Natural Product: NPC42797

Natural Product ID:  NPC42797
Common Name:   Schisantherin E
IUPAC Name:  
Synonyms:   Schisantherin E
Molecular Formula:   C30H34O9
Standard InCHIKey:  ZNXDFTKQSCEJGE-IZDNNGBCSA-N
Standard InCHI:  InChI=1S/C30H34O9/c1-16-13-18-14-20(31)24(35-4)26(37-6)22(18)23-19(15-21(34-3)25(36-5)27(23)38-7)28(30(16,2)33)39-29(32)17-11-9-8-10-12-17/h8-12,14-16,28,31,33H,13H2,1-7H3/t16-,28+,30-/m0/s1
Canonical SMILES:  COc1cc2c(c(c1OC)OC)c1c(cc(c(c1OC)OC)O)C[C@@H]([C@]([C@@H]2OC(=O)c1ccccc1)(C)O)C
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
NPO8584 Schisandra arisanensis Species Schisandraceae Eukaryota fruits PMID[23265871]
NPO7385 Schisandra sphenanthera Species Schisandraceae Eukaryota fruits PMID[23265871]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 27.9 % DrugMatrix in vivo data: Pathology

  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 NPC42797 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
0.9935 High Similarity NPC291977
0.987 High Similarity NPC473445
0.956 High Similarity NPC88557
0.9497 High Similarity NPC311912
0.949 High Similarity NPC249070
0.9434 High Similarity NPC83049
0.9434 High Similarity NPC118162
0.9434 High Similarity NPC320471
0.9423 High Similarity NPC328122
0.9416 High Similarity NPC473736
0.9351 High Similarity NPC475141
0.9281 High Similarity NPC470916
0.9255 High Similarity NPC79322
0.9216 High Similarity NPC474393
0.9216 High Similarity NPC474347
0.9085 High Similarity NPC295297
0.9062 High Similarity NPC319749
0.9057 High Similarity NPC230531
0.9057 High Similarity NPC215400
0.9038 High Similarity NPC476434
0.903 High Similarity NPC477881
0.9006 High Similarity NPC280778
0.9 High Similarity NPC53889
0.9 High Similarity NPC24627
0.8981 High Similarity NPC474656
0.8981 High Similarity NPC149735
0.897 High Similarity NPC469506
0.8944 High Similarity NPC191352
0.8944 High Similarity NPC258322
0.8938 High Similarity NPC87317
0.8931 High Similarity NPC469474
0.8931 High Similarity NPC227062
0.8917 High Similarity NPC267091
0.8917 High Similarity NPC272566
0.8909 High Similarity NPC477883
0.8909 High Similarity NPC180768
0.8896 High Similarity NPC477884
0.8896 High Similarity NPC474054
0.8889 High Similarity NPC87883
0.8889 High Similarity NPC476371
0.8889 High Similarity NPC476372
0.8875 High Similarity NPC114179
0.8875 High Similarity NPC68324
0.8875 High Similarity NPC156818
0.8875 High Similarity NPC143328
0.8875 High Similarity NPC475592
0.8875 High Similarity NPC160512
0.8875 High Similarity NPC289322
0.8875 High Similarity NPC38779
0.8869 High Similarity NPC477882
0.8869 High Similarity NPC477880
0.8868 High Similarity NPC476065
0.8868 High Similarity NPC238834
0.8854 High Similarity NPC243891
0.8848 High Similarity NPC476279
0.8824 High Similarity NPC469630
0.8812 High Similarity NPC104983
0.8812 High Similarity NPC88803
0.8812 High Similarity NPC291948
0.8812 High Similarity NPC300845
0.8812 High Similarity NPC250436
0.8805 High Similarity NPC116850
0.8805 High Similarity NPC291510
0.8805 High Similarity NPC197188
0.8805 High Similarity NPC144801
0.8805 High Similarity NPC43872
0.8805 High Similarity NPC238672
0.879 High Similarity NPC477381
0.8782 High Similarity NPC102934
0.8782 High Similarity NPC252402
0.8773 High Similarity NPC472964
0.8765 High Similarity NPC301089
0.8765 High Similarity NPC24164
0.8765 High Similarity NPC476373
0.8758 High Similarity NPC35598
0.8758 High Similarity NPC222689
0.875 High Similarity NPC145425
0.8742 High Similarity NPC308739
0.8742 High Similarity NPC297271
0.8742 High Similarity NPC126405
0.8742 High Similarity NPC178574
0.8742 High Similarity NPC474606
0.8742 High Similarity NPC53669
0.8742 High Similarity NPC16791
0.8742 High Similarity NPC77237
