Natural Product: NPC87403

Natural Product ID:  NPC87403
Common Name:   6'-O-(1-Hydroxy-4-Oxo-Cyclohexanacetyl)Acteoside
IUPAC Name:   [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[2-(1-hydroxy-4-oxocyclohexyl)acetyl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms:  
Molecular Formula:   C37H46O18
Standard InCHIKey:  PMMYCTDNPFFVSX-JUQAZGJBSA-N
Standard InCHI:  InChI=1S/C37H46O18/c1-18-29(45)30(46)31(47)36(52-18)55-34-32(48)35(50-13-10-20-3-6-23(40)25(42)15-20)53-26(17-51-28(44)16-37(49)11-8-21(38)9-12-37)33(34)54-27(43)7-4-19-2-5-22(39)24(41)14-19/h2-7,14-15,18,26,29-36,39-42,45-49H,8-13,16-17H2,1H3/b7-4+/t18-,26+,29-,30+,31+,32+,33+,34+,35+,36-/m0/s1
Canonical SMILES:  O=C1CCC(CC1)(O)CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)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
NPO28152 Jacaranda caucana Species Bignoniaceae Eukaryota PMID[19361168]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ratio = 0.079 9157192
NPT2 Others Unspecified EC50 = 1270 nM 3210015

  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 NPC87403 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 NPC106818
0.9388 High Similarity NPC28776
0.9388 High Similarity NPC473138
0.9178 High Similarity NPC476380
0.9178 High Similarity NPC112
0.9178 High Similarity NPC119537
0.9178 High Similarity NPC264632
0.9178 High Similarity NPC476384
0.9178 High Similarity NPC96795
0.9178 High Similarity NPC476378
0.9178 High Similarity NPC76406
0.9178 High Similarity NPC205864
0.9178 High Similarity NPC269141
0.9178 High Similarity NPC247032
0.9178 High Similarity NPC476375
0.9178 High Similarity NPC476381
0.9178 High Similarity NPC298257
0.9178 High Similarity NPC476397
0.9178 High Similarity NPC175214
0.9172 High Similarity NPC47471
0.9172 High Similarity NPC476377
0.9122 High Similarity NPC229505
0.9116 High Similarity NPC196063
0.9116 High Similarity NPC64195
0.9116 High Similarity NPC296954
0.9116 High Similarity NPC141455
0.9116 High Similarity NPC300894
0.9103 High Similarity NPC473799
0.9103 High Similarity NPC475530
0.9103 High Similarity NPC471873
0.9085 High Similarity NPC131532
0.9048 High Similarity NPC105005
0.9041 High Similarity NPC134405
0.9041 High Similarity NPC476385
0.9038 High Similarity NPC471869
0.9034 High Similarity NPC89105
0.9034 High Similarity NPC472350
0.9034 High Similarity NPC68092
0.9034 High Similarity NPC476383
0.9034 High Similarity NPC197316
0.9034 High Similarity NPC81515
0.9034 High Similarity NPC64141
0.9034 High Similarity NPC205195
0.898 High Similarity NPC265648
0.898 High Similarity NPC222433
0.8966 High Similarity NPC260425
0.8954 High Similarity NPC471874
0.894 High Similarity NPC478242
0.8874 High Similarity NPC23677
0.8851 High Similarity NPC469623
0.8851 High Similarity NPC148080
0.8836 High Similarity NPC78363
0.8836 High Similarity NPC476376
0.882 High Similarity NPC471870
0.8816 High Similarity NPC473427
0.8816 High Similarity NPC471062
0.8816 High Similarity NPC470933
0.8816 High Similarity NPC476386
0.8816 High Similarity NPC259347
0.8816 High Similarity NPC94871
0.8816 High Similarity NPC306890
0.8816 High Similarity NPC476398
0.8792 High Similarity NPC40305
0.8776 High Similarity NPC220942
0.8776 High Similarity NPC171134
0.8776 High Similarity NPC321638
0.8776 High Similarity NPC328273
0.8776 High Similarity NPC321184
0.8759 High Similarity NPC886
0.8759 High Similarity NPC34293
0.8759 High Similarity NPC287597
0.8758 High Similarity NPC188393
0.8758 High Similarity NPC470934
0.8758 High Similarity NPC257970
0.8758 High Similarity NPC470927
0.8758 High Similarity NPC128403
0.8742 High Similarity NPC246024
0.8734 High Similarity NPC44507
0.8699 High Similarity NPC103398
0.8699 High Similarity NPC263829
0.8699 High Similarity NPC180171
0.8699 High Similarity NPC158325
0.8699 High Similarity NPC123988
0.8688 High Similarity NPC227297
0.8684 High Similarity NPC232992
0.8684 High Similarity NPC322660
0.8675 High Similarity NPC100998
0.8675 High Similarity NPC252292
0.8675 High Similarity NPC34587
