Natural Product: NPC207845

Natural Product ID:  NPC207845
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C42H70O14
Standard InCHIKey:  DZHYECDDAAWKHM-VHFHZVDJSA-N
Standard InCHI:  InChI=1S/C42H70O14/c1-19(2)22(43)11-15-42(9,56-37-34(51)32(49)30(47)25(55-37)18-53-36-33(50)31(48)29(46)20(3)54-36)21-10-13-41(8)28(21)23(44)16-27-39(6)17-24(45)35(52)38(4,5)26(39)12-14-40(27,41)7/h20-21,23-37,44-52H,1,10-18H2,2-9H3/t20-,21-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,39-,40+,41+,42-/m0/s1
Canonical SMILES:  C[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)CCC(=O)C(=C)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
NPO918 Dahlia pinnata Species Asteraceae Eukaryota UNPD*
NPO11990 Coleostephus myconis Species Asteraceae Eukaryota UNPD*
NPO12934 Gynostemma pentaphyllum Species Cucurbitaceae Eukaryota UNPD*
NPO16506 Synotis alata Species Asteraceae Eukaryota UNPD*
NPO4305 Pertusaria wulfenii Species Pertusariaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT38 Individual Protein Signal transducer and activator of transcription 3 Homo sapiens IC50 = 590 nM 25895106

  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 NPC207845 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 NPC472719
0.9903 High Similarity NPC274833
0.9717 High Similarity NPC472718
0.9709 High Similarity NPC8431
0.9151 High Similarity NPC51947
0.9151 High Similarity NPC240125
0.9151 High Similarity NPC473844
0.9151 High Similarity NPC91583
0.9074 High Similarity NPC145625
0.9057 High Similarity NPC88744
0.8991 High Similarity NPC73986
0.8981 High Similarity NPC91838
0.8981 High Similarity NPC275668
0.8981 High Similarity NPC1876
0.8981 High Similarity NPC204392
0.8981 High Similarity NPC240734
0.8981 High Similarity NPC11035
0.8899 High Similarity NPC210420
0.8899 High Similarity NPC471245
0.8899 High Similarity NPC157929
0.8899 High Similarity NPC470543
0.8899 High Similarity NPC474265
0.8899 High Similarity NPC471244
0.8829 High Similarity NPC88945
0.8818 High Similarity NPC146563
0.8818 High Similarity NPC94141
0.8818 High Similarity NPC471248
0.8807 High Similarity NPC122339
0.8807 High Similarity NPC63244
0.8807 High Similarity NPC272242
0.8796 High Similarity NPC131903
0.8785 High Similarity NPC287269
0.8762 High Similarity NPC94919
0.875 High Similarity NPC477252
0.875 High Similarity NPC473304
0.8739 High Similarity NPC474557
0.8739 High Similarity NPC54395
0.8739 High Similarity NPC473882
0.8739 High Similarity NPC17165
0.8739 High Similarity NPC469821
0.8727 High Similarity NPC473303
0.8727 High Similarity NPC477253
0.8716 High Similarity NPC475317
0.8716 High Similarity NPC473324
0.8716 High Similarity NPC474786
0.8716 High Similarity NPC471476
0.8716 High Similarity NPC52241
0.8716 High Similarity NPC320383
0.8716 High Similarity NPC154856
0.8716 High Similarity NPC137104
0.8692 High Similarity NPC130511
0.8692 High Similarity NPC307660
0.8661 High Similarity NPC279638
0.8661 High Similarity NPC137414
0.8661 High Similarity NPC469820
0.8661 High Similarity NPC229752
0.8661 High Similarity NPC469823
0.8649 High Similarity NPC260665
0.8649 High Similarity NPC102619
0.8649 High Similarity NPC132668
0.8641 High Similarity NPC472989
0.8636 High Similarity NPC263827
0.8636 High Similarity NPC250481
0.8636 High Similarity NPC285410
0.8624 High Similarity NPC296761
0.8624 High Similarity NPC274827
0.8624 High Similarity NPC43976
0.8624 High Similarity NPC51925
0.8624 High Similarity NPC154085
0.8624 High Similarity NPC125361
0.8611 High Similarity NPC471461
0.8611 High Similarity NPC67745