0.8742 High Similarity NPC65591
0.8742 High Similarity NPC295646
0.8742 High Similarity NPC217708
0.8735 High Similarity NPC117911
0.8734 High Similarity NPC477379
0.8727 High Similarity NPC43065
0.8718 High Similarity NPC183083
0.8718 High Similarity NPC137352
0.8712 High Similarity NPC216916
0.8712 High Similarity NPC469889
0.8704 High Similarity NPC40702
0.8704 High Similarity NPC267627
0.8704 High Similarity NPC37502
0.8698 High Similarity NPC67629
0.8698 High Similarity NPC472723
0.8698 High Similarity NPC79736
0.8696 High Similarity NPC318432
0.8683 High Similarity NPC476365
0.8679 High Similarity NPC78505
0.8679 High Similarity NPC75695
0.8679 High Similarity NPC228662
0.8679 High Similarity NPC471154
0.8667 High Similarity NPC471788
0.8667 High Similarity NPC142614
0.8662 High Similarity NPC477879
0.8659 High Similarity NPC469512
0.865 High Similarity NPC472902
0.865 High Similarity NPC472055
0.865 High Similarity NPC292415
0.8647 High Similarity NPC267549
0.8642 High Similarity NPC472963
0.8642 High Similarity NPC247713
0.8634 High Similarity NPC476642
0.8634 High Similarity NPC82592
0.8634 High Similarity NPC203757
0.8634 High Similarity NPC286052
0.8634 High Similarity NPC16082
0.8631 High Similarity NPC178737
0.8631 High Similarity NPC471181
0.8625 High Similarity NPC19380
0.8625 High Similarity NPC199773
0.8625 High Similarity NPC146277
0.8625 High Similarity NPC24562
0.8625 High Similarity NPC477377
0.8616 High Similarity NPC224472
0.8616 High Similarity NPC475756
0.8614 High Similarity NPC474042
0.8614 High Similarity NPC174734
0.8606 High Similarity NPC45943
0.8606 High Similarity NPC67959
0.8606 High Similarity NPC469518
0.8606 High Similarity NPC134047
0.8606 High Similarity NPC121290
0.8606 High Similarity NPC272750
0.8606 High Similarity NPC469475
0.8606 High Similarity NPC223006
0.8606 High Similarity NPC173729
0.8598 High Similarity NPC158188
0.8598 High Similarity NPC473106
0.8598 High Similarity NPC349525
0.8598 High Similarity NPC103201
0.8589 High Similarity NPC325122
0.8589 High Similarity NPC470339
0.8588 High Similarity NPC196771
0.8588 High Similarity NPC297574
0.858 High Similarity NPC98583
0.858 High Similarity NPC24640
0.858 High Similarity NPC165483
0.858 High Similarity NPC472907
0.858 High Similarity NPC477380
0.858 High Similarity NPC150227
0.858 High Similarity NPC54928
0.8571 High Similarity NPC125487
0.8571 High Similarity NPC298802
0.8571 High Similarity NPC469888
0.8571 High Similarity NPC198461
0.8571 High Similarity NPC281477
0.8571 High Similarity NPC281703
0.8563 High Similarity NPC473818
0.8562 High Similarity NPC93498
0.8562 High Similarity NPC163883
0.8562 High Similarity NPC246566
0.8562 High Similarity NPC95498
0.8562 High Similarity NPC477378
0.8562 High Similarity NPC471183
0.8562 High Similarity NPC475229
0.8562 High Similarity NPC204350
0.8554 High Similarity NPC293319
0.8554 High Similarity NPC191930
0.8553 High Similarity NPC473091
0.8545 High Similarity NPC144557
0.8545 High Similarity NPC14030
0.8545 High Similarity NPC149389
0.8545 High Similarity NPC291957
0.8545 High Similarity NPC201800
0.8544 High Similarity NPC81835
0.8537 High Similarity NPC36217
0.8537 High Similarity NPC474960
0.8535 High Similarity NPC268515
0.8535 High Similarity NPC40222
0.8528 High Similarity NPC299520
0.8528 High Similarity NPC296044
0.8528 High Similarity NPC477885
0.8528 High Similarity NPC125495
0.8528 High Similarity NPC472860
0.8528 High Similarity NPC129684
0.8528 High Similarity NPC190020
0.8528 High Similarity NPC84935
0.8528 High Similarity NPC77679
0.8528 High Similarity NPC108456
0.8528 High Similarity NPC167098
0.8526 High Similarity NPC16353
0.8521 High Similarity NPC100251
0.8521 High Similarity NPC476370
0.8521 High Similarity NPC4200

