Natural Product: NPC1046

Natural Product ID:  NPC1046
Common Name:   Asterlingulatoside A
IUPAC Name:   [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Synonyms:  
Molecular Formula:   C41H66O13
Standard InCHIKey:  TXWNGCHVKNRKBJ-JYTHRGSDSA-N
Standard InCHI:  InChI=1S/C41H66O13/c1-36(2)14-15-41(35(50)54-33-31(48)28(45)22(43)19-51-33)21(16-36)20-8-9-25-38(5)12-11-27(53-34-32(49)30(47)29(46)23(18-42)52-34)37(3,4)24(38)10-13-39(25,6)40(20,7)17-26(41)44/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,38-,39+,40+,41+/m0/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)C)C)[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
NPO26359 Aster lingulatus Species Asteraceae Eukaryota PMID[9249983]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens IC50 = 39000 nM 3839258

  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 NPC1046 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 NPC80843
0.9904 High Similarity NPC238935
0.9904 High Similarity NPC475208
0.9903 High Similarity NPC31839
0.981 High Similarity NPC475486
0.981 High Similarity NPC164389
0.9808 High Similarity NPC48249
0.9806 High Similarity NPC279554
0.9806 High Similarity NPC174679
0.9806 High Similarity NPC90856
0.9806 High Similarity NPC474589
0.9806 High Similarity NPC59804
0.9806 High Similarity NPC270667
0.9806 High Similarity NPC127056
0.9806 High Similarity NPC475296
0.9806 High Similarity NPC136877
0.9806 High Similarity NPC29069
0.9806 High Similarity NPC56713
0.9806 High Similarity NPC242611
0.9806 High Similarity NPC164194
0.9717 High Similarity NPC51465
0.9717 High Similarity NPC75287
0.9717 High Similarity NPC288205
0.9717 High Similarity NPC305267
0.9717 High Similarity NPC37134
0.9717 High Similarity NPC476992
0.9717 High Similarity NPC26626
0.9717 High Similarity NPC291903
0.9712 High Similarity NPC473481
0.9712 High Similarity NPC235841
0.9712 High Similarity NPC211798
0.9712 High Similarity NPC179434
0.9712 High Similarity NPC108748
0.9712 High Similarity NPC297208
0.9712 High Similarity NPC164419
0.9712 High Similarity NPC30397
0.9709 High Similarity NPC204407
0.9709 High Similarity NPC306746
0.9709 High Similarity NPC237503
0.9709 High Similarity NPC57362
0.9709 High Similarity NPC167383
0.9626 High Similarity NPC104137
0.9626 High Similarity NPC69811
0.9626 High Similarity NPC191827
0.9626 High Similarity NPC300419
0.9626 High Similarity NPC323359
0.9626 High Similarity NPC475119
0.9626 High Similarity NPC123522
0.9626 High Similarity NPC473452
0.9626 High Similarity NPC475514
0.9626 High Similarity NPC8524
0.9626 High Similarity NPC286457
0.9626 High Similarity NPC309223
0.9626 High Similarity NPC102505
0.9626 High Similarity NPC470876
0.9626 High Similarity NPC33012
0.9626 High Similarity NPC473824
0.9626 High Similarity NPC475209
0.9626 High Similarity NPC220160
0.9626 High Similarity NPC85154
0.9619 High Similarity NPC128925
0.9619 High Similarity NPC292677
0.9619 High Similarity NPC10320
0.9619 High Similarity NPC139044
0.9619 High Similarity NPC257468
0.9619 High Similarity NPC469946
0.9619 High Similarity NPC139894
0.9619 High Similarity NPC475516
0.9619 High Similarity NPC100383
0.9619 High Similarity NPC471383
0.9619 High Similarity NPC104400
0.9619 High Similarity NPC104071
0.9619 High Similarity NPC324875
0.9619 High Similarity NPC276093
0.9619 High Similarity NPC79718
0.9619 High Similarity NPC256798
0.9619 High Similarity NPC475504
0.9619 High Similarity NPC473383
0.9619 High Similarity NPC109079
0.9619 High Similarity NPC102439
0.9619 High Similarity NPC101744
0.9619 High Similarity NPC473373
0.9615 High Similarity NPC476884
0.9615 High Similarity NPC274507
0.9615 High Similarity NPC199457
0.9615 High Similarity NPC476882
0.9615 High Similarity NPC68419
0.9615 High Similarity NPC102914
