Natural Product: NPC162394

Natural Product ID:  NPC162394
Common Name:   Camelliquercetiside D
IUPAC Name:   [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Synonyms:   Camelliquercetiside D
Molecular Formula:   C36H36O18
Standard InCHIKey:  IJYHCBQZOMHTFY-WAUDLAJOSA-N
Standard InCHI:  InChI=1S/C36H36O18/c1-14-26(43)29(46)31(48)35(50-14)49-13-23-27(44)30(47)34(53-24(42)9-4-15-2-6-17(37)7-3-15)36(52-23)54-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+/t14-,23+,26-,27+,29+,30-,31+,34+,35+,36-/m0/s1
Canonical SMILES:  O=C(O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)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
NPO8258 Camellia sinensis Species Theaceae Eukaryota Leaves PMID[22377672]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1 Others Radical scavenging activity IC50 = 29200 nM 25993496
NPT2 Others Unspecified IC50 = 41500 nM 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 NPC162394 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 NPC241781
1.0 High Similarity NPC156785
0.994 High Similarity NPC460984
0.994 High Similarity NPC25946
0.994 High Similarity NPC470713
0.994 High Similarity NPC470720
0.994 High Similarity NPC249560
0.994 High Similarity NPC470717
0.994 High Similarity NPC223860
0.994 High Similarity NPC21359
0.994 High Similarity NPC275977
0.9882 High Similarity NPC295625
0.9882 High Similarity NPC33083
0.9882 High Similarity NPC473554
0.9882 High Similarity NPC470719
0.9881 High Similarity NPC470718
0.9824 High Similarity NPC97817
0.9824 High Similarity NPC30011
0.9824 High Similarity NPC72554
0.9765 High Similarity NPC474093
0.9765 High Similarity NPC104910
0.976 High Similarity NPC473862
0.976 High Similarity NPC89127
0.976 High Similarity NPC471669
0.9708 High Similarity NPC475179
0.9702 High Similarity NPC477895
0.9702 High Similarity NPC253521
0.9702 High Similarity NPC293626
0.9702 High Similarity NPC196127
0.9702 High Similarity NPC35167
0.9702 High Similarity NPC217387
0.9702 High Similarity NPC139571
0.9702 High Similarity NPC113836
0.9702 High Similarity NPC173837
0.9702 High Similarity NPC258044
0.9702 High Similarity NPC37668
0.9702 High Similarity NPC217520
0.9702 High Similarity NPC267680
0.9701 High Similarity NPC223426
0.9701 High Similarity NPC81042
0.9701 High Similarity NPC214621
0.9701 High Similarity NPC34267
0.9647 High Similarity NPC135831
0.9647 High Similarity NPC297503
0.9647 High Similarity NPC97119
0.9643 High Similarity NPC14187
0.9643 High Similarity NPC61904
0.9643 High Similarity NPC292019
0.9643 High Similarity NPC202908
0.9643 High Similarity NPC122467
0.9643 High Similarity NPC144097
0.9591 High Similarity NPC470451
0.9591 High Similarity NPC470416
0.9591 High Similarity NPC470455
0.9586 High Similarity NPC89052
0.9586 High Similarity NPC251417
0.9583 High Similarity NPC476472
0.9583 High Similarity NPC294815
0.9583 High Similarity NPC220173
0.9583 High Similarity NPC253685
0.9583 High Similarity NPC19108
0.9583 High Similarity NPC473327
0.9583 High Similarity NPC16194
0.9581 High Similarity NPC471748
0.9581 High Similarity NPC176740
0.9581 High Similarity NPC134532
0.9581 High Similarity NPC33054
0.9581 High Similarity NPC155877
0.9581 High Similarity NPC471725
0.9581 High Similarity NPC474522
0.9581 High Similarity NPC203259
0.9532 High Similarity NPC35924
0.9532 High Similarity NPC470447
0.9532 High Similarity NPC470445
0.9532 High Similarity NPC470446
0.9532 High Similarity NPC199172
0.9532 High Similarity NPC36138
0.9532 High Similarity NPC470449
0.9529 High Similarity NPC471030