0.8598 High Similarity NPC475521
0.8598 High Similarity NPC273879
0.8598 High Similarity NPC165033
0.8584 High Similarity NPC78836
0.8584 High Similarity NPC156651
0.8571 High Similarity NPC165439
0.8571 High Similarity NPC477580
0.8571 High Similarity NPC20028
0.8571 High Similarity NPC74727
0.8559 High Similarity NPC130427
0.8559 High Similarity NPC474927
0.8559 High Similarity NPC233003
0.8559 High Similarity NPC243572
0.8545 High Similarity NPC85391
0.8534 High Similarity NPC475431
0.8534 High Similarity NPC28532
0.8532 High Similarity NPC63841
0.8532 High Similarity NPC224414
0.8532 High Similarity NPC473410
0.8532 High Similarity NPC55973
0.8532 High Similarity NPC189663
0.8532 High Similarity NPC471094
0.8532 High Similarity NPC472988
0.8532 High Similarity NPC38217
0.8532 High Similarity NPC469984
0.8532 High Similarity NPC89860
0.8522 High Similarity NPC471406
0.8522 High Similarity NPC108072
0.8522 High Similarity NPC308459
0.8519 High Similarity NPC56656
0.8509 High Similarity NPC239293
0.8509 High Similarity NPC469822
0.8509 High Similarity NPC86020
0.8509 High Similarity NPC475632
0.8505 High Similarity NPC16573
0.8505 High Similarity NPC155010
0.8505 High Similarity NPC472252
0.8505 High Similarity NPC189852
0.8505 High Similarity NPC157659
0.8505 High Similarity NPC16520
0.8505 High Similarity NPC473020
0.8505 High Similarity NPC131479
0.8505 High Similarity NPC211879
0.8505 High Similarity NPC114874
0.8505 High Similarity NPC31907
0.8505 High Similarity NPC286969
0.8505 High Similarity NPC245280
0.8505 High Similarity NPC8039
0.8505 High Similarity NPC120123
0.8491 Intermediate Similarity NPC477172
0.8482 Intermediate Similarity NPC269315
0.8482 Intermediate Similarity NPC251309
0.8482 Intermediate Similarity NPC271138
0.8482 Intermediate Similarity NPC47063
0.8482 Intermediate Similarity NPC138334
0.8482 Intermediate Similarity NPC204458
0.8482 Intermediate Similarity NPC471252
0.8482 Intermediate Similarity NPC189884
0.8468 Intermediate Similarity NPC65167
0.8468 Intermediate Similarity NPC477073
0.8468 Intermediate Similarity NPC179434
0.8468 Intermediate Similarity NPC213320
0.8455 Intermediate Similarity NPC252679
0.8455 Intermediate Similarity NPC469744
0.8455 Intermediate Similarity NPC102741
0.8455 Intermediate Similarity NPC118721
0.8448 Intermediate Similarity NPC470478
0.8448 Intermediate Similarity NPC476675
0.844 Intermediate Similarity NPC186054
0.844 Intermediate Similarity NPC181467
0.844 Intermediate Similarity NPC234160
0.844 Intermediate Similarity NPC471474
0.8435 Intermediate Similarity NPC197003
0.8435 Intermediate Similarity NPC190939
0.8426 Intermediate Similarity NPC476360
0.8426 Intermediate Similarity NPC476361
0.8426 Intermediate Similarity NPC301787
0.8417 Intermediate Similarity NPC476966
0.8411 Intermediate Similarity NPC80191
0.8411 Intermediate Similarity NPC312553
0.8411 Intermediate Similarity NPC310031
0.8411 Intermediate Similarity NPC159036
0.8411 Intermediate Similarity NPC288694
0.8407 Intermediate Similarity NPC102088
0.8393 Intermediate Similarity NPC473397
0.8393 Intermediate Similarity NPC128925
0.8393 Intermediate Similarity NPC46388
0.8393 Intermediate Similarity NPC116794
0.8393 Intermediate Similarity NPC256798
0.8393 Intermediate Similarity NPC471967
0.8393 Intermediate Similarity NPC37739
0.8393 Intermediate Similarity NPC139894
0.8393 Intermediate Similarity NPC473383
0.839 Intermediate Similarity NPC469841
0.839 Intermediate Similarity NPC469842
0.8378 Intermediate Similarity NPC29069
0.8378 Intermediate Similarity NPC108709
