Natural Product: NPC93619

Natural Product ID:  NPC93619
Common Name:   2'-Benzolypoliothyrsoside
IUPAC Name:   [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
Synonyms:   2'-Benzolypoliothyrsoside
Molecular Formula:   C27H26O10
Standard InCHIKey:  NBPRRRYDSFMIFK-YIHAFMAISA-N
Standard InCHI:  InChI=1S/C27H26O10/c28-14-18-13-19(29)11-12-20(18)35-27-24(37-26(33)17-9-5-2-6-10-17)23(31)22(30)21(36-27)15-34-25(32)16-7-3-1-4-8-16/h1-13,21-24,27-31H,14-15H2/t21-,22-,23+,24-,27-/m1/s1
Canonical SMILES:  OCc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1OC(=O)c1ccccc1)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
NPO9317 Itoa orientalis Species Salicaceae Eukaryota bark, twigs, and leaves PMID[18412396]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT31 Individual Protein Cyclooxygenase-2 Homo sapiens Inhibition = 35.7 % 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 NPC93619 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
0.9795 High Similarity NPC279281
0.9795 High Similarity NPC92153
0.9795 High Similarity NPC299761
0.9795 High Similarity NPC230439
0.979 High Similarity NPC4958
0.979 High Similarity NPC140722
0.979 High Similarity NPC92054
0.9371 High Similarity NPC65833
0.9371 High Similarity NPC245219
0.9371 High Similarity NPC31081
0.9338 High Similarity NPC474441
0.9338 High Similarity NPC476026
0.9338 High Similarity NPC474398
0.9338 High Similarity NPC474401
0.9329 High Similarity NPC215811
0.9286 High Similarity NPC475183
0.9281 High Similarity NPC132737
0.9276 High Similarity NPC57072
0.9276 High Similarity NPC231475
0.9267 High Similarity NPC299435
0.9267 High Similarity NPC260604
0.9252 High Similarity NPC83975
0.9226 High Similarity NPC280923
0.9178 High Similarity NPC138915
0.9167 High Similarity NPC475174
0.9103 High Similarity NPC145319
0.9097 High Similarity NPC4013
0.9097 High Similarity NPC90905
0.9073 High Similarity NPC183536
0.9073 High Similarity NPC34965
0.9067 High Similarity NPC475890
0.906 High Similarity NPC22137
0.9038 High Similarity NPC121290
0.9013 High Similarity NPC185103
0.9 High Similarity NPC182350
0.8994 High Similarity NPC280385
0.8993 High Similarity NPC302989
0.8968 High Similarity NPC289346
0.8961 High Similarity NPC133984
0.894 High Similarity NPC131874
0.8933 High Similarity NPC111785
0.891 High Similarity NPC217950
0.891 High Similarity NPC71780
0.8903 High Similarity NPC74319
0.8903 High Similarity NPC287872
0.8882 High Similarity NPC470438
0.8854 High Similarity NPC285108
0.8854 High Similarity NPC33298
0.8851 High Similarity NPC471028
0.8846 High Similarity NPC328093
0.8844 High Similarity NPC164599
0.8812 High Similarity NPC95421
0.8812 High Similarity NPC198125
0.8797 High Similarity NPC127415
0.879 High Similarity NPC195685
0.879 High Similarity NPC210961
0.879 High Similarity NPC25389
0.879 High Similarity NPC472859
0.879 High Similarity NPC477628
0.879 High Similarity NPC270675
0.879 High Similarity NPC477629
0.879 High Similarity NPC472994
0.879 High Similarity NPC311803
0.8784 High Similarity NPC242756
0.8773 High Similarity NPC472991
0.8773 High Similarity NPC472992
0.8766 High Similarity NPC327032
0.8766 High Similarity NPC194095
0.8766 High Similarity NPC191046
0.8759 High Similarity NPC166180
0.8758 High Similarity NPC204937
0.8758 High Similarity NPC149011
0.8758 High Similarity NPC36130
0.8758 High Similarity NPC134905
0.875 High Similarity NPC100818
0.8742 High Similarity NPC178281
0.8734 High Similarity NPC472876
0.8733 High Similarity NPC291153
0.8726 High Similarity NPC166277
0.8726 High Similarity NPC119125
0.8725 High Similarity NPC292443
0.872 High Similarity NPC476618
0.872 High Similarity NPC476619
0.872 High Similarity NPC472387
0.872 High Similarity NPC476621
