Natural Product: NPC469398

Natural Product ID:  NPC469398
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C29H38O16
Standard InCHIKey:  XDSDFGIAGIOVGG-CELMXLHVSA-N
Standard InCHI:  InChI=1S/C29H38O16/c1-26-10-28(38)15-7-29(26,27(15,25(44-26)45-28)11-40-22(37)12-5-3-2-4-6-12)43-24-21(36)19(34)17(32)14(42-24)9-39-23-20(35)18(33)16(31)13(8-30)41-23/h2-6,13-21,23-25,30-36,38H,7-11H2,1H3/t13-,14-,15+,16-,17-,18+,19+,20-,21-,23+,24+,25-,26+,27+,28-,29-/m1/s1
Canonical SMILES:  OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@]34C[C@H]5[C@@]4(COC(=O)c4ccccc4)[C@@H]4O[C@@]3(C)C[C@]5(O4)O)[C@@H]([C@H]([C@@H]2O)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
NPO30226 Paeonia albiflora Species Paeoniaceae Eukaryota roots PMID[19691309]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT848 Cell Line N9 Homo sapiens Inhibition = 91.5 % 24582402
NPT848 Cell Line N9 Homo sapiens Inhibition = 70.5 % 16643031
NPT848 Cell Line N9 Homo sapiens Inhibition = 85.1 % PubChem BioAssay data set
NPT848 Cell Line N9 Homo sapiens Inhibition = 90.1 % PubChem BioAssay data set
NPT848 Cell Line N9 Homo sapiens IC50 > 100000 nM 15921415

  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 NPC469398 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
0.9792 High Similarity NPC469415
0.973 High Similarity NPC477623
0.9726 High Similarity NPC469422
0.9722 High Similarity NPC303429
0.9722 High Similarity NPC222102
0.9592 High Similarity NPC34066
0.932 High Similarity NPC469448
0.92 High Similarity NPC5115
0.9145 High Similarity NPC469399
0.9133 High Similarity NPC469477
0.9133 High Similarity NPC133430
0.8987 High Similarity NPC469459
0.8974 High Similarity NPC117943
0.8974 High Similarity NPC293568
0.8954 High Similarity NPC469417
0.8938 High Similarity NPC469421
0.8924 High Similarity NPC469420
0.8904 High Similarity NPC87448
0.8904 High Similarity NPC27377
0.8904 High Similarity NPC41481
0.8904 High Similarity NPC97947
0.8904 High Similarity NPC118080
0.8904 High Similarity NPC291599
0.8904 High Similarity NPC472576
0.8896 High Similarity NPC476784
0.8882 High Similarity NPC477617
0.8868 High Similarity NPC88176
0.8868 High Similarity NPC469458
0.8868 High Similarity NPC469396
0.8868 High Similarity NPC149002
0.8861 High Similarity NPC120012
0.8851 High Similarity NPC241951
0.8851 High Similarity NPC470152
0.8851 High Similarity NPC475759
0.8836 High Similarity NPC97667
0.8836 High Similarity NPC100913
0.8836 High Similarity NPC90614
0.8836 High Similarity NPC275592
0.8836 High Similarity NPC171207
0.8805 High Similarity NPC265600
0.8797 High Similarity NPC473468
0.8797 High Similarity NPC473557
0.8797 High Similarity NPC475567
0.8792 High Similarity NPC472572
0.8792 High Similarity NPC472575
0.8792 High Similarity NPC469349
0.8792 High Similarity NPC29704
0.8792 High Similarity NPC473088
0.8792 High Similarity NPC158663
0.8792 High Similarity NPC471104
0.8792 High Similarity NPC171525
0.8792 High Similarity NPC470159
0.8792 High Similarity NPC70403
0.8792 High Similarity NPC200471
0.8792 High Similarity NPC184817
0.8792 High Similarity NPC472568
0.8792 High Similarity NPC174982
0.8792 High Similarity NPC472571
0.8792 High Similarity NPC470157
0.8792 High Similarity NPC96903
0.8792 High Similarity NPC177940
0.8792 High Similarity NPC476973
0.8784 High Similarity NPC163087
0.8776 High Similarity NPC16912
0.8758 High Similarity NPC472658
0.8758 High Similarity NPC472657
0.8742 High Similarity NPC475198
0.8742 High Similarity NPC475531
0.8742 High Similarity NPC475175
0.8725 High Similarity NPC476974
0.8725 High Similarity NPC125106