0.8378 Intermediate Similarity NPC220984
0.8378 Intermediate Similarity NPC269095
0.8378 Intermediate Similarity NPC279554
0.8378 Intermediate Similarity NPC75747
0.8378 Intermediate Similarity NPC475296
0.8378 Intermediate Similarity NPC199457
0.8378 Intermediate Similarity NPC127056
0.8378 Intermediate Similarity NPC56713
0.8378 Intermediate Similarity NPC136877
0.8378 Intermediate Similarity NPC471093
0.8378 Intermediate Similarity NPC68419
0.8378 Intermediate Similarity NPC106760
0.8378 Intermediate Similarity NPC129340
0.8378 Intermediate Similarity NPC270667
0.8378 Intermediate Similarity NPC164194
0.8378 Intermediate Similarity NPC474589
0.8378 Intermediate Similarity NPC7870
0.8378 Intermediate Similarity NPC110139
0.8378 Intermediate Similarity NPC102914
0.8378 Intermediate Similarity NPC90856
0.8378 Intermediate Similarity NPC59804
0.8378 Intermediate Similarity NPC78046
0.8378 Intermediate Similarity NPC174679
0.8364 Intermediate Similarity NPC469733
0.8364 Intermediate Similarity NPC180183
0.8364 Intermediate Similarity NPC469729
0.8364 Intermediate Similarity NPC232133
0.8364 Intermediate Similarity NPC246124
0.8364 Intermediate Similarity NPC195708
0.8362 Intermediate Similarity NPC475187
0.8362 Intermediate Similarity NPC129393

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC207845 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
0.8649 High Similarity NPD8133 Approved
0.8288 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.8108 Intermediate Similarity NPD6412 Phase 2
0.8091 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD8328 Phase 3
0.7899 Intermediate Similarity NPD8377 Approved
0.7899 Intermediate Similarity NPD8294 Approved
0.7869 Intermediate Similarity NPD7507 Approved
0.7833 Intermediate Similarity NPD8378 Approved
0.7833 Intermediate Similarity NPD8033 Approved
0.7833 Intermediate Similarity NPD8335 Approved
0.7833 Intermediate Similarity NPD8296 Approved
0.7833 Intermediate Similarity NPD8380 Approved
0.7833 Intermediate Similarity NPD8379 Approved
0.7797 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7742 Intermediate Similarity NPD7736 Approved
0.768 Intermediate Similarity NPD7319 Approved
0.7667 Intermediate Similarity NPD7516 Approved
0.7623 Intermediate Similarity NPD6370 Approved
0.7583 Intermediate Similarity NPD7328 Approved
0.7583 Intermediate Similarity NPD7327 Approved
0.757 Intermediate Similarity NPD8034 Phase 2
0.757 Intermediate Similarity NPD8035 Phase 2
0.7565 Intermediate Similarity NPD6686 Approved
0.75 Intermediate Similarity NPD8171 Discontinued
0.7459 Intermediate Similarity NPD6054 Approved
0.7398 Intermediate Similarity NPD7503 Approved
0.7381 Intermediate Similarity NPD8293 Discontinued
0.7317 Intermediate Similarity NPD6059 Approved
0.7311 Intermediate Similarity NPD6882 Approved
0.7311 Intermediate Similarity NPD8297 Approved
0.7258 Intermediate Similarity NPD6016 Approved
0.7258 Intermediate Similarity NPD6015 Approved
0.7222 Intermediate Similarity NPD7492 Approved
0.7213 Intermediate Similarity NPD6009 Approved
0.72 Intermediate Similarity NPD5988 Approved
0.7177 Intermediate Similarity NPD6319 Approved
0.717 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD6616 Approved
0.7119 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7109 Intermediate Similarity NPD7078 Approved
0.7107 Intermediate Similarity NPD4632 Approved
0.7083 Intermediate Similarity NPD6650 Approved
0.7083 Intermediate Similarity NPD6649 Approved
0.708 Intermediate Similarity NPD7902 Approved
0.7073 Intermediate Similarity NPD7115 Discovery