0.9529 High Similarity NPC192539
0.9527 High Similarity NPC219043
0.9527 High Similarity NPC48984
0.9524 High Similarity NPC472993
0.9521 High Similarity NPC116864
0.9521 High Similarity NPC136042
0.9521 High Similarity NPC95866
0.9521 High Similarity NPC29958
0.9521 High Similarity NPC255157
0.9521 High Similarity NPC67105
0.9521 High Similarity NPC164704
0.9521 High Similarity NPC254855
0.9521 High Similarity NPC67326
0.9521 High Similarity NPC470712
0.9521 High Similarity NPC244776
0.9521 High Similarity NPC156869
0.9521 High Similarity NPC259896
0.948 High Similarity NPC64755
0.9474 High Similarity NPC469371
0.9471 High Similarity NPC120952
0.9464 High Similarity NPC47140
0.9464 High Similarity NPC190003
0.9464 High Similarity NPC175107
0.9464 High Similarity NPC153755
0.9464 High Similarity NPC470714
0.9464 High Similarity NPC67134
0.9464 High Similarity NPC26230
0.9464 High Similarity NPC470716
0.9464 High Similarity NPC470715
0.9464 High Similarity NPC60735
0.9461 High Similarity NPC227508
0.9415 High Similarity NPC470443
0.9415 High Similarity NPC126784
0.9415 High Similarity NPC110941
0.9415 High Similarity NPC241423
0.9415 High Similarity NPC473571
0.9415 High Similarity NPC473682
0.9415 High Similarity NPC470444
0.9412 High Similarity NPC470949
0.9412 High Similarity NPC296018
0.9412 High Similarity NPC154741
0.9412 High Similarity NPC65563
0.9412 High Similarity NPC231787
0.9408 High Similarity NPC88560
0.9408 High Similarity NPC172033
0.9408 High Similarity NPC4390
0.9408 High Similarity NPC175230
0.9405 High Similarity NPC285197
0.9405 High Similarity NPC206123
0.9405 High Similarity NPC155763
0.9405 High Similarity NPC235260
0.9405 High Similarity NPC20505
0.9401 High Similarity NPC84362
0.9401 High Similarity NPC52550
0.9401 High Similarity NPC223424
0.9401 High Similarity NPC317489
0.9401 High Similarity NPC275454
0.9401 High Similarity NPC127546
0.9401 High Similarity NPC173637
0.9357 High Similarity NPC476773
0.9353 High Similarity NPC294629
0.9353 High Similarity NPC198199
0.9349 High Similarity NPC11847
0.9349 High Similarity NPC221288
0.9349 High Similarity NPC180918
0.9349 High Similarity NPC101399
0.9349 High Similarity NPC217822
0.9345 High Similarity NPC52382
0.9345 High Similarity NPC120099
0.9345 High Similarity NPC223747
0.9345 High Similarity NPC270578
0.9345 High Similarity NPC219904
0.9345 High Similarity NPC86008
0.9345 High Similarity NPC203050
0.9345 High Similarity NPC138927
0.9345 High Similarity NPC225434
0.9345 High Similarity NPC209296
0.9345 High Similarity NPC195257
0.9341 High Similarity NPC281131
0.9341 High Similarity NPC118284
0.9341 High Similarity NPC277174
0.9341 High Similarity NPC73855
0.9341 High Similarity NPC328940
0.9341 High Similarity NPC274618
0.9341 High Similarity NPC56077
0.9341 High Similarity NPC135599
0.9341 High Similarity NPC210073
0.9341 High Similarity NPC276222
0.9341 High Similarity NPC64425
0.9341 High Similarity NPC308404
0.9341 High Similarity NPC88789
0.9341 High Similarity NPC145038
0.9341 High Similarity NPC253662
0.9341 High Similarity NPC179950
0.9341 High Similarity NPC8856
0.9341 High Similarity NPC115674
0.9341 High Similarity NPC113968
0.9306 High Similarity NPC473072
0.9298 High Similarity NPC8573
0.9298 High Similarity NPC472992
0.9298 High Similarity NPC169733
0.9298 High Similarity NPC472385
0.9298 High Similarity NPC198324
0.9298 High Similarity NPC472991
0.9294 High Similarity NPC25724
0.929 High Similarity NPC469344
0.929 High Similarity NPC175429
0.929 High Similarity NPC149011