0.872 High Similarity NPC476620
0.872 High Similarity NPC476622
0.872 High Similarity NPC476623
0.8718 High Similarity NPC177742
0.871 High Similarity NPC10205
0.8704 High Similarity NPC67134
0.8704 High Similarity NPC47140
0.8704 High Similarity NPC102851
0.8704 High Similarity NPC5786
0.8701 High Similarity NPC157898
0.8701 High Similarity NPC474656
0.8679 High Similarity NPC80068
0.8675 High Similarity NPC474422
0.8662 High Similarity NPC193749
0.8662 High Similarity NPC160780
0.8662 High Similarity NPC183402
0.8662 High Similarity NPC289811
0.8654 High Similarity NPC471405
0.8654 High Similarity NPC261866
0.865 High Similarity NPC472993
0.865 High Similarity NPC88560
0.865 High Similarity NPC175230
0.865 High Similarity NPC172033
0.865 High Similarity NPC163165
0.8649 High Similarity NPC80098
0.8645 High Similarity NPC470331
0.8642 High Similarity NPC210808
0.8642 High Similarity NPC199079
0.863 High Similarity NPC471345
0.8625 High Similarity NPC99216
0.8625 High Similarity NPC139060
0.8625 High Similarity NPC129264
0.8625 High Similarity NPC19240
0.8625 High Similarity NPC85751
0.8625 High Similarity NPC205824
0.8616 High Similarity NPC101116
0.8616 High Similarity NPC22324
0.8616 High Similarity NPC278329
0.8616 High Similarity NPC146837
0.8616 High Similarity NPC212099
0.8609 High Similarity NPC199928
0.8608 High Similarity NPC239966
0.8608 High Similarity NPC24164
0.8608 High Similarity NPC203020
0.86 High Similarity NPC232228
0.8599 High Similarity NPC289322
0.8599 High Similarity NPC38779
0.8599 High Similarity NPC160512
0.8599 High Similarity NPC1913
0.8599 High Similarity NPC313163
0.8599 High Similarity NPC156457
0.8599 High Similarity NPC197896
0.8599 High Similarity NPC60966
0.8599 High Similarity NPC114179
0.8599 High Similarity NPC161749
0.8599 High Similarity NPC68324
0.8599 High Similarity NPC156818
0.8599 High Similarity NPC258035
0.8599 High Similarity NPC43638
0.8598 High Similarity NPC34267
0.8598 High Similarity NPC81042
0.8598 High Similarity NPC223426
0.8598 High Similarity NPC214621
0.8598 High Similarity NPC169645
0.8598 High Similarity NPC84482
0.8589 High Similarity NPC172807
0.8589 High Similarity NPC257011
0.8589 High Similarity NPC211594
0.8589 High Similarity NPC137871
0.8589 High Similarity NPC9002
0.8589 High Similarity NPC288152
0.8589 High Similarity NPC472386
0.8589 High Similarity NPC254540
0.8581 High Similarity NPC88484
0.8581 High Similarity NPC137813
0.8581 High Similarity NPC259767
0.858 High Similarity NPC197708
0.858 High Similarity NPC658
0.858 High Similarity NPC472133
0.8571 High Similarity NPC473278
0.8571 High Similarity NPC70441
0.8571 High Similarity NPC260504
0.8571 High Similarity NPC89809
0.8563 High Similarity NPC36138
0.8562 High Similarity NPC168822
0.8562 High Similarity NPC17432
0.8545 High Similarity NPC67629
0.8545 High Similarity NPC79736
0.8545 High Similarity NPC144097
0.8545 High Similarity NPC61904
0.8544 High Similarity NPC73511
0.8544 High Similarity NPC43761
0.8537 High Similarity NPC316539
0.8535 High Similarity NPC300845
0.8535 High Similarity NPC291948
0.8535 High Similarity NPC88803
0.8535 High Similarity NPC170475
0.8535 High Similarity NPC250436
0.8535 High Similarity NPC104983
0.8535 High Similarity NPC127406
0.8528 High Similarity NPC76047
0.8528 High Similarity NPC105511
0.8528 High Similarity NPC44558
0.8528 High Similarity NPC471416
0.8528 High Similarity NPC34287
0.8528 High Similarity NPC472129
0.8528 High Similarity NPC43434
0.8526 High Similarity NPC39360
0.8526 High Similarity NPC210003
0.8526 High Similarity NPC83283
0.8526 High Similarity NPC29763
0.8526 High Similarity NPC143851
0.8523 High Similarity NPC186406
0.8519 High Similarity NPC103633
0.8519 High Similarity NPC146792