0.7059 Intermediate Similarity NPD6372 Approved
0.7059 Intermediate Similarity NPD6373 Approved
0.7008 Intermediate Similarity NPD6067 Discontinued
0.6984 Remote Similarity NPD8513 Phase 3
0.6984 Remote Similarity NPD8516 Approved
0.6984 Remote Similarity NPD8515 Approved
0.6984 Remote Similarity NPD8517 Approved
0.6981 Remote Similarity NPD4788 Approved
0.6975 Remote Similarity NPD6899 Approved
0.6975 Remote Similarity NPD6881 Approved
0.6964 Remote Similarity NPD7748 Approved
0.6949 Remote Similarity NPD6402 Approved
0.6949 Remote Similarity NPD6675 Approved
0.6949 Remote Similarity NPD7128 Approved
0.6949 Remote Similarity NPD5739 Approved
0.6942 Remote Similarity NPD8130 Phase 1
0.6891 Remote Similarity NPD5697 Approved
0.6875 Remote Similarity NPD6399 Phase 3
0.687 Remote Similarity NPD7638 Approved
0.686 Remote Similarity NPD6883 Approved
0.686 Remote Similarity NPD4634 Approved
0.686 Remote Similarity NPD7290 Approved
0.686 Remote Similarity NPD7102 Approved
0.6833 Remote Similarity NPD7320 Approved
0.6814 Remote Similarity NPD7900 Approved
0.6814 Remote Similarity NPD7901 Clinical (unspecified phase)
0.681 Remote Similarity NPD5285 Approved
0.681 Remote Similarity NPD7640 Approved
0.681 Remote Similarity NPD4696 Approved
0.681 Remote Similarity NPD7639 Approved
0.681 Remote Similarity NPD5286 Approved
0.6803 Remote Similarity NPD6869 Approved
0.6803 Remote Similarity NPD6617 Approved
0.6803 Remote Similarity NPD6847 Approved
0.6794 Remote Similarity NPD6033 Approved
0.6789 Remote Similarity NPD3618 Phase 1
0.6786 Remote Similarity NPD6079 Approved
0.6786 Remote Similarity NPD7515 Phase 2
0.6783 Remote Similarity NPD4755 Approved
0.6777 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6777 Remote Similarity NPD6013 Approved
0.6777 Remote Similarity NPD6014 Approved
0.6777 Remote Similarity NPD6012 Approved
0.6757 Remote Similarity NPD5328 Approved
0.675 Remote Similarity NPD5701 Approved
0.6744 Remote Similarity NPD7604 Phase 2
0.6726 Remote Similarity NPD4202 Approved
0.6721 Remote Similarity NPD5955 Clinical (unspecified phase)
0.672 Remote Similarity NPD6940 Discontinued
0.6719 Remote Similarity NPD5983 Phase 2
0.6695 Remote Similarity NPD5211 Phase 2
0.6695 Remote Similarity NPD4633 Approved
0.6695 Remote Similarity NPD5226 Approved
0.6695 Remote Similarity NPD5224 Approved
0.6695 Remote Similarity NPD5225 Approved
0.6694 Remote Similarity NPD6011 Approved
0.6667 Remote Similarity NPD4700 Approved
0.6667 Remote Similarity NPD6008 Approved
0.6667 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6118 Approved
0.6667 Remote Similarity NPD6114 Approved
0.6667 Remote Similarity NPD6697 Approved
0.6667 Remote Similarity NPD6115 Approved
0.6641 Remote Similarity NPD6336 Discontinued
0.6639 Remote Similarity NPD5174 Approved
0.6639 Remote Similarity NPD5175 Approved
0.6638 Remote Similarity NPD6083 Phase 2
0.6638 Remote Similarity NPD6084 Phase 2
0.661 Remote Similarity NPD5223 Approved
0.6606 Remote Similarity NPD4786 Approved
0.6589 Remote Similarity NPD6921 Approved
0.6583 Remote Similarity NPD5141 Approved
0.6571 Remote Similarity NPD6116 Phase 1
0.6557 Remote Similarity NPD4729 Approved
0.6557 Remote Similarity NPD4730 Approved
0.6552 Remote Similarity NPD5222 Approved
0.6552 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6552 Remote Similarity NPD4697 Phase 3
0.6552 Remote Similarity NPD5221 Approved
0.6542 Remote Similarity NPD6928 Phase 2
0.6542 Remote Similarity NPD7525 Registered
0.6532 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6529 Remote Similarity NPD4767 Approved