0.8675 High Similarity NPC34927
0.8675 High Similarity NPC476382
0.8671 High Similarity NPC469654
0.8659 High Similarity NPC471871
0.8639 High Similarity NPC470572
0.8636 High Similarity NPC12006
0.8636 High Similarity NPC69367
0.863 High Similarity NPC106406
0.8627 High Similarity NPC192568
0.8627 High Similarity NPC471076
0.8621 High Similarity NPC473285
0.8608 High Similarity NPC238419
0.8608 High Similarity NPC223335
0.8608 High Similarity NPC40920
0.8608 High Similarity NPC172419
0.8608 High Similarity NPC226759
0.86 High Similarity NPC296643
0.859 High Similarity NPC61152
0.859 High Similarity NPC16024
0.859 High Similarity NPC3746
0.859 High Similarity NPC205037
0.859 High Similarity NPC44260
0.8589 High Similarity NPC197708
0.8589 High Similarity NPC658
0.8581 High Similarity NPC310252
0.8581 High Similarity NPC140151
0.8581 High Similarity NPC302583
0.8581 High Similarity NPC100558
0.8581 High Similarity NPC84789
0.8571 High Similarity NPC476870
0.8553 High Similarity NPC104222
0.8553 High Similarity NPC141331
0.8553 High Similarity NPC318826
0.8553 High Similarity NPC210501
0.8553 High Similarity NPC114791
0.8552 High Similarity NPC46137
0.8552 High Similarity NPC235294
0.8544 High Similarity NPC247629
0.8544 High Similarity NPC239019
0.8544 High Similarity NPC471405
0.8543 High Similarity NPC43158
0.8543 High Similarity NPC277315
0.8543 High Similarity NPC472016
0.8543 High Similarity NPC192831
0.8543 High Similarity NPC258469
0.8535 High Similarity NPC160882
0.8516 High Similarity NPC476871
0.8512 High Similarity NPC469371
0.8506 High Similarity NPC261122
0.8506 High Similarity NPC28651
0.8506 High Similarity NPC116229
0.8506 High Similarity NPC3460
0.8506 High Similarity NPC210611
0.8506 High Similarity NPC199311
0.8506 High Similarity NPC201148
0.8506 High Similarity NPC80732
0.8506 High Similarity NPC192763
0.8506 High Similarity NPC215095
0.8506 High Similarity NPC300262
0.8503 High Similarity NPC471883
0.8497 Intermediate Similarity NPC473867
0.8497 Intermediate Similarity NPC476865
0.8491 Intermediate Similarity NPC133984
0.8491 Intermediate Similarity NPC471878
0.8491 Intermediate Similarity NPC187205
0.8487 Intermediate Similarity NPC476867
0.8487 Intermediate Similarity NPC183824
0.8485 Intermediate Similarity NPC102851
0.8485 Intermediate Similarity NPC5786
0.8481 Intermediate Similarity NPC10205
0.8477 Intermediate Similarity NPC140502
0.8477 Intermediate Similarity NPC13818
0.8477 Intermediate Similarity NPC477335
0.8477 Intermediate Similarity NPC224389
0.8477 Intermediate Similarity NPC206095
0.8477 Intermediate Similarity NPC35702
0.8477 Intermediate Similarity NPC297517
0.8477 Intermediate Similarity NPC471027
0.8471 Intermediate Similarity NPC157898
0.8467 Intermediate Similarity NPC179505
0.8467 Intermediate Similarity NPC156709
0.8462 Intermediate Similarity NPC477334
0.8462 Intermediate Similarity NPC156785
0.8462 Intermediate Similarity NPC143480
0.8462 Intermediate Similarity NPC125823
0.8462 Intermediate Similarity NPC162394
0.8462 Intermediate Similarity NPC85192
0.8462 Intermediate Similarity NPC35924
0.8462 Intermediate Similarity NPC199172
0.8462 Intermediate Similarity NPC7145
0.8462 Intermediate Similarity NPC241781
0.8457 Intermediate Similarity NPC109990
0.8452 Intermediate Similarity NPC92117
0.8438 Intermediate Similarity NPC469384
0.8435 Intermediate Similarity NPC254398
0.8434 Intermediate Similarity NPC175230
0.8434 Intermediate Similarity NPC172033
0.8434 Intermediate Similarity NPC88560
0.8431 Intermediate Similarity NPC476864
0.8431 Intermediate Similarity NPC287615
0.8431 Intermediate Similarity NPC216819
0.8431 Intermediate Similarity NPC476866
0.8431 Intermediate Similarity NPC262182
0.8431 Intermediate Similarity NPC83743
0.8431 Intermediate Similarity NPC476868
0.8431 Intermediate Similarity NPC477333
0.8431 Intermediate Similarity NPC476869
0.8425 Intermediate Similarity NPC225384
0.8425 Intermediate Similarity NPC476407
0.8425 Intermediate Similarity NPC246869
0.8425 Intermediate Similarity NPC138777