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC93619 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
0.8599 High Similarity NPD4381 Clinical (unspecified phase)
0.8535 High Similarity NPD4868 Clinical (unspecified phase)
0.8485 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8471 Intermediate Similarity NPD5402 Approved
0.8434 Intermediate Similarity NPD8312 Approved
0.8434 Intermediate Similarity NPD8313 Approved
0.8323 Intermediate Similarity NPD1653 Approved
0.8313 Intermediate Similarity NPD6559 Discontinued
0.8291 Intermediate Similarity NPD8455 Phase 2
0.8242 Intermediate Similarity NPD7054 Approved
0.8193 Intermediate Similarity NPD7472 Approved
0.8193 Intermediate Similarity NPD7074 Phase 3
0.8182 Intermediate Similarity NPD3818 Discontinued
0.8144 Intermediate Similarity NPD6797 Phase 2
0.8141 Intermediate Similarity NPD5403 Approved
0.8133 Intermediate Similarity NPD5844 Phase 1
0.8095 Intermediate Similarity NPD7251 Discontinued
0.8092 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.8047 Intermediate Similarity NPD7808 Phase 3
0.8038 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.8036 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.8024 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.8013 Intermediate Similarity NPD5401 Approved
0.8013 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7987 Intermediate Similarity NPD4380 Phase 2
0.7972 Intermediate Similarity NPD1091 Approved
0.7952 Intermediate Similarity NPD6166 Phase 2
0.7952 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7952 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7914 Intermediate Similarity NPD7075 Discontinued
0.7908 Intermediate Similarity NPD7266 Discontinued
0.7882 Intermediate Similarity NPD7685 Pre-registration
0.7871 Intermediate Similarity NPD4628 Phase 3
0.7843 Intermediate Similarity NPD2935 Discontinued
0.7843 Intermediate Similarity NPD1551 Phase 2
0.7826 Intermediate Similarity NPD7411 Suspended
0.7815 Intermediate Similarity NPD1933 Approved
0.7806 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.78 Intermediate Similarity NPD6233 Phase 2
0.7778 Intermediate Similarity NPD1934 Approved
0.7756 Intermediate Similarity NPD3750 Approved
0.7755 Intermediate Similarity NPD1203 Approved
0.7751 Intermediate Similarity NPD3751 Discontinued
0.773 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.773 Intermediate Similarity NPD2801 Approved
0.773 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7722 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7707 Intermediate Similarity NPD6190 Approved
0.7688 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7683 Intermediate Similarity NPD3817 Phase 2
0.767 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7669 Intermediate Similarity NPD6801 Discontinued
0.7665 Intermediate Similarity NPD7199 Phase 2
0.765 Intermediate Similarity NPD7435 Discontinued
0.7647 Intermediate Similarity NPD7228 Approved
0.7643 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7636 Intermediate Similarity NPD7768 Phase 2
0.7628 Intermediate Similarity NPD1549 Phase 2
0.7622 Intermediate Similarity NPD1465 Phase 2
0.7622 Intermediate Similarity NPD7819 Suspended
0.7619 Intermediate Similarity NPD3787 Discontinued
0.7616 Intermediate Similarity NPD6798 Discontinued
0.761 Intermediate Similarity NPD6799 Approved