0.929 High Similarity NPC92815
0.929 High Similarity NPC277532
0.929 High Similarity NPC138990
0.929 High Similarity NPC51326
0.929 High Similarity NPC96605
0.929 High Similarity NPC209550
0.929 High Similarity NPC280642
0.929 High Similarity NPC204937
0.929 High Similarity NPC218161
0.929 High Similarity NPC231194
0.929 High Similarity NPC188815
0.9286 High Similarity NPC160156
0.9286 High Similarity NPC92565

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC162394 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
0.9641 High Similarity NPD7251 Discontinued
0.9583 High Similarity NPD7808 Phase 3
0.9581 High Similarity NPD6797 Phase 2
0.9405 High Similarity NPD7472 Approved
0.9345 High Similarity NPD7054 Approved
0.924 High Similarity NPD4338 Clinical (unspecified phase)
0.9176 High Similarity NPD7074 Phase 3
0.9118 High Similarity NPD7804 Clinical (unspecified phase)
0.9053 High Similarity NPD6166 Phase 2
0.9053 High Similarity NPD6167 Clinical (unspecified phase)
0.9053 High Similarity NPD6168 Clinical (unspecified phase)
0.8902 High Similarity NPD7993 Clinical (unspecified phase)
0.8837 High Similarity NPD3818 Discontinued
0.881 High Similarity NPD4381 Clinical (unspecified phase)
0.869 High Similarity NPD3817 Phase 2
0.8639 High Similarity NPD4868 Clinical (unspecified phase)
0.8588 High Similarity NPD7075 Discontinued
0.8462 Intermediate Similarity NPD1934 Approved
0.8421 Intermediate Similarity NPD3882 Suspended
0.8415 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.8412 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8412 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8363 Intermediate Similarity NPD5402 Approved
0.8353 Intermediate Similarity NPD6801 Discontinued
0.8333 Intermediate Similarity NPD8313 Approved
0.8333 Intermediate Similarity NPD8312 Approved
0.8324 Intermediate Similarity NPD6559 Discontinued
0.8323 Intermediate Similarity NPD1512 Approved
0.8304 Intermediate Similarity NPD2801 Approved
0.8274 Intermediate Similarity NPD5403 Approved
0.8235 Intermediate Similarity NPD4380 Phase 2
0.8204 Intermediate Similarity NPD6799 Approved
0.8204 Intermediate Similarity NPD1511 Approved
0.8155 Intermediate Similarity NPD5401 Approved
0.8092 Intermediate Similarity NPD7819 Suspended
0.8081 Intermediate Similarity NPD7411 Suspended
0.8056 Intermediate Similarity NPD5844 Phase 1
0.8051 Intermediate Similarity NPD8151 Discontinued
0.8046 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8022 Intermediate Similarity NPD7685 Pre-registration
0.8012 Intermediate Similarity NPD1653 Approved
0.8011 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD3751 Discontinued
0.8 Intermediate Similarity NPD7228 Approved
0.7989 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7989 Intermediate Similarity NPD8455 Phase 2
0.7953 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7946 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7944 Intermediate Similarity NPD7473 Discontinued
0.7941 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7933 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7921 Intermediate Similarity NPD6959 Discontinued
0.7919 Intermediate Similarity NPD6599 Discontinued
0.7887 Intermediate Similarity NPD7435 Discontinued
0.7886 Intermediate Similarity NPD1465 Phase 2
0.7877 Intermediate Similarity NPD3787 Discontinued
0.7877 Intermediate Similarity NPD6232 Discontinued
0.7865 Intermediate Similarity NPD5494 Approved
0.7853 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7844 Intermediate Similarity NPD7266 Discontinued
