
0.8633 High Similarity NPC161700
0.8633 High Similarity NPC475096
0.8633 High Similarity NPC22150
0.8633 High Similarity NPC18979
0.8633 High Similarity NPC38041
0.8626 High Similarity NPC477294
0.8626 High Similarity NPC307110
0.8626 High Similarity NPC229784
0.8626 High Similarity NPC477293
0.8623 High Similarity NPC40305
0.8623 High Similarity NPC473044
0.8603 High Similarity NPC156376
0.8593 High Similarity NPC203230
0.8593 High Similarity NPC242028
0.8592 High Similarity NPC475224
0.8582 High Similarity NPC470881
0.8571 High Similarity NPC112861
0.8561 High Similarity NPC17968
0.8561 High Similarity NPC473046
0.8561 High Similarity NPC187774
0.8561 High Similarity NPC476867
0.8561 High Similarity NPC472713
0.8561 High Similarity NPC473045
0.8561 High Similarity NPC472712
0.8561 High Similarity NPC471063
0.8561 High Similarity NPC469705
0.8561 High Similarity NPC470122
0.8561 High Similarity NPC118385
0.8561 High Similarity NPC25292
0.8551 High Similarity NPC140502
0.855 High Similarity NPC252307
0.855 High Similarity NPC474178
0.855 High Similarity NPC245826
0.855 High Similarity NPC232880
0.8531 High Similarity NPC473621
0.8529 High Similarity NPC65530
0.8529 High Similarity NPC59324
0.8521 High Similarity NPC471062
0.8521 High Similarity NPC476386
0.8521 High Similarity NPC44452
0.8521 High Similarity NPC473427
0.8521 High Similarity NPC259347
0.8521 High Similarity NPC94871
0.8521 High Similarity NPC306890
0.8521 High Similarity NPC476398
0.8521 High Similarity NPC470933
0.8519 High Similarity NPC184938
0.8519 High Similarity NPC101624
0.8511 High Similarity NPC275284
0.8511 High Similarity NPC193473
0.8511 High Similarity NPC213074
0.8511 High Similarity NPC31325
0.8511 High Similarity NPC227902
0.8511 High Similarity NPC15956
0.8511 High Similarity NPC114505
0.8511 High Similarity NPC224674
0.8511 High Similarity NPC39657
0.8507 High Similarity NPC6836