0.8725 High Similarity NPC472569
0.8725 High Similarity NPC472570
0.8725 High Similarity NPC475122
0.8725 High Similarity NPC25768
0.8725 High Similarity NPC57628
0.8725 High Similarity NPC11685
0.8725 High Similarity NPC163719
0.8725 High Similarity NPC70716
0.8725 High Similarity NPC95265
0.8725 High Similarity NPC95810
0.8725 High Similarity NPC472573
0.8725 High Similarity NPC188865
0.8707 High Similarity NPC472547
0.8684 High Similarity NPC476173
0.8658 High Similarity NPC91703
0.865 High Similarity NPC148185
0.8636 High Similarity NPC471135
0.8634 High Similarity NPC477488
0.8634 High Similarity NPC477473
0.8634 High Similarity NPC477469
0.8634 High Similarity NPC477471
0.8634 High Similarity NPC477466
0.8618 High Similarity NPC92293
0.8618 High Similarity NPC301556
0.8618 High Similarity NPC476975
0.8618 High Similarity NPC266265
0.8618 High Similarity NPC471101
0.8618 High Similarity NPC270590
0.8614 High Similarity NPC195114
0.8609 High Similarity NPC469513
0.8609 High Similarity NPC478263
0.8609 High Similarity NPC474935
0.8606 High Similarity NPC469397
0.86 High Similarity NPC38696
0.8591 High Similarity NPC34012
0.859 High Similarity NPC322048
0.859 High Similarity NPC477735
0.859 High Similarity NPC318447
0.8581 High Similarity NPC469456
0.8571 High Similarity NPC102465
0.8571 High Similarity NPC39549
0.8562 High Similarity NPC473214
0.8562 High Similarity NPC17877
0.8562 High Similarity NPC477491
0.8562 High Similarity NPC195647
0.8562 High Similarity NPC291638
0.8562 High Similarity NPC470245
0.8562 High Similarity NPC66761
0.8562 High Similarity NPC472577
0.8554 High Similarity NPC80360
0.8553 High Similarity NPC295408
0.8553 High Similarity NPC150893
0.8553 High Similarity NPC281717
0.8553 High Similarity NPC329960
0.8543 High Similarity NPC472556
0.8543 High Similarity NPC478264
0.8535 High Similarity NPC319404
0.8535 High Similarity NPC477736
0.8526 High Similarity NPC326235
0.8526 High Similarity NPC475548
0.8526 High Similarity NPC290683
0.8526 High Similarity NPC475638
0.8526 High Similarity NPC323001
0.8506 High Similarity NPC470153
0.8503 High Similarity NPC472551
0.8503 High Similarity NPC472545
0.85 High Similarity NPC471493
0.8497 Intermediate Similarity NPC473215
0.8493 Intermediate Similarity NPC474608
0.8491 Intermediate Similarity NPC478124
0.8487 Intermediate Similarity NPC240115
0.8481 Intermediate Similarity NPC471138
0.8481 Intermediate Similarity NPC323356
0.8481 Intermediate Similarity NPC309991
0.8481 Intermediate Similarity NPC326328
0.8462 Intermediate Similarity NPC473632
0.8462 Intermediate Similarity NPC469730
0.8462 Intermediate Similarity NPC132599
0.8456 Intermediate Similarity NPC473613
0.8456 Intermediate Similarity NPC183270
0.8456 Intermediate Similarity NPC43241
0.8456 Intermediate Similarity NPC476094
0.8456 Intermediate Similarity NPC473112
0.8456 Intermediate Similarity NPC473758
0.8456 Intermediate Similarity NPC48017
0.8456 Intermediate Similarity NPC147880
0.8456 Intermediate Similarity NPC184747
0.8456 Intermediate Similarity NPC473060
0.8456 Intermediate Similarity NPC473109
0.8456 Intermediate Similarity NPC473081
0.8456 Intermediate Similarity NPC211137
0.8456 Intermediate Similarity NPC477904
0.8456 Intermediate Similarity NPC4341
0.8456 Intermediate Similarity NPC200592
0.8456 Intermediate Similarity NPC473085
0.8452 Intermediate Similarity NPC472548
0.8452 Intermediate Similarity NPC477905
0.8452 Intermediate Similarity NPC188217
0.8446 Intermediate Similarity NPC183122
0.8446 Intermediate Similarity NPC283375
0.8443 Intermediate Similarity NPC260300
0.8435 Intermediate Similarity NPC473216