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC42797 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
0.8812 High Similarity NPD4868 Clinical (unspecified phase)
0.8727 High Similarity NPD7473 Discontinued
0.8659 High Similarity NPD6232 Discontinued
0.8623 High Similarity NPD5844 Phase 1
0.8476 Intermediate Similarity NPD6234 Discontinued
0.8457 Intermediate Similarity NPD1465 Phase 2
0.8395 Intermediate Similarity NPD1934 Approved
0.8333 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD6166 Phase 2
0.8282 Intermediate Similarity NPD37 Approved
0.8242 Intermediate Similarity NPD4967 Phase 2
0.8242 Intermediate Similarity NPD4965 Approved
0.8242 Intermediate Similarity NPD4966 Approved
0.8235 Intermediate Similarity NPD7228 Approved
0.8232 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8198 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.8182 Intermediate Similarity NPD3817 Phase 2
0.8155 Intermediate Similarity NPD7199 Phase 2
0.814 Intermediate Similarity NPD7074 Phase 3
0.8136 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.8129 Intermediate Similarity NPD3818 Discontinued
0.8121 Intermediate Similarity NPD2801 Approved
0.8121 Intermediate Similarity NPD7819 Suspended
0.8086 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.8084 Intermediate Similarity NPD7075 Discontinued
0.8081 Intermediate Similarity NPD7054 Approved
0.8068 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.8059 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.805 Intermediate Similarity NPD3750 Approved
0.8035 Intermediate Similarity NPD7472 Approved
0.8024 Intermediate Similarity NPD7768 Phase 2
0.8024 Intermediate Similarity NPD3882 Suspended
0.7939 Intermediate Similarity NPD4380 Phase 2
0.7925 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7904 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7901 Intermediate Similarity NPD1511 Approved
0.7898 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7888 Intermediate Similarity NPD6190 Approved
0.7885 Intermediate Similarity NPD230 Phase 1
0.7857 Intermediate Similarity NPD3027 Phase 3
0.7857 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7841 Intermediate Similarity NPD7685 Pre-registration
0.7841 Intermediate Similarity NPD7251 Discontinued
0.7841 Intermediate Similarity NPD6559 Discontinued
0.7836 Intermediate Similarity NPD6959 Discontinued
0.7805 Intermediate Similarity NPD1512 Approved
0.7797 Intermediate Similarity NPD7808 Phase 3
0.7791 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7784 Intermediate Similarity NPD6797 Phase 2
0.7784 Intermediate Similarity NPD7411 Suspended
0.7778 Intermediate Similarity NPD5494 Approved
0.7771 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7765 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7765 Intermediate Similarity NPD3749 Approved
0.7751 Intermediate Similarity NPD5402 Approved
0.774 Intermediate Similarity NPD7240 Approved
0.7738 Intermediate Similarity NPD6801 Discontinued
0.7736 Intermediate Similarity NPD3748 Approved
0.7716 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7716 Intermediate Similarity NPD4628 Phase 3
0.7711 Intermediate Similarity NPD1653 Approved
0.7707 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7707 Intermediate Similarity NPD1613 Approved
0.7701 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD3764 Approved
0.7688 Intermediate Similarity NPD2935 Discontinued
0.7683 Intermediate Similarity NPD6799 Approved
0.7654 Intermediate Similarity NPD8313 Approved
0.7654 Intermediate Similarity NPD8312 Approved
0.7654 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7651 Intermediate Similarity NPD5403 Approved
0.765 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7636 Intermediate Similarity NPD2533 Approved
0.7636 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7636 Intermediate Similarity NPD2534 Approved
0.7636 Intermediate Similarity NPD2532 Approved
0.763 Intermediate Similarity NPD8127 Discontinued
0.7625 Intermediate Similarity NPD1510 Phase 2
0.7619 Intermediate Similarity NPD6599 Discontinued
0.7607 Intermediate Similarity NPD7003 Approved
0.7593 Intermediate Similarity NPD1549 Phase 2
0.7586 Intermediate Similarity NPD7229 Phase 3
0.758 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7564 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7531 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7531 Intermediate Similarity NPD7266 Discontinued
0.7531 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.753 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.753 Intermediate Similarity NPD5401 Approved
0.753 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.753 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7527 Intermediate Similarity NPD8434 Phase 2
0.7514 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD8166 Discontinued
0.7485 Intermediate Similarity NPD8455 Phase 2
0.7484 Intermediate Similarity NPD1240 Approved
0.7472 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7469 Intermediate Similarity NPD2796 Approved