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC87403 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
0.9034 High Similarity NPD7266 Discontinued
0.8421 Intermediate Similarity NPD6190 Approved
0.8313 Intermediate Similarity NPD7472 Approved
0.8253 Intermediate Similarity NPD7054 Approved
0.8214 Intermediate Similarity NPD7251 Discontinued
0.8204 Intermediate Similarity NPD7074 Phase 3
0.8166 Intermediate Similarity NPD7808 Phase 3
0.8155 Intermediate Similarity NPD6797 Phase 2
0.8107 Intermediate Similarity NPD7685 Pre-registration
0.8084 Intermediate Similarity NPD7228 Approved
0.8012 Intermediate Similarity NPD8313 Approved
0.8012 Intermediate Similarity NPD8312 Approved
0.7953 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7919 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7885 Intermediate Similarity NPD8166 Discontinued
0.787 Intermediate Similarity NPD3818 Discontinued
0.7853 Intermediate Similarity NPD8455 Phase 2
0.7836 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7797 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7784 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7758 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7751 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7751 Intermediate Similarity NPD6166 Phase 2
0.7751 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7719 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7711 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7688 Intermediate Similarity NPD7240 Approved
0.7665 Intermediate Similarity NPD6234 Discontinued
0.7625 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD37 Approved
0.7546 Intermediate Similarity NPD1653 Approved
0.7545 Intermediate Similarity NPD4967 Phase 2
0.7545 Intermediate Similarity NPD4965 Approved
0.7545 Intermediate Similarity NPD4966 Approved
0.7486 Intermediate Similarity NPD6559 Discontinued
0.7484 Intermediate Similarity NPD230 Phase 1
0.7472 Intermediate Similarity NPD8150 Discontinued
0.747 Intermediate Similarity NPD1934 Approved
0.7457 Intermediate Similarity NPD3751 Discontinued
0.7433 Intermediate Similarity NPD8319 Approved
0.7433 Intermediate Similarity NPD8320 Phase 1
0.7425 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD7700 Phase 2
0.7391 Intermediate Similarity NPD7699 Phase 2
0.7378 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD8151 Discontinued
0.7349 Intermediate Similarity NPD4380 Phase 2
0.7326 Intermediate Similarity NPD3787 Discontinued
0.7321 Intermediate Similarity NPD2801 Approved
0.7294 Intermediate Similarity NPD7075 Discontinued
0.7287 Intermediate Similarity NPD7435 Discontinued
0.7287 Intermediate Similarity NPD7680 Approved
0.7278 Intermediate Similarity NPD3817 Phase 2
0.7278 Intermediate Similarity NPD5402 Approved
0.7258 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7235 Intermediate Similarity NPD3882 Suspended
0.7228 Intermediate Similarity NPD6534 Approved
0.7228 Intermediate Similarity NPD6535 Approved
0.72 Intermediate Similarity NPD7473 Discontinued
0.7197 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD7698 Approved
0.7196 Intermediate Similarity NPD7697 Approved
0.7196 Intermediate Similarity NPD7696 Phase 3
0.7179 Intermediate Similarity NPD3764 Approved
0.7171 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD7097 Phase 1