0.8435 Intermediate Similarity NPC473399
0.8431 Intermediate Similarity NPC217918
0.8421 Intermediate Similarity NPC92867
0.8421 Intermediate Similarity NPC311825
0.8405 Intermediate Similarity NPC469419
0.84 Intermediate Similarity NPC224491
0.8389 Intermediate Similarity NPC214550
0.8389 Intermediate Similarity NPC475652
0.8389 Intermediate Similarity NPC210591
0.8387 Intermediate Similarity NPC471103
0.8385 Intermediate Similarity NPC477627
0.8366 Intermediate Similarity NPC20255
0.8366 Intermediate Similarity NPC473602
0.8355 Intermediate Similarity NPC34943
0.8344 Intermediate Similarity NPC472546
0.8344 Intermediate Similarity NPC475513
0.8344 Intermediate Similarity NPC472549
0.8344 Intermediate Similarity NPC473755
0.8344 Intermediate Similarity NPC473611
0.8323 Intermediate Similarity NPC469438
0.8323 Intermediate Similarity NPC478125
0.8323 Intermediate Similarity NPC66193
0.8323 Intermediate Similarity NPC91730
0.8312 Intermediate Similarity NPC473760
0.8301 Intermediate Similarity NPC125882
0.8291 Intermediate Similarity NPC106895
0.8289 Intermediate Similarity NPC191082

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469398 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
0.8193 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7917 Intermediate Similarity NPD7799 Discontinued
0.7803 Intermediate Similarity NPD8407 Phase 2
0.7733 Intermediate Similarity NPD8368 Discontinued
0.7616 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7228 Approved
0.75 Intermediate Similarity NPD7236 Approved
0.7429 Intermediate Similarity NPD7240 Approved
0.7416 Intermediate Similarity NPD8434 Phase 2
0.7378 Intermediate Similarity NPD7239 Suspended
0.736 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD8361 Approved
0.7333 Intermediate Similarity NPD8360 Approved
0.7333 Intermediate Similarity NPD8435 Approved
0.7278 Intermediate Similarity NPD4967 Phase 2
0.7278 Intermediate Similarity NPD4965 Approved
0.7278 Intermediate Similarity NPD4966 Approved
0.7247 Intermediate Similarity NPD8312 Approved
0.7247 Intermediate Similarity NPD8313 Approved
0.7222 Intermediate Similarity NPD8424 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD6234 Discontinued
0.7188 Intermediate Similarity NPD7266 Discontinued
0.7181 Intermediate Similarity NPD5125 Phase 3
0.7181 Intermediate Similarity NPD5126 Approved
0.716 Intermediate Similarity NPD8455 Phase 2
0.7158 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD37 Approved
0.7091 Intermediate Similarity NPD8389 Clinical (unspecified phase)
0.7078 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7074 Intermediate Similarity NPD8486 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD6559 Discontinued
0.7039 Intermediate Similarity NPD7685 Pre-registration
0.7022 Intermediate Similarity NPD7074 Phase 3
0.6977 Remote Similarity NPD7058 Phase 2
0.6977 Remote Similarity NPD7057 Phase 3
0.6951 Remote Similarity NPD4628 Phase 3
0.6936 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6927 Remote Similarity NPD8320 Phase 1
0.6927 Remote Similarity NPD7472 Approved
0.6927 Remote Similarity NPD8319 Approved
0.6923 Remote Similarity NPD7458 Discontinued
0.6915 Remote Similarity NPD8485 Approved
0.6914 Remote Similarity NPD8127 Discontinued
0.6892 Remote Similarity NPD2629 Approved
0.6878 Remote Similarity NPD7700 Phase 2
0.6878 Remote Similarity NPD7699 Phase 2
0.6872 Remote Similarity NPD7054 Approved
0.6872 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6872 Remote Similarity NPD5844 Phase 1
0.6851 Remote Similarity NPD7251 Discontinued