0.7469 Intermediate Similarity NPD1551 Phase 2
0.7468 Intermediate Similarity NPD6798 Discontinued
0.7456 Intermediate Similarity NPD3226 Approved
0.7452 Intermediate Similarity NPD4908 Phase 1
0.7443 Intermediate Similarity NPD5242 Approved
0.7443 Intermediate Similarity NPD3926 Phase 2
0.7442 Intermediate Similarity NPD5353 Approved
0.7438 Intermediate Similarity NPD6355 Discontinued
0.7438 Intermediate Similarity NPD447 Suspended
0.7435 Intermediate Similarity NPD7680 Approved
0.7432 Intermediate Similarity NPD8150 Discontinued
0.7423 Intermediate Similarity NPD8151 Discontinued
0.7416 Intermediate Similarity NPD3751 Discontinued
0.7414 Intermediate Similarity NPD919 Approved
0.7407 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7403 Intermediate Similarity NPD7549 Discontinued
0.7391 Intermediate Similarity NPD1607 Approved
0.7381 Intermediate Similarity NPD6273 Approved
0.7375 Intermediate Similarity NPD4060 Phase 1
0.7375 Intermediate Similarity NPD943 Approved
0.7362 Intermediate Similarity NPD5408 Approved
0.7362 Intermediate Similarity NPD2438 Suspended
0.7362 Intermediate Similarity NPD5404 Approved
0.7362 Intermediate Similarity NPD6099 Approved
0.7362 Intermediate Similarity NPD5405 Approved
0.7362 Intermediate Similarity NPD6100 Approved
0.7362 Intermediate Similarity NPD5406 Approved
0.7358 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD7458 Discontinued
0.7312 Intermediate Similarity NPD6233 Phase 2
0.7289 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD3787 Discontinued
0.7278 Intermediate Similarity NPD9494 Approved
0.7267 Intermediate Similarity NPD6386 Approved
0.7267 Intermediate Similarity NPD6385 Approved
0.7267 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7262 Intermediate Similarity NPD7390 Discontinued
0.7261 Intermediate Similarity NPD2797 Approved
0.7254 Intermediate Similarity NPD7435 Discontinued
0.7253 Intermediate Similarity NPD7039 Approved
0.7253 Intermediate Similarity NPD7038 Approved
0.7241 Intermediate Similarity NPD4288 Approved
0.7233 Intermediate Similarity NPD6832 Phase 2
0.7222 Intermediate Similarity NPD1933 Approved
0.7212 Intermediate Similarity NPD2346 Discontinued
0.7197 Intermediate Similarity NPD1283 Approved
0.7195 Intermediate Similarity NPD4308 Phase 3
0.7195 Intermediate Similarity NPD2799 Discontinued
0.7195 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD4625 Phase 3
0.7188 Intermediate Similarity NPD7095 Approved
0.7186 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7186 Intermediate Similarity NPD4110 Phase 3
0.7179 Intermediate Similarity NPD9269 Phase 2
0.7175 Intermediate Similarity NPD6746 Phase 2
0.7172 Intermediate Similarity NPD7783 Phase 2
0.7172 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.716 Intermediate Similarity NPD2979 Phase 3
0.7151 Intermediate Similarity NPD3455 Phase 2
0.7143 Intermediate Similarity NPD3268 Approved
0.7135 Intermediate Similarity NPD1247 Approved
0.7127 Intermediate Similarity NPD7177 Discontinued
0.7126 Intermediate Similarity NPD6674 Discontinued
0.712 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD5124 Phase 1
0.7117 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD1610 Phase 2
0.7113 Intermediate Similarity NPD6823 Phase 2
0.7108 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7098 Intermediate Similarity NPD6778 Approved
0.7098 Intermediate Similarity NPD6776 Approved
0.7098 Intermediate Similarity NPD6777 Approved
0.7098 Intermediate Similarity NPD6779 Approved
0.7098 Intermediate Similarity NPD6782 Approved
0.7098 Intermediate Similarity NPD6781 Approved
0.7098 Intermediate Similarity NPD6780 Approved
0.7095 Intermediate Similarity NPD5711 Approved
0.7095 Intermediate Similarity NPD5710 Approved
0.7091 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7076 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.7076 Intermediate Similarity NPD7314 Clinical (unspecified phase)
0.707 Intermediate Similarity NPD1608 Approved
0.7063 Intermediate Similarity NPD3018 Phase 2
0.7062 Intermediate Similarity NPD6971 Discontinued
0.7055 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD3620 Phase 2
0.7044 Intermediate Similarity NPD1203 Approved
0.7041 Intermediate Similarity NPD7871 Phase 2
0.7041 Intermediate Similarity NPD7870 Phase 2
0.7035 Intermediate Similarity NPD920 Approved
0.7035 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD7874 Approved
0.703 Intermediate Similarity NPD7097 Phase 1
0.7024 Intermediate Similarity NPD1652 Phase 2
0.7012 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD5953 Discontinued
0.7006 Intermediate Similarity NPD422 Phase 1
0.7006 Intermediate Similarity NPD5762 Approved

Structure

External Identifiers

PubChem CID   21672544
ChEMBL   CHEMBL2313597
ZINC  

Physicochemical Properties

Molecular Weight:  538.22
ALogP:  -0.7119
MLogP:  3.77
XLogP:  4.317
# Rotatable Bonds:  17
Polar Surface Area:  112.91
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  39

Download Data

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