Natural Product: NPC75574

Natural Product ID:  NPC75574
Common Name:   Spectaflavoside A
IUPAC Name:   [(2S,3R,4S,5R,6S)-6-[6-[3-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
Synonyms:   spectaflavoside A
Molecular Formula:   C46H42O22
Standard InCHIKey:  UIUPYGWVOAFVLA-GWYUDNFRSA-N
Standard InCHI:  InChI=1S/C46H42O22/c1-15-38(63-17(3)47)34(57)36(59)45(61-15)67-43-32(55)29-24(52)13-23(51)28(42(29)66-41(43)20-7-11-22(50)12-8-20)27-25(53)14-26-30(31(27)54)33(56)44(40(65-26)19-5-9-21(49)10-6-19)68-46-37(60)35(58)39(16(2)62-46)64-18(4)48/h5-16,34-39,45-46,49-54,57-60H,1-4H3/t15-,16-,34-,35-,36+,37+,38-,39-,45-,46-/m0/s1
Canonical SMILES:  Oc1ccc(cc1)c1oc2c(c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C)c(O)cc(c2c1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C)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
NPO33471 Zingiber spectabile Species Zingiberaceae Eukaryota Rhizomes PMID[22546674]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 87.4 % 18440233

  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 NPC75574 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
0.9471 High Similarity NPC231787
0.9425 High Similarity NPC64755
0.9408 High Similarity NPC217822
0.9408 High Similarity NPC221288
0.9408 High Similarity NPC474522
0.9408 High Similarity NPC11847
0.9408 High Similarity NPC101399
0.9405 High Similarity NPC5319
0.9349 High Similarity NPC218161
0.9349 High Similarity NPC469344
0.9349 High Similarity NPC280642
0.9349 High Similarity NPC164704
0.9349 High Similarity NPC470712
0.9349 High Similarity NPC188815
0.9349 High Similarity NPC92815
0.9349 High Similarity NPC96605
0.9349 High Similarity NPC76047
0.9294 High Similarity NPC470714
0.9294 High Similarity NPC470716
0.9294 High Similarity NPC470715
0.9286 High Similarity NPC64425
0.924 High Similarity NPC168789
0.9235 High Similarity NPC209550
0.9235 High Similarity NPC175429
0.9235 High Similarity NPC277532
0.9235 High Similarity NPC138990
0.9205 High Similarity NPC282636
0.9205 High Similarity NPC30011
0.9205 High Similarity NPC72554
0.9205 High Similarity NPC97817
0.9205 High Similarity NPC294863
0.92 High Similarity NPC106700
0.9172 High Similarity NPC11432
0.9172 High Similarity NPC221342
0.9172 High Similarity NPC142142
0.9172 High Similarity NPC476470
0.9172 High Similarity NPC12013
0.9172 High Similarity NPC32641
0.9172 High Similarity NPC203145
0.9172 High Similarity NPC473278
0.9172 High Similarity NPC256188
0.9172 High Similarity NPC260504
0.9172 High Similarity NPC477613
0.9172 High Similarity NPC186816
0.9172 High Similarity NPC189564
0.9172 High Similarity NPC89809
0.9167 High Similarity NPC66087
0.9167 High Similarity NPC278419
0.9167 High Similarity NPC179198
0.9167 High Similarity NPC124155
0.9167 High Similarity NPC257566
0.9157 High Similarity NPC264302
0.9148 High Similarity NPC221140
0.9148 High Similarity NPC229817
0.9148 High Similarity NPC475352
0.9148 High Similarity NPC474093
0.9148 High Similarity NPC473686
0.9148 High Similarity NPC475220
0.9148 High Similarity NPC104910
0.9143 High Similarity NPC162394
0.9143 High Similarity NPC156785
0.9143 High Similarity NPC241781
0.9112 High Similarity NPC287889
0.9112 High Similarity NPC292929
0.9112 High Similarity NPC205824
0.9112 High Similarity NPC139060
0.9112 High Similarity NPC19240
0.9112 High Similarity NPC289667
0.9112 High Similarity NPC129264
0.9112 High Similarity NPC135358
0.9112 High Similarity NPC76831
0.9112 High Similarity NPC85751
0.9107 High Similarity NPC298171
0.9107 High Similarity NPC131745