0.6849 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6848 Remote Similarity NPD8150 Discontinued
0.6835 Remote Similarity NPD7008 Discontinued
0.6824 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6818 Remote Similarity NPD7199 Phase 2
0.6816 Remote Similarity NPD3818 Discontinued
0.6813 Remote Similarity NPD7808 Phase 3
0.6809 Remote Similarity NPD6535 Approved
0.6809 Remote Similarity NPD6534 Approved
0.6796 Remote Similarity NPD6797 Phase 2
0.6788 Remote Similarity NPD7435 Discontinued
0.6768 Remote Similarity NPD8462 Phase 1
0.6754 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6747 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6747 Remote Similarity NPD8166 Discontinued
0.6746 Remote Similarity NPD6273 Approved
0.6733 Remote Similarity NPD4198 Discontinued
0.6726 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6721 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6711 Remote Similarity NPD7741 Discontinued
0.6707 Remote Similarity NPD6190 Approved
0.6706 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6701 Remote Similarity NPD7680 Approved
0.6701 Remote Similarity NPD7497 Discontinued
0.6689 Remote Similarity NPD969 Suspended
0.6688 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6687 Remote Similarity NPD3764 Approved
0.6686 Remote Similarity NPD4380 Phase 2
0.6686 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6686 Remote Similarity NPD7028 Phase 2
0.6684 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5494 Approved
0.6667 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7819 Suspended
0.6649 Remote Similarity NPD6823 Phase 2
0.6648 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6648 Remote Similarity NPD7075 Discontinued
0.6646 Remote Similarity NPD7961 Discontinued
0.6645 Remote Similarity NPD7516 Approved
0.6644 Remote Similarity NPD6686 Approved
0.6634 Remote Similarity NPD8404 Phase 2
0.6632 Remote Similarity NPD6777 Approved
0.6632 Remote Similarity NPD6779 Approved
0.6632 Remote Similarity NPD6778 Approved
0.6632 Remote Similarity NPD6780 Approved
0.6632 Remote Similarity NPD6776 Approved
0.6632 Remote Similarity NPD6782 Approved
0.6632 Remote Similarity NPD6781 Approved
0.6616 Remote Similarity NPD8151 Discontinued
0.6615 Remote Similarity NPD7696 Phase 3
0.6615 Remote Similarity NPD7698 Approved
0.6615 Remote Similarity NPD7697 Approved
0.6607 Remote Similarity NPD7274 Clinical (unspecified phase)
0.6603 Remote Similarity NPD7507 Approved
0.6599 Remote Similarity NPD2182 Approved
0.6599 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6588 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6587 Remote Similarity NPD6674 Discontinued
0.6583 Remote Similarity NPD7875 Clinical (unspecified phase)
0.6583 Remote Similarity NPD7874 Approved
0.6582 Remote Similarity NPD7319 Approved
0.6579 Remote Similarity NPD7328 Approved
0.6579 Remote Similarity NPD7327 Approved
0.6576 Remote Similarity NPD6765 Approved
0.6576 Remote Similarity NPD6764 Approved
0.6571 Remote Similarity NPD5760 Phase 2
0.6571 Remote Similarity NPD5761 Phase 2
0.657 Remote Similarity NPD1653 Approved
0.6566 Remote Similarity NPD7701 Phase 2
0.6566 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6558 Remote Similarity NPD8380 Approved
0.6558 Remote Similarity NPD8335 Approved
0.6558 Remote Similarity NPD8379 Approved
0.6558 Remote Similarity NPD8378 Approved
0.6558 Remote Similarity NPD8513 Phase 3
0.6558 Remote Similarity NPD8296 Approved
0.6558 Remote Similarity NPD8516 Approved
0.6558 Remote Similarity NPD8517 Approved
0.6558 Remote Similarity NPD8515 Approved
0.6556 Remote Similarity NPD5951 Approved