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC184092 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
0.9167 High Similarity NPD7266 Discontinued
0.8074 Intermediate Similarity NPD3027 Phase 3
0.8029 Intermediate Similarity NPD1613 Approved
0.8029 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.784 Intermediate Similarity NPD3021 Approved
0.784 Intermediate Similarity NPD3022 Approved
0.7737 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7708 Intermediate Similarity NPD6674 Discontinued
0.7673 Intermediate Similarity NPD7074 Phase 3
0.7664 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7658 Intermediate Similarity NPD7228 Approved
0.7651 Intermediate Similarity NPD1653 Approved
0.7612 Intermediate Similarity NPD1091 Approved
0.761 Intermediate Similarity NPD7054 Approved
0.7603 Intermediate Similarity NPD6190 Approved
0.7562 Intermediate Similarity NPD7472 Approved
0.7469 Intermediate Similarity NPD7251 Discontinued
0.7448 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD6797 Phase 2
0.7403 Intermediate Similarity NPD8455 Phase 2
0.7353 Intermediate Similarity NPD3705 Approved
0.7333 Intermediate Similarity NPD5125 Phase 3
0.7333 Intermediate Similarity NPD5126 Approved
0.7329 Intermediate Similarity NPD3818 Discontinued
0.7325 Intermediate Similarity NPD6234 Discontinued
0.7317 Intermediate Similarity NPD7808 Phase 3
0.7292 Intermediate Similarity NPD5314 Approved
0.7286 Intermediate Similarity NPD2861 Phase 2
0.7273 Intermediate Similarity NPD3061 Approved
0.7273 Intermediate Similarity NPD3062 Approved
0.7273 Intermediate Similarity NPD3059 Approved
0.7266 Intermediate Similarity NPD3094 Phase 2
0.7261 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7259 Intermediate Similarity NPD1357 Approved
0.7256 Intermediate Similarity NPD7685 Pre-registration
0.7226 Intermediate Similarity NPD37 Approved
0.7212 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7206 Intermediate Similarity NPD9381 Approved
0.7206 Intermediate Similarity NPD9384 Approved
0.72 Intermediate Similarity NPD5058 Phase 3
0.7197 Intermediate Similarity NPD4966 Approved
0.7197 Intermediate Similarity NPD4967 Phase 2
0.7197 Intermediate Similarity NPD4965 Approved
0.7197 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD228 Approved
0.7154 Intermediate Similarity NPD2860 Approved
0.7154 Intermediate Similarity NPD2859 Approved
0.7152 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD7240 Approved
0.7123 Intermediate Similarity NPD4978 Clinical (unspecified phase)
0.712 Intermediate Similarity NPD3020 Approved
0.7113 Intermediate Similarity NPD4908 Phase 1
0.7105 Intermediate Similarity NPD4160 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD3092 Approved
0.7099 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD6166 Phase 2
0.7073 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD2933 Approved
0.7073 Intermediate Similarity NPD2934 Approved
0.707 Intermediate Similarity NPD2977 Approved
0.707 Intermediate Similarity NPD2978 Approved
0.7068 Intermediate Similarity NPD5283 Phase 1
0.7063 Intermediate Similarity NPD1242 Phase 1
0.7034 Intermediate Similarity NPD3620 Phase 2
0.7034 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7014 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7007 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7007 Intermediate Similarity NPD4536 Approved
0.7007 Intermediate Similarity NPD4538 Approved
0.7006 Intermediate Similarity NPD1934 Approved
0.7 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD9622 Approved
0.6992 Remote Similarity NPD7843 Approved
0.6982 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6978 Remote Similarity NPD1610 Phase 2
0.697 Remote Similarity NPD9280 Clinical (unspecified phase)
0.6963 Remote Similarity NPD7157 Approved
0.6962 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6959 Remote Similarity NPD5588 Approved
0.6959 Remote Similarity NPD5960 Phase 3
0.6957 Remote Similarity NPD5238 Clinical (unspecified phase)
0.6954 Remote Similarity NPD8166 Discontinued
0.6939 Remote Similarity NPD817 Approved
0.6939 Remote Similarity NPD823 Approved
0.6934 Remote Similarity NPD3091 Approved
0.6914 Remote Similarity NPD7199 Phase 2
0.6892 Remote Similarity NPD7097 Phase 1
0.6886 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6879 Remote Similarity NPD4380 Phase 2
0.6879 Remote Similarity NPD2983 Phase 2
0.6879 Remote Similarity NPD2982 Phase 2
0.6864 Remote Similarity NPD8313 Approved
0.6864 Remote Similarity NPD8312 Approved
0.6853 Remote Similarity NPD9619 Approved
0.6853 Remote Similarity NPD9621 Approved
0.6853 Remote Similarity NPD9620 Approved
0.6849 Remote Similarity NPD6407 Approved
0.6849 Remote Similarity NPD6405 Approved
0.6846 Remote Similarity NPD4108 Discontinued
0.6845 Remote Similarity NPD6559 Discontinued