0.76 Intermediate Similarity NPD6832 Phase 2
0.7582 Intermediate Similarity NPD6778 Approved
0.7582 Intermediate Similarity NPD6779 Approved
0.7582 Intermediate Similarity NPD447 Suspended
0.7582 Intermediate Similarity NPD6777 Approved
0.7582 Intermediate Similarity NPD6781 Approved
0.7582 Intermediate Similarity NPD6776 Approved
0.7582 Intermediate Similarity NPD6782 Approved
0.7582 Intermediate Similarity NPD6780 Approved
0.7582 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7568 Intermediate Similarity NPD3225 Approved
0.7564 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7564 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7561 Intermediate Similarity NPD37 Approved
0.7553 Intermediate Similarity NPD7783 Phase 2
0.7553 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7545 Intermediate Similarity NPD6234 Discontinued
0.753 Intermediate Similarity NPD4967 Phase 2
0.753 Intermediate Similarity NPD4966 Approved
0.753 Intermediate Similarity NPD4965 Approved
0.7529 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD6823 Phase 2
0.75 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1511 Approved
0.7485 Intermediate Similarity NPD3226 Approved
0.7485 Intermediate Similarity NPD7458 Discontinued
0.7471 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7456 Intermediate Similarity NPD6959 Discontinued
0.7453 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7436 Intermediate Similarity NPD3748 Approved
0.7436 Intermediate Similarity NPD4308 Phase 3
0.7432 Intermediate Similarity NPD9717 Approved
0.7425 Intermediate Similarity NPD3882 Suspended
0.7421 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD7871 Phase 2
0.7419 Intermediate Similarity NPD7870 Phase 2
0.7412 Intermediate Similarity NPD6232 Discontinued
0.7407 Intermediate Similarity NPD1512 Approved
0.7407 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD7874 Approved
0.7403 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7403 Intermediate Similarity NPD1613 Approved
0.74 Intermediate Similarity NPD2797 Approved
0.7396 Intermediate Similarity NPD5494 Approved
0.7386 Intermediate Similarity NPD2313 Discontinued
0.7386 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD3749 Approved
0.7366 Intermediate Similarity NPD7698 Approved
0.7366 Intermediate Similarity NPD7697 Approved
0.7366 Intermediate Similarity NPD7696 Phase 3
0.7349 Intermediate Similarity NPD6844 Discontinued
0.7346 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7342 Intermediate Similarity NPD2346 Discontinued
0.7333 Intermediate Similarity NPD6599 Discontinued
0.7325 Intermediate Similarity NPD1510 Phase 2
0.7325 Intermediate Similarity NPD7033 Discontinued
0.7308 Intermediate Similarity NPD6535 Approved
0.7308 Intermediate Similarity NPD6534 Approved
0.7303 Intermediate Similarity NPD2861 Phase 2
0.7302 Intermediate Similarity NPD7701 Phase 2
0.7301 Intermediate Similarity NPD6273 Approved
0.7297 Intermediate Similarity NPD3496 Discontinued
0.7283 Intermediate Similarity NPD7473 Discontinued
0.7278 Intermediate Similarity NPD2796 Approved
0.7273 Intermediate Similarity NPD3268 Approved
0.7273 Intermediate Similarity NPD411 Approved
0.7273 Intermediate Similarity NPD7240 Approved
0.7273 Intermediate Similarity NPD3764 Approved
0.7263 Intermediate Similarity NPD8151 Discontinued
0.7263 Intermediate Similarity NPD8150 Discontinued
0.7261 Intermediate Similarity NPD7097 Phase 1