0.655 Remote Similarity NPD7783 Phase 2
0.655 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6548 Remote Similarity NPD7999 Approved
0.6534 Remote Similarity NPD5402 Approved
0.6532 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6522 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6517 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6516 Remote Similarity NPD3412 Clinical (unspecified phase)
0.651 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6497 Remote Similarity NPD7870 Phase 2
0.6497 Remote Similarity NPD7871 Phase 2
0.6494 Remote Similarity NPD8377 Approved
0.6494 Remote Similarity NPD6599 Discontinued
0.6494 Remote Similarity NPD8294 Approved
0.6492 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6492 Remote Similarity NPD6212 Phase 3
0.6492 Remote Similarity NPD6213 Phase 3
0.6491 Remote Similarity NPD2532 Approved
0.6491 Remote Similarity NPD2534 Approved
0.6491 Remote Similarity NPD2533 Approved
0.6485 Remote Similarity NPD7097 Phase 1
0.6484 Remote Similarity NPD7473 Discontinued
0.6468 Remote Similarity NPD7801 Approved
0.6467 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6467 Remote Similarity NPD6004 Phase 3
0.6467 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6467 Remote Similarity NPD6002 Phase 3
0.6467 Remote Similarity NPD6005 Phase 3
0.6463 Remote Similarity NPD230 Phase 1
0.6452 Remote Similarity NPD7503 Approved
0.6452 Remote Similarity NPD8033 Approved
0.645 Remote Similarity NPD7003 Approved
0.6448 Remote Similarity NPD3751 Discontinued
0.6447 Remote Similarity NPD690 Clinical (unspecified phase)
0.6442 Remote Similarity NPD6663 Approved
0.6436 Remote Similarity NPD6785 Approved
0.6436 Remote Similarity NPD6784 Approved
0.6429 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6429 Remote Similarity NPD6166 Phase 2
0.6429 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6424 Remote Similarity NPD8133 Approved
0.642 Remote Similarity NPD6801 Discontinued
0.6416 Remote Similarity NPD5403 Approved
0.641 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6409 Remote Similarity NPD3787 Discontinued
0.6409 Remote Similarity NPD6232 Discontinued
0.6395 Remote Similarity NPD5401 Approved
0.6384 Remote Similarity NPD1465 Phase 2
0.6384 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6383 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6373 Remote Similarity NPD7930 Approved
0.6369 Remote Similarity NPD2346 Discontinued
0.6364 Remote Similarity NPD6355 Discontinued
0.6364 Remote Similarity NPD7411 Suspended
0.6353 Remote Similarity NPD3750 Approved
0.6353 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6348 Remote Similarity NPD3817 Phase 2
0.6348 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6329 Remote Similarity NPD6287 Discontinued
0.6328 Remote Similarity NPD1934 Approved
0.6327 Remote Similarity NPD164 Approved
0.6323 Remote Similarity NPD7610 Discontinued
0.6316 Remote Similarity NPD6858 Approved
0.6316 Remote Similarity NPD7094 Approved
0.6313 Remote Similarity NPD7768 Phase 2
0.631 Remote Similarity NPD2935 Discontinued
0.63 Remote Similarity NPD7211 Clinical (unspecified phase)
0.6296 Remote Similarity NPD5736 Approved
0.6294 Remote Similarity NPD7421 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   46882882
ChEMBL   CHEMBL1077645
ZINC  

Physicochemical Properties

Molecular Weight:  642.22
ALogP:  -5.1381
MLogP:  2.89
XLogP:  -0.317
# Rotatable Bonds:  19
Polar Surface Area:  243.52
# H-Bond Aceptor:  16
# H-Bond Donor:  8
# Rings:  6
# Heavy Atoms:  45

Download Data

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