0.7836 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7821 Intermediate Similarity NPD7199 Phase 2
0.7798 Intermediate Similarity NPD1549 Phase 2
0.7797 Intermediate Similarity NPD7768 Phase 2
0.7765 Intermediate Similarity NPD6190 Approved
0.7739 Intermediate Similarity NPD7874 Approved
0.7739 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7738 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7738 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7709 Intermediate Similarity NPD919 Approved
0.7704 Intermediate Similarity NPD7697 Approved
0.7704 Intermediate Similarity NPD7698 Approved
0.7704 Intermediate Similarity NPD7696 Phase 3
0.77 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.77 Intermediate Similarity NPD7783 Phase 2
0.7679 Intermediate Similarity NPD2796 Approved
0.7665 Intermediate Similarity NPD8320 Phase 1
0.7665 Intermediate Similarity NPD7870 Phase 2
0.7665 Intermediate Similarity NPD8319 Approved
0.7665 Intermediate Similarity NPD7871 Phase 2
0.7641 Intermediate Similarity NPD6781 Approved
0.7641 Intermediate Similarity NPD6782 Approved
0.7641 Intermediate Similarity NPD6778 Approved
0.7641 Intermediate Similarity NPD6779 Approved
0.7641 Intermediate Similarity NPD6776 Approved
0.7641 Intermediate Similarity NPD6777 Approved
0.7641 Intermediate Similarity NPD6780 Approved
0.7638 Intermediate Similarity NPD7701 Phase 2
0.7634 Intermediate Similarity NPD7240 Approved
0.7619 Intermediate Similarity NPD1510 Phase 2
0.7611 Intermediate Similarity NPD6234 Discontinued
0.7602 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7572 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7556 Intermediate Similarity NPD3749 Approved
0.7538 Intermediate Similarity NPD7700 Phase 2
0.7538 Intermediate Similarity NPD7699 Phase 2
0.7528 Intermediate Similarity NPD37 Approved
0.7526 Intermediate Similarity NPD8150 Discontinued
0.75 Intermediate Similarity NPD3750 Approved
0.75 Intermediate Similarity NPD4966 Approved
0.75 Intermediate Similarity NPD4965 Approved
0.75 Intermediate Similarity NPD4967 Phase 2
0.75 Intermediate Similarity NPD7584 Approved
0.7485 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7452 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.7446 Intermediate Similarity NPD3926 Phase 2
0.7442 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.744 Intermediate Similarity NPD1933 Approved
0.744 Intermediate Similarity NPD230 Phase 1
0.7438 Intermediate Similarity NPD7801 Approved
0.7435 Intermediate Similarity NPD8434 Phase 2
0.7432 Intermediate Similarity NPD1247 Approved
0.7405 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7399 Intermediate Similarity NPD4628 Phase 3
0.7385 Intermediate Similarity NPD6534 Approved
0.7385 Intermediate Similarity NPD6535 Approved
0.7381 Intermediate Similarity NPD1240 Approved
0.7381 Intermediate Similarity NPD1613 Approved
0.7381 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD1551 Phase 2
0.7365 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD7458 Discontinued
0.735 Intermediate Similarity NPD7680 Approved
0.73 Intermediate Similarity NPD6823 Phase 2
0.7294 Intermediate Similarity NPD1607 Approved
0.7291 Intermediate Similarity NPD7585 Approved
0.7278 Intermediate Similarity NPD943 Approved
0.7267 Intermediate Similarity NPD2935 Discontinued
0.7262 Intermediate Similarity NPD6798 Discontinued
0.7241 Intermediate Similarity NPD7583 Approved
0.7236 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7235 Intermediate Similarity NPD447 Suspended