0.7261 Intermediate Similarity NPD4978 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD4908 Phase 1
0.7253 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7253 Intermediate Similarity NPD6212 Phase 3
0.7253 Intermediate Similarity NPD6213 Phase 3
0.7248 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD6355 Discontinued
0.7244 Intermediate Similarity NPD230 Phase 1
0.7222 Intermediate Similarity NPD7440 Discontinued
0.7211 Intermediate Similarity NPD7585 Approved
0.72 Intermediate Similarity NPD1608 Approved
0.72 Intermediate Similarity NPD1481 Phase 2
0.7189 Intermediate Similarity NPD7700 Phase 2
0.7189 Intermediate Similarity NPD7699 Phase 2
0.7188 Intermediate Similarity NPD7801 Approved
0.7188 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7179 Intermediate Similarity NPD4307 Phase 2
0.7175 Intermediate Similarity NPD7038 Approved
0.7175 Intermediate Similarity NPD7039 Approved
0.7161 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD7583 Approved
0.7151 Intermediate Similarity NPD8127 Discontinued
0.7143 Intermediate Similarity NPD6674 Discontinued
0.7143 Intermediate Similarity NPD1652 Phase 2
0.7143 Intermediate Similarity NPD7177 Discontinued
0.7143 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD1535 Discovery
0.7125 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7124 Intermediate Similarity NPD2798 Approved
0.7124 Intermediate Similarity NPD1019 Discontinued
0.7121 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.7114 Intermediate Similarity NPD1778 Approved
0.7107 Intermediate Similarity NPD2799 Discontinued
0.7099 Intermediate Similarity NPD7003 Approved
0.7095 Intermediate Similarity NPD9545 Approved
0.7089 Intermediate Similarity NPD6653 Approved
0.7078 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD9493 Approved
0.7072 Intermediate Similarity NPD8434 Phase 2
0.707 Intermediate Similarity NPD4060 Phase 1
0.707 Intermediate Similarity NPD1240 Approved
0.7068 Intermediate Similarity NPD7584 Approved
0.7063 Intermediate Similarity NPD5406 Approved
0.7063 Intermediate Similarity NPD5404 Approved
0.7063 Intermediate Similarity NPD5405 Approved
0.7063 Intermediate Similarity NPD5408 Approved
0.7053 Intermediate Similarity NPD8320 Phase 1
0.7053 Intermediate Similarity NPD8319 Approved
0.7043 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD5124 Phase 1
0.7025 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD6004 Phase 3
0.7019 Intermediate Similarity NPD6005 Phase 3
0.7019 Intermediate Similarity NPD6002 Phase 3
0.7019 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD4062 Phase 3
0.7 Intermediate Similarity NPD17 Approved
0.6987 Remote Similarity NPD7095 Approved
0.6987 Remote Similarity NPD3027 Phase 3
0.6982 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6981 Remote Similarity NPD1607 Approved
0.6977 Remote Similarity NPD8005 Clinical (unspecified phase)
0.6977 Remote Similarity NPD6971 Discontinued
0.6959 Remote Similarity NPD4288 Approved

Structure

External Identifiers

PubChem CID   44577198
ChEMBL   CHEMBL467539
ZINC  

Physicochemical Properties

Molecular Weight:  510.15
ALogP:  -2.3778
MLogP:  3.33
XLogP:  4.856
# Rotatable Bonds:  14
Polar Surface Area:  151.98
# H-Bond Aceptor:  8
# H-Bond Donor:  4
# Rings:  4
# Heavy Atoms:  37

Download Data

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