0.6529 Remote Similarity NPD4768 Approved
0.6514 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6514 Remote Similarity NPD3669 Approved
0.6496 Remote Similarity NPD5173 Approved
0.6476 Remote Similarity NPD6117 Approved
0.6475 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6466 Remote Similarity NPD4629 Approved
0.6466 Remote Similarity NPD5210 Approved
0.646 Remote Similarity NPD4753 Phase 2
0.6458 Remote Similarity NPD7625 Phase 1
0.6457 Remote Similarity NPD6274 Approved
0.6452 Remote Similarity NPD5248 Approved
0.6452 Remote Similarity NPD5250 Approved
0.6452 Remote Similarity NPD5247 Approved
0.6452 Remote Similarity NPD5251 Approved
0.6452 Remote Similarity NPD5249 Phase 3
0.6444 Remote Similarity NPD5956 Approved
0.6441 Remote Similarity NPD5696 Approved
0.6434 Remote Similarity NPD7100 Approved
0.6434 Remote Similarity NPD7101 Approved
0.6423 Remote Similarity NPD5128 Approved
0.6422 Remote Similarity NPD3667 Approved
0.6417 Remote Similarity NPD7632 Discontinued
0.6408 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6408 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6381 Remote Similarity NPD3703 Phase 2
0.6372 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6364 Remote Similarity NPD4754 Approved
0.6357 Remote Similarity NPD6335 Approved
0.635 Remote Similarity NPD8449 Approved
0.6339 Remote Similarity NPD3574 Clinical (unspecified phase)
0.633 Remote Similarity NPD1780 Approved
0.633 Remote Similarity NPD1779 Approved
0.6325 Remote Similarity NPD5695 Phase 3
0.6325 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6306 Remote Similarity NPD3666 Approved
0.6306 Remote Similarity NPD3665 Phase 1
0.6306 Remote Similarity NPD3133 Approved
0.6304 Remote Similarity NPD8450 Suspended
0.6303 Remote Similarity NPD4225 Approved
0.6296 Remote Similarity NPD8336 Approved
0.6296 Remote Similarity NPD8337 Approved
0.6286 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6283 Remote Similarity NPD7524 Approved
0.6279 Remote Similarity NPD6317 Approved
0.627 Remote Similarity NPD5216 Approved
0.627 Remote Similarity NPD5215 Approved
0.627 Remote Similarity NPD5217 Approved
0.6232 Remote Similarity NPD8338 Approved
0.6231 Remote Similarity NPD6313 Approved
0.6231 Remote Similarity NPD6314 Approved
0.6228 Remote Similarity NPD5737 Approved
0.6228 Remote Similarity NPD6672 Approved
0.6222 Remote Similarity NPD8074 Phase 3
0.6214 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6214 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6214 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6212 Remote Similarity NPD6909 Approved
0.6212 Remote Similarity NPD6908 Approved
0.6212 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6202 Remote Similarity NPD6868 Approved
0.6195 Remote Similarity NPD7334 Approved
0.6195 Remote Similarity NPD6409 Approved
0.6195 Remote Similarity NPD5330 Approved
0.6195 Remote Similarity NPD6684 Approved
0.6195 Remote Similarity NPD7521 Approved
0.6195 Remote Similarity NPD7146 Approved
0.619 Remote Similarity NPD5169 Approved
0.619 Remote Similarity NPD5134 Clinical (unspecified phase)
0.619 Remote Similarity NPD5135 Approved
0.6167 Remote Similarity NPD8029 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581712
ZINC  

Physicochemical Properties

Molecular Weight:  798.48
ALogP:  -1.5685
MLogP:  4.54
XLogP:  3.703
# Rotatable Bonds:  27
Polar Surface Area:  236.06
# H-Bond Aceptor:  14
# H-Bond Donor:  9
# Rings:  6
# Heavy Atoms:  56

Download Data

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