0.9107 High Similarity NPC44947
0.9107 High Similarity NPC259834
0.9107 High Similarity NPC240306
0.9096 High Similarity NPC475179
0.9091 High Similarity NPC470717
0.9091 High Similarity NPC223860
0.9091 High Similarity NPC249560
0.9091 High Similarity NPC460984
0.9091 High Similarity NPC25946
0.9091 High Similarity NPC470720
0.9091 High Similarity NPC21359
0.9091 High Similarity NPC275977
0.9091 High Similarity NPC470713
0.9059 High Similarity NPC68592
0.9059 High Similarity NPC298666
0.9059 High Similarity NPC262222
0.9053 High Similarity NPC183672
0.9053 High Similarity NPC80068
0.9048 High Similarity NPC249281
0.9048 High Similarity NPC476215
0.9048 High Similarity NPC47923
0.9048 High Similarity NPC246943
0.9048 High Similarity NPC265885
0.9048 High Similarity NPC163242
0.9048 High Similarity NPC129217
0.9048 High Similarity NPC215710
0.9048 High Similarity NPC85707
0.9048 High Similarity NPC139320
0.9048 High Similarity NPC159579
0.9048 High Similarity NPC224530
0.9048 High Similarity NPC135846
0.9048 High Similarity NPC470125
0.9048 High Similarity NPC473438
0.9048 High Similarity NPC64305
0.9048 High Similarity NPC181465
0.9048 High Similarity NPC101636
0.9048 High Similarity NPC297987
0.9048 High Similarity NPC259957
0.9048 High Similarity NPC173582
0.9048 High Similarity NPC253788
0.9048 High Similarity NPC276377
0.9048 High Similarity NPC48093
0.9048 High Similarity NPC170052
0.9048 High Similarity NPC116458
0.9048 High Similarity NPC216496
0.904 High Similarity NPC295625
0.904 High Similarity NPC473554
0.904 High Similarity NPC33083
0.904 High Similarity NPC470719
0.904 High Similarity NPC87583
0.9034 High Similarity NPC470718
0.9034 High Similarity NPC135831
0.9034 High Similarity NPC473631
0.9034 High Similarity NPC132111
0.9034 High Similarity NPC297503
0.9034 High Similarity NPC97119
0.9034 High Similarity NPC475662
0.9034 High Similarity NPC293227
0.9034 High Similarity NPC473717
0.9029 High Similarity NPC179862
0.9023 High Similarity NPC89127
0.9023 High Similarity NPC473862
0.9023 High Similarity NPC471669
0.9016 High Similarity NPC470450
0.9012 High Similarity NPC287884
0.9012 High Similarity NPC8704
0.8994 High Similarity NPC244875
0.8994 High Similarity NPC475382
0.8994 High Similarity NPC472876
0.8994 High Similarity NPC27942
0.8994 High Similarity NPC190450
0.8988 High Similarity NPC136761
0.8988 High Similarity NPC153342
0.8988 High Similarity NPC471079
0.8988 High Similarity NPC304741
0.8988 High Similarity NPC187379
0.8988 High Similarity NPC470405
0.8983 High Similarity NPC318119
0.8971 High Similarity NPC173837
0.8971 High Similarity NPC477895
0.8966 High Similarity NPC63105
0.8966 High Similarity NPC294629
0.896 High Similarity NPC9002
0.896 High Similarity NPC288152
0.896 High Similarity NPC257011
0.896 High Similarity NPC137871
0.8941 High Similarity NPC473644
0.8941 High Similarity NPC121703
0.8941 High Similarity NPC311850
0.8941 High Similarity NPC63438
0.8939 High Similarity NPC473618
0.8935 High Similarity NPC477628
0.8935 High Similarity NPC210961
0.8935 High Similarity NPC472994
0.8935 High Similarity NPC270675
0.8935 High Similarity NPC477629
0.8935 High Similarity NPC303913
0.8935 High Similarity NPC282169
0.8935 High Similarity NPC195685
0.8929 High Similarity NPC111929
0.8929 High Similarity NPC473634
0.8929 High Similarity NPC123544
0.8929 High Similarity NPC104677
0.8929 High Similarity NPC22062
0.8929 High Similarity NPC41121
0.8929 High Similarity NPC320283
0.8929 High Similarity NPC472459
0.8929 High Similarity NPC138811
0.8927 High Similarity NPC321916