0.9615 High Similarity NPC476887
0.9615 High Similarity NPC108709
0.9615 High Similarity NPC78046
0.9615 High Similarity NPC476886
0.9615 High Similarity NPC476880
0.9615 High Similarity NPC7870
0.9615 High Similarity NPC476881
0.9615 High Similarity NPC269095
0.9615 High Similarity NPC476885
0.9615 High Similarity NPC110139
0.9615 High Similarity NPC476883
0.9615 High Similarity NPC75747
0.9612 High Similarity NPC28198
0.9612 High Similarity NPC284807
0.9612 High Similarity NPC177246
0.9612 High Similarity NPC476123
0.9537 High Similarity NPC105800
0.9537 High Similarity NPC237191
0.9537 High Similarity NPC232237
0.9537 High Similarity NPC473459
0.9528 High Similarity NPC155410
0.9528 High Similarity NPC323341
0.9528 High Similarity NPC150400
0.9528 High Similarity NPC124296
0.9528 High Similarity NPC166422
0.9528 High Similarity NPC174720
0.9528 High Similarity NPC96641
0.9528 High Similarity NPC241909
0.9528 High Similarity NPC163183
0.9528 High Similarity NPC473826
0.9528 High Similarity NPC73318
0.9528 High Similarity NPC309714
0.9528 High Similarity NPC295823
0.9528 High Similarity NPC189884
0.9528 High Similarity NPC134835
0.9528 High Similarity NPC473343
0.9528 High Similarity NPC138334
0.9528 High Similarity NPC204458
0.9528 High Similarity NPC46665
0.9528 High Similarity NPC114304
0.9528 High Similarity NPC251263
0.9528 High Similarity NPC475287
0.9528 High Similarity NPC475467
0.9528 High Similarity NPC114287
0.9528 High Similarity NPC258885
0.9528 High Similarity NPC151543
0.9528 High Similarity NPC133818
0.9528 High Similarity NPC47063
0.9528 High Similarity NPC219180
0.9528 High Similarity NPC192600
0.9524 High Similarity NPC191763
0.9519 High Similarity NPC127853
0.9519 High Similarity NPC137917
0.9515 High Similarity NPC283849
0.9515 High Similarity NPC473538
0.945 High Similarity NPC469945
0.945 High Similarity NPC472949
0.945 High Similarity NPC309780
0.945 High Similarity NPC157868
0.945 High Similarity NPC471577
0.945 High Similarity NPC207738
0.945 High Similarity NPC39211
0.945 High Similarity NPC208381
0.945 High Similarity NPC473386
0.945 High Similarity NPC51564
0.945 High Similarity NPC180550
0.945 High Similarity NPC135849
0.945 High Similarity NPC11551
0.945 High Similarity NPC473884
0.945 High Similarity NPC214484
0.945 High Similarity NPC114441
0.945 High Similarity NPC6377
0.945 High Similarity NPC35405
0.945 High Similarity NPC475171
0.945 High Similarity NPC25663
0.9444 High Similarity NPC471580
0.9439 High Similarity NPC227551
0.9439 High Similarity NPC119592
0.9439 High Similarity NPC4328
0.9439 High Similarity NPC41061
0.9439 High Similarity NPC309907
0.9439 High Similarity NPC469782
0.9439 High Similarity NPC161717
0.9439 High Similarity NPC43550
0.9439 High Similarity NPC250247
0.9439 High Similarity NPC471550
0.9439 High Similarity NPC67857
0.9439 High Similarity NPC476068
0.9439 High Similarity NPC60557
0.9439 High Similarity NPC76972
0.9439 High Similarity NPC123199
0.9439 High Similarity NPC236638
0.9439 High Similarity NPC473714
0.9439 High Similarity NPC54636
0.9439 High Similarity NPC71065
0.9439 High Similarity NPC57484
0.9439 High Similarity NPC298034
0.9439 High Similarity NPC475140
0.9439 High Similarity NPC79643
0.9439 High Similarity NPC475160
0.9439 High Similarity NPC294453
0.9439 High Similarity NPC70809
0.9439 High Similarity NPC65105
0.9439 High Similarity NPC204414
0.9439 High Similarity NPC293330
0.9439 High Similarity NPC471385
0.9439 High Similarity NPC261506
0.9439 High Similarity NPC100639
0.9439 High Similarity NPC202828
0.9439 High Similarity NPC224381
0.9439 High Similarity NPC305981
0.9434 High Similarity NPC116794

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC1046 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
0.9115 High Similarity NPD8328 Phase 3