0.7168 Intermediate Similarity NPD7199 Phase 2
0.7168 Intermediate Similarity NPD8127 Discontinued
0.715 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.715 Intermediate Similarity NPD7874 Approved
0.7143 Intermediate Similarity NPD6823 Phase 2
0.7135 Intermediate Similarity NPD7701 Phase 2
0.7128 Intermediate Similarity NPD6778 Approved
0.7128 Intermediate Similarity NPD6780 Approved
0.7128 Intermediate Similarity NPD6776 Approved
0.7128 Intermediate Similarity NPD6782 Approved
0.7128 Intermediate Similarity NPD6777 Approved
0.7128 Intermediate Similarity NPD6781 Approved
0.7128 Intermediate Similarity NPD6779 Approved
0.7126 Intermediate Similarity NPD6232 Discontinued
0.7119 Intermediate Similarity NPD5844 Phase 1
0.7118 Intermediate Similarity NPD1465 Phase 2
0.7118 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7118 Intermediate Similarity NPD7819 Suspended
0.7117 Intermediate Similarity NPD4628 Phase 3
0.7115 Intermediate Similarity NPD3027 Phase 3
0.7113 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD7783 Phase 2
0.7091 Intermediate Similarity NPD1511 Approved
0.7089 Intermediate Similarity NPD943 Approved
0.7083 Intermediate Similarity NPD3455 Phase 2
0.7083 Intermediate Similarity NPD7458 Discontinued
0.7068 Intermediate Similarity NPD7871 Phase 2
0.7068 Intermediate Similarity NPD7870 Phase 2
0.7066 Intermediate Similarity NPD5403 Approved
0.7048 Intermediate Similarity NPD8389 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD6233 Phase 2
0.7012 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD5494 Approved
0.7006 Intermediate Similarity NPD1512 Approved
0.7 Intermediate Similarity NPD7411 Suspended
0.6995 Remote Similarity NPD8434 Phase 2
0.6989 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6989 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6989 Remote Similarity NPD6213 Phase 3
0.6989 Remote Similarity NPD6212 Phase 3
0.6981 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6981 Remote Similarity NPD1613 Approved
0.6977 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6975 Remote Similarity NPD2935 Discontinued
0.6959 Remote Similarity NPD6801 Discontinued
0.6951 Remote Similarity NPD6674 Discontinued
0.6949 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6946 Remote Similarity NPD5401 Approved
0.6939 Remote Similarity NPD7801 Approved
0.6937 Remote Similarity NPD1933 Approved
0.6936 Remote Similarity NPD7768 Phase 2
0.6887 Remote Similarity NPD9545 Approved
0.6886 Remote Similarity NPD6799 Approved
0.6885 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6883 Remote Similarity NPD9269 Phase 2
0.6875 Remote Similarity NPD6959 Discontinued
0.6872 Remote Similarity NPD7799 Discontinued
0.6871 Remote Similarity NPD9570 Approved
0.6855 Remote Similarity NPD6798 Discontinued
0.6852 Remote Similarity NPD4978 Clinical (unspecified phase)
0.6848 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6832 Remote Similarity NPD447 Suspended
0.681 Remote Similarity NPD7033 Discontinued
0.6802 Remote Similarity NPD6386 Approved
0.6802 Remote Similarity NPD6385 Approved
0.6798 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6792 Remote Similarity NPD7095 Approved
0.6788 Remote Similarity NPD1549 Phase 2
0.6784 Remote Similarity NPD3226 Approved