0.892 High Similarity NPC471030
0.8914 High Similarity NPC202908
0.8914 High Similarity NPC14187
0.8914 High Similarity NPC48984
0.8914 High Similarity NPC292019
0.8914 High Similarity NPC122467
0.8908 High Similarity NPC25724
0.8908 High Similarity NPC213052
0.8902 High Similarity NPC199079
0.8902 High Similarity NPC210808
0.8901 High Similarity NPC470197
0.8901 High Similarity NPC282474
0.8901 High Similarity NPC316274
0.8901 High Similarity NPC470194
0.8901 High Similarity NPC470195
0.8901 High Similarity NPC470193
0.8901 High Similarity NPC470198

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC75574 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
0.9405 High Similarity NPD7804 Clinical (unspecified phase)
0.8966 High Similarity NPD7808 Phase 3
0.8908 High Similarity NPD7251 Discontinued
0.8851 High Similarity NPD6797 Phase 2
0.8757 High Similarity NPD4381 Clinical (unspecified phase)
0.8757 High Similarity NPD7075 Discontinued
0.869 High Similarity NPD8455 Phase 2
0.8686 High Similarity NPD7472 Approved
0.8629 High Similarity NPD7054 Approved
0.8596 High Similarity NPD8312 Approved
0.8596 High Similarity NPD8313 Approved
0.858 High Similarity NPD7074 Phase 3
0.858 High Similarity NPD7096 Clinical (unspecified phase)
0.8571 High Similarity NPD7879 Clinical (unspecified phase)
0.8563 High Similarity NPD7852 Clinical (unspecified phase)
0.8539 High Similarity NPD4338 Clinical (unspecified phase)
0.8521 High Similarity NPD6801 Discontinued
0.8457 Intermediate Similarity NPD6166 Phase 2
0.8457 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8457 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8427 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8402 Intermediate Similarity NPD4380 Phase 2
0.8391 Intermediate Similarity NPD6959 Discontinued
0.838 Intermediate Similarity NPD6559 Discontinued
0.8372 Intermediate Similarity NPD7768 Phase 2
0.8246 Intermediate Similarity NPD7411 Suspended
0.8225 Intermediate Similarity NPD5403 Approved
0.8214 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8196 Intermediate Similarity NPD8151 Discontinued
0.8156 Intermediate Similarity NPD3818 Discontinued
0.815 Intermediate Similarity NPD7819 Suspended
0.8107 Intermediate Similarity NPD5401 Approved
0.8103 Intermediate Similarity NPD5402 Approved
0.8103 Intermediate Similarity NPD3817 Phase 2
0.8047 Intermediate Similarity NPD6799 Approved
0.8046 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8031 Intermediate Similarity NPD7435 Discontinued
0.8 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7977 Intermediate Similarity NPD6599 Discontinued
0.7968 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7955 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7929 Intermediate Similarity NPD7783 Phase 2
0.7929 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7912 Intermediate Similarity NPD5844 Phase 1
0.7901 Intermediate Similarity NPD7473 Discontinued
0.7886 Intermediate Similarity NPD1934 Approved
0.7879 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7879 Intermediate Similarity NPD7874 Approved
0.7846 Intermediate Similarity NPD7697 Approved
0.7846 Intermediate Similarity NPD7698 Approved
0.7846 Intermediate Similarity NPD7696 Phase 3
0.7833 Intermediate Similarity NPD3787 Discontinued
0.7833 Intermediate Similarity NPD6232 Discontinued
0.7809 Intermediate Similarity NPD3749 Approved
0.7806 Intermediate Similarity NPD7871 Phase 2
0.7806 Intermediate Similarity NPD7870 Phase 2
0.7806 Intermediate Similarity NPD8320 Phase 1
0.7806 Intermediate Similarity NPD8319 Approved