0.7232 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7219 Intermediate Similarity NPD6233 Phase 2
0.7209 Intermediate Similarity NPD3748 Approved
0.7167 Intermediate Similarity NPD3226 Approved
0.7151 Intermediate Similarity NPD920 Approved
0.7143 Intermediate Similarity NPD6832 Phase 2
0.7143 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7136 Intermediate Similarity NPD5619 Clinical (unspecified phase)
0.7135 Intermediate Similarity NPD2533 Approved
0.7135 Intermediate Similarity NPD2534 Approved
0.7135 Intermediate Similarity NPD2532 Approved
0.712 Intermediate Similarity NPD5953 Discontinued
0.711 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD7286 Phase 2
0.7101 Intermediate Similarity NPD3027 Phase 3
0.7083 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7072 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD8127 Discontinued
0.7045 Intermediate Similarity NPD1243 Approved
0.7039 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD6355 Discontinued
0.703 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7022 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD7033 Discontinued
0.7006 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.6985 Remote Similarity NPD6212 Phase 3
0.6985 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6985 Remote Similarity NPD6213 Phase 3
0.6983 Remote Similarity NPD7390 Discontinued
0.6973 Remote Similarity NPD5353 Approved
0.6964 Remote Similarity NPD1203 Approved
0.6959 Remote Similarity NPD2313 Discontinued
0.6959 Remote Similarity NPD7549 Discontinued
0.6957 Remote Similarity NPD6844 Discontinued
0.6949 Remote Similarity NPD6674 Discontinued
0.6949 Remote Similarity NPD1652 Phase 2
0.6941 Remote Similarity NPD4908 Phase 1
0.6936 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6932 Remote Similarity NPD2346 Discontinued
0.6919 Remote Similarity NPD7930 Approved
0.6914 Remote Similarity NPD2799 Discontinued
0.691 Remote Similarity NPD8166 Discontinued
0.6907 Remote Similarity NPD7039 Approved
0.6907 Remote Similarity NPD7038 Approved
0.6875 Remote Similarity NPD6100 Approved
0.6875 Remote Similarity NPD6099 Approved
0.6875 Remote Similarity NPD7799 Discontinued
0.6872 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6866 Remote Similarity NPD4363 Phase 3
0.6866 Remote Similarity NPD4360 Phase 2
0.686 Remote Similarity NPD7211 Clinical (unspecified phase)
0.686 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6857 Remote Similarity NPD7097 Phase 1
0.6854 Remote Similarity NPD2800 Approved
0.6842 Remote Similarity NPD7229 Phase 3
0.6839 Remote Similarity NPD5124 Phase 1
0.6839 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6836 Remote Similarity NPD2344 Approved
0.6826 Remote Similarity NPD1091 Approved
0.6824 Remote Similarity NPD2798 Approved
0.6814 Remote Similarity NPD8285 Discontinued
0.6811 Remote Similarity NPD6386 Approved
0.6811 Remote Similarity NPD6385 Approved
0.6811 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6806 Remote Similarity NPD5242 Approved
0.6804 Remote Similarity NPD8058 Clinical (unspecified phase)
0.6804 Remote Similarity NPD8059 Phase 3
0.6802 Remote Similarity NPD7090 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   57384062
ChEMBL   CHEMBL1957049
ZINC  

Physicochemical Properties

Molecular Weight:  756.19
ALogP:  -5.869
MLogP:  3.44
XLogP:  1.089
# Rotatable Bonds:  21
Polar Surface Area:  291.82
# H-Bond Aceptor:  12
# H-Bond Donor:  10
# Rings:  6
# Heavy Atoms:  54

Download Data

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