0.6772 Remote Similarity NPD9494 Approved
0.6768 Remote Similarity NPD5406 Approved
0.6768 Remote Similarity NPD5404 Approved
0.6768 Remote Similarity NPD5405 Approved
0.6768 Remote Similarity NPD5408 Approved
0.675 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6746 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6746 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6744 Remote Similarity NPD7028 Phase 2
0.674 Remote Similarity NPD8470 Clinical (unspecified phase)
0.673 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6728 Remote Similarity NPD6355 Discontinued
0.6727 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6727 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6721 Remote Similarity NPD7038 Approved
0.6721 Remote Similarity NPD8368 Discontinued
0.6721 Remote Similarity NPD7039 Approved
0.6711 Remote Similarity NPD5536 Phase 2
0.671 Remote Similarity NPD1091 Approved
0.6708 Remote Similarity NPD6663 Approved
0.6707 Remote Similarity NPD3750 Approved
0.6707 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6707 Remote Similarity NPD1510 Phase 2
0.6707 Remote Similarity NPD651 Clinical (unspecified phase)
0.6705 Remote Similarity NPD3749 Approved
0.6684 Remote Similarity NPD7211 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5736 Approved
0.6667 Remote Similarity NPD826 Approved
0.6667 Remote Similarity NPD825 Approved
0.665 Remote Similarity NPD7584 Approved
0.6649 Remote Similarity NPD8361 Approved
0.6649 Remote Similarity NPD8360 Approved
0.6647 Remote Similarity NPD6599 Discontinued
0.6647 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6646 Remote Similarity NPD1470 Approved
0.6627 Remote Similarity NPD2346 Discontinued
0.6625 Remote Similarity NPD6832 Phase 2
0.6623 Remote Similarity NPD9268 Approved
0.6622 Remote Similarity NPD3021 Approved
0.6622 Remote Similarity NPD3022 Approved
0.6613 Remote Similarity NPD8407 Phase 2
0.6608 Remote Similarity NPD6273 Approved
0.6607 Remote Similarity NPD4110 Phase 3
0.6607 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6606 Remote Similarity NPD2799 Discontinued
0.6605 Remote Similarity NPD4062 Phase 3
0.6604 Remote Similarity NPD5647 Approved
0.6603 Remote Similarity NPD3705 Approved
0.6591 Remote Similarity NPD5353 Approved
0.659 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6588 Remote Similarity NPD7390 Discontinued
0.6587 Remote Similarity NPD970 Clinical (unspecified phase)
0.6585 Remote Similarity NPD6653 Approved
0.6584 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6584 Remote Similarity NPD7930 Approved
0.6571 Remote Similarity NPD6844 Discontinued
0.657 Remote Similarity NPD5619 Clinical (unspecified phase)
0.6566 Remote Similarity NPD2796 Approved
0.6566 Remote Similarity NPD1551 Phase 2
0.6564 Remote Similarity NPD1240 Approved
0.6561 Remote Similarity NPD8435 Approved
0.6543 Remote Similarity NPD2313 Discontinued
0.6536 Remote Similarity NPD9493 Approved

Structure

External Identifiers

PubChem CID   44140015
ChEMBL   CHEMBL555032
ZINC  

Physicochemical Properties

Molecular Weight:  778.27
ALogP:  -4.322
MLogP:  3.55
XLogP:  0.26
# Rotatable Bonds:  25
Polar Surface Area:  288.66
# H-Bond Aceptor:  14
# H-Bond Donor:  9
# Rings:  5
# Heavy Atoms:  55

Download Data

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