0.7798 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7798 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7784 Intermediate Similarity NPD6780 Approved
0.7784 Intermediate Similarity NPD6779 Approved
0.7784 Intermediate Similarity NPD6782 Approved
0.7784 Intermediate Similarity NPD6781 Approved
0.7784 Intermediate Similarity NPD6776 Approved
0.7784 Intermediate Similarity NPD6778 Approved
0.7784 Intermediate Similarity NPD6777 Approved
0.7778 Intermediate Similarity NPD7701 Phase 2
0.776 Intermediate Similarity NPD3751 Discontinued
0.7751 Intermediate Similarity NPD1549 Phase 2
0.7714 Intermediate Similarity NPD7458 Discontinued
0.768 Intermediate Similarity NPD7700 Phase 2
0.768 Intermediate Similarity NPD7699 Phase 2
0.7663 Intermediate Similarity NPD7228 Approved
0.7654 Intermediate Similarity NPD3882 Suspended
0.7644 Intermediate Similarity NPD1512 Approved
0.764 Intermediate Similarity NPD2801 Approved
0.7638 Intermediate Similarity NPD7584 Approved
0.7633 Intermediate Similarity NPD2796 Approved
0.7624 Intermediate Similarity NPD5494 Approved
0.7602 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7596 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7585 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.7574 Intermediate Similarity NPD7801 Approved
0.7574 Intermediate Similarity NPD1510 Phase 2
0.7558 Intermediate Similarity NPD3750 Approved
0.7529 Intermediate Similarity NPD1511 Approved
0.7526 Intermediate Similarity NPD6534 Approved
0.7526 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7526 Intermediate Similarity NPD6535 Approved
0.7487 Intermediate Similarity NPD8150 Discontinued
0.7486 Intermediate Similarity NPD7199 Phase 2
0.7473 Intermediate Similarity NPD919 Approved
0.7457 Intermediate Similarity NPD4628 Phase 3
0.7457 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7444 Intermediate Similarity NPD1465 Phase 2
0.7437 Intermediate Similarity NPD6823 Phase 2
0.7429 Intermediate Similarity NPD7390 Discontinued
0.7426 Intermediate Similarity NPD7585 Approved
0.7407 Intermediate Similarity NPD7240 Approved
0.7407 Intermediate Similarity NPD7685 Pre-registration
0.7401 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7401 Intermediate Similarity NPD920 Approved
0.7396 Intermediate Similarity NPD8434 Phase 2
0.7376 Intermediate Similarity NPD7583 Approved
0.7366 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7341 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7337 Intermediate Similarity NPD1240 Approved
0.7321 Intermediate Similarity NPD6798 Discontinued
0.7321 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7299 Intermediate Similarity NPD1243 Approved
0.7293 Intermediate Similarity NPD37 Approved
0.7288 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD2534 Approved
0.7288 Intermediate Similarity NPD2532 Approved
0.7288 Intermediate Similarity NPD2533 Approved
0.7283 Intermediate Similarity NPD6234 Discontinued
0.7273 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7268 Intermediate Similarity NPD4965 Approved
0.7268 Intermediate Similarity NPD4967 Phase 2
0.7268 Intermediate Similarity NPD4966 Approved
0.7267 Intermediate Similarity NPD3748 Approved
0.7263 Intermediate Similarity NPD5953 Discontinued
0.7263 Intermediate Similarity NPD1653 Approved
0.7251 Intermediate Similarity NPD1607 Approved
0.7249 Intermediate Similarity NPD7286 Phase 2
0.7225 Intermediate Similarity NPD1551 Phase 2
0.7225 Intermediate Similarity NPD2935 Discontinued
0.7222 Intermediate Similarity NPD3226 Approved