0.6836 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6832 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6831 Remote Similarity NPD5311 Approved
0.6831 Remote Similarity NPD5310 Approved
0.6818 Remote Similarity NPD2684 Approved
0.6812 Remote Similarity NPD1548 Phase 1
0.6809 Remote Similarity NPD2981 Phase 2
0.6806 Remote Similarity NPD3018 Phase 2
0.6806 Remote Similarity NPD5736 Approved
0.6803 Remote Similarity NPD4060 Phase 1
0.6803 Remote Similarity NPD1558 Phase 1
0.6792 Remote Similarity NPD7945 Clinical (unspecified phase)
0.6781 Remote Similarity NPD601 Approved
0.6781 Remote Similarity NPD598 Approved
0.6781 Remote Similarity NPD597 Approved
0.6778 Remote Similarity NPD7680 Approved
0.6776 Remote Similarity NPD3060 Approved
0.6761 Remote Similarity NPD4659 Approved
0.6757 Remote Similarity NPD230 Phase 1
0.6753 Remote Similarity NPD6783 Clinical (unspecified phase)
0.675 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6744 Remote Similarity NPD846 Approved
0.6744 Remote Similarity NPD940 Approved
0.6741 Remote Similarity NPD9377 Approved
0.6741 Remote Similarity NPD9379 Approved
0.6738 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6738 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6735 Remote Similarity NPD1136 Approved
0.6735 Remote Similarity NPD1132 Approved
0.6735 Remote Similarity NPD1130 Approved
0.6727 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6715 Remote Similarity NPD6671 Approved
0.6714 Remote Similarity NPD3095 Discontinued
0.6714 Remote Similarity NPD5846 Approved
0.6714 Remote Similarity NPD6516 Phase 2
0.6713 Remote Similarity NPD8651 Approved
0.6712 Remote Similarity NPD7095 Approved
0.6691 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6689 Remote Similarity NPD825 Approved
0.6689 Remote Similarity NPD826 Approved
0.6689 Remote Similarity NPD9570 Approved
0.6689 Remote Similarity NPD943 Approved
0.6688 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3055 Approved
0.6667 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4104 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4236 Phase 3
0.6667 Remote Similarity NPD5177 Phase 3
0.6667 Remote Similarity NPD3787 Discontinued
0.6667 Remote Similarity NPD3053 Approved
0.6667 Remote Similarity NPD4237 Approved
0.6667 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4103 Phase 2
0.6667 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6646 Remote Similarity NPD1465 Phase 2
0.6646 Remote Similarity NPD2801 Approved
0.6645 Remote Similarity NPD1375 Discontinued
0.6644 Remote Similarity NPD5735 Approved
0.6642 Remote Similarity NPD4750 Phase 3
0.6623 Remote Similarity NPD4628 Phase 3
0.6622 Remote Similarity NPD6663 Approved
0.6622 Remote Similarity NPD6233 Phase 2
0.6621 Remote Similarity NPD6584 Phase 3
0.6618 Remote Similarity NPD7635 Approved
0.6614 Remote Similarity NPD844 Approved
0.6603 Remote Similarity NPD1511 Approved
0.66 Remote Similarity NPD2568 Approved
0.6599 Remote Similarity NPD4625 Phase 3
0.6591 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6568 Remote Similarity NPD5844 Phase 1
0.6561 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6554 Remote Similarity NPD2028 Clinical (unspecified phase)
0.6554 Remote Similarity NPD6798 Discontinued
0.6552 Remote Similarity NPD4339 Clinical (unspecified phase)
0.6543 Remote Similarity NPD7089 Clinical (unspecified phase)
0.6541 Remote Similarity NPD968 Approved
0.6538 Remote Similarity NPD289 Clinical (unspecified phase)
0.6538 Remote Similarity NPD3028 Approved
0.6536 Remote Similarity NPD5763 Approved
0.6536 Remote Similarity NPD5762 Approved
0.6533 Remote Similarity NPD6355 Discontinued
0.6533 Remote Similarity NPD4340 Discontinued
0.6532 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6528 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6528 Remote Similarity NPD4749 Approved
0.6524 Remote Similarity NPD7075 Discontinued
0.6519 Remote Similarity NPD1512 Approved
0.6519 Remote Similarity NPD9380 Clinical (unspecified phase)
0.6516 Remote Similarity NPD4535 Phase 3
0.6513 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6513 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6509 Remote Similarity NPD3751 Discontinued
0.6506 Remote Similarity NPD8127 Discontinued
0.6503 Remote Similarity NPD3817 Phase 2
0.6503 Remote Similarity NPD6374 Clinical (unspecified phase)
0.65 Remote Similarity NPD5536 Phase 2
0.65 Remote Similarity NPD3455 Phase 2

Structure

External Identifiers

PubChem CID   54585388
ChEMBL   CHEMBL1774774
ZINC  

Physicochemical Properties

Molecular Weight:  626.26
ALogP:  -6.3622
MLogP:  3.22
XLogP:  0.833
# Rotatable Bonds:  23
Polar Surface Area:  239.22
# H-Bond Aceptor:  10
# H-Bond Donor:  10
# Rings:  4
# Heavy Atoms:  44

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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