0.7222 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7219 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD1247 Approved
0.72 Intermediate Similarity NPD2800 Approved
0.7193 Intermediate Similarity NPD5124 Phase 1
0.7193 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD6355 Discontinued
0.7188 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD6233 Phase 2
0.7172 Intermediate Similarity NPD4363 Phase 3
0.7172 Intermediate Similarity NPD4360 Phase 2
0.7168 Intermediate Similarity NPD2799 Discontinued
0.7135 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7129 Intermediate Similarity NPD7930 Approved
0.7128 Intermediate Similarity NPD3926 Phase 2
0.7121 Intermediate Similarity NPD6213 Phase 3
0.7121 Intermediate Similarity NPD6212 Phase 3
0.7121 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7118 Intermediate Similarity NPD2313 Discontinued
0.711 Intermediate Similarity NPD7097 Phase 1
0.7101 Intermediate Similarity NPD4908 Phase 1
0.7086 Intermediate Similarity NPD7266 Discontinued
0.7074 Intermediate Similarity NPD7229 Phase 3
0.7069 Intermediate Similarity NPD7033 Discontinued
0.7062 Intermediate Similarity NPD7003 Approved
0.7059 Intermediate Similarity NPD7680 Approved
0.7052 Intermediate Similarity NPD6651 Approved
0.7049 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD5406 Approved
0.7029 Intermediate Similarity NPD5405 Approved
0.7029 Intermediate Similarity NPD5408 Approved
0.7029 Intermediate Similarity NPD5404 Approved
0.7022 Intermediate Similarity NPD6190 Approved
0.7 Intermediate Similarity NPD6832 Phase 2
0.6994 Remote Similarity NPD1933 Approved
0.699 Remote Similarity NPD7211 Clinical (unspecified phase)
0.6989 Remote Similarity NPD2344 Approved
0.6989 Remote Similarity NPD2346 Discontinued
0.697 Remote Similarity NPD4287 Approved
0.6966 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6946 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6936 Remote Similarity NPD4060 Phase 1
0.6927 Remote Similarity NPD7177 Discontinued
0.6927 Remote Similarity NPD8058 Clinical (unspecified phase)
0.6927 Remote Similarity NPD8059 Phase 3
0.6927 Remote Similarity NPD7799 Discontinued
0.6927 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6919 Remote Similarity NPD3268 Approved
0.691 Remote Similarity NPD1652 Phase 2
0.6895 Remote Similarity NPD5711 Approved
0.6895 Remote Similarity NPD5710 Approved
0.6882 Remote Similarity NPD2798 Approved
0.6866 Remote Similarity NPD5619 Clinical (unspecified phase)
0.6863 Remote Similarity NPD8285 Discontinued
0.6842 Remote Similarity NPD8127 Discontinued
0.6839 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6839 Remote Similarity NPD1613 Approved
0.6836 Remote Similarity NPD6099 Approved
0.6836 Remote Similarity NPD6100 Approved
0.6833 Remote Similarity NPD8067 Phase 3
0.6833 Remote Similarity NPD2309 Approved
0.6829 Remote Similarity NPD7501 Clinical (unspecified phase)
0.6824 Remote Similarity NPD2797 Approved
0.6824 Remote Similarity NPD1203 Approved
0.6816 Remote Similarity NPD6674 Discontinued
0.6813 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6798 Remote Similarity NPD4361 Phase 2
0.6798 Remote Similarity NPD4362 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   70690358
ChEMBL   CHEMBL2047328
ZINC  

Physicochemical Properties

Molecular Weight:  946.22
ALogP:  -7.1054
MLogP:  4.1
XLogP:  1.556
# Rotatable Bonds:  25
Polar Surface Area:  344.42
# H-Bond Aceptor:  14
# H-Bond Donor:  10
# Rings:  8
# Heavy Atoms:  68

Download Data

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