0.9091 High Similarity NPD8295 Clinical (unspecified phase)
0.8796 High Similarity NPD8132 Clinical (unspecified phase)
0.8319 Intermediate Similarity NPD8133 Approved
0.8108 Intermediate Similarity NPD6412 Phase 2
0.8036 Intermediate Similarity NPD6686 Approved
0.7967 Intermediate Similarity NPD7319 Approved
0.7925 Intermediate Similarity NPD7748 Approved
0.7899 Intermediate Similarity NPD8294 Approved
0.7899 Intermediate Similarity NPD8377 Approved
0.7886 Intermediate Similarity NPD7736 Approved
0.787 Intermediate Similarity NPD7902 Approved
0.7869 Intermediate Similarity NPD7507 Approved
0.7833 Intermediate Similarity NPD8516 Approved
0.7833 Intermediate Similarity NPD8378 Approved
0.7833 Intermediate Similarity NPD8296 Approved
0.7833 Intermediate Similarity NPD8517 Approved
0.7833 Intermediate Similarity NPD8033 Approved
0.7833 Intermediate Similarity NPD8335 Approved
0.7833 Intermediate Similarity NPD8380 Approved
0.7833 Intermediate Similarity NPD8515 Approved
0.7833 Intermediate Similarity NPD8379 Approved
0.7833 Intermediate Similarity NPD8513 Phase 3
0.7736 Intermediate Similarity NPD7515 Phase 2
0.7661 Intermediate Similarity NPD8293 Discontinued
0.7593 Intermediate Similarity NPD7900 Approved
0.7593 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7583 Intermediate Similarity NPD7328 Approved
0.7583 Intermediate Similarity NPD7327 Approved
0.7521 Intermediate Similarity NPD7516 Approved
0.748 Intermediate Similarity NPD6370 Approved
0.7398 Intermediate Similarity NPD7503 Approved
0.736 Intermediate Similarity NPD7492 Approved
0.7317 Intermediate Similarity NPD6054 Approved
0.7317 Intermediate Similarity NPD6319 Approved
0.7317 Intermediate Similarity NPD6059 Approved
0.7304 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7302 Intermediate Similarity NPD6616 Approved
0.7265 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7248 Intermediate Similarity NPD8034 Phase 2
0.7248 Intermediate Similarity NPD8035 Phase 2
0.7244 Intermediate Similarity NPD7078 Approved
0.7168 Intermediate Similarity NPD7638 Approved
0.7167 Intermediate Similarity NPD8297 Approved
0.7167 Intermediate Similarity NPD6882 Approved
0.712 Intermediate Similarity NPD6015 Approved
0.712 Intermediate Similarity NPD6016 Approved
0.7105 Intermediate Similarity NPD7639 Approved
0.7105 Intermediate Similarity NPD7640 Approved
0.7091 Intermediate Similarity NPD6411 Approved
0.7087 Intermediate Similarity NPD7645 Phase 2
0.7083 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD6009 Approved
0.7073 Intermediate Similarity NPD7115 Discovery
0.7063 Intermediate Similarity NPD5988 Approved
0.7059 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD6399 Phase 3
0.7009 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7008 Intermediate Similarity NPD6067 Discontinued
0.6977 Remote Similarity NPD8074 Phase 3
0.6967 Remote Similarity NPD4632 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
0.6917 Remote Similarity NPD6373 Approved
0.6917 Remote Similarity NPD6372 Approved
0.6909 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6909 Remote Similarity NPD6101 Approved
0.6875 Remote Similarity NPD8171 Discontinued
0.687 Remote Similarity NPD4225 Approved
0.686 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6833 Remote Similarity NPD6899 Approved
0.6833 Remote Similarity NPD7320 Approved
0.6833 Remote Similarity NPD6881 Approved
0.6803 Remote Similarity NPD6649 Approved
0.6803 Remote Similarity NPD8130 Phase 1
0.6803 Remote Similarity NPD6650 Approved
0.6794 Remote Similarity NPD6033 Approved
0.6786 Remote Similarity NPD7983 Approved
0.675 Remote Similarity NPD5697 Approved
0.675 Remote Similarity NPD5701 Approved
0.6726 Remote Similarity NPD5778 Approved
0.6726 Remote Similarity NPD5779 Approved
0.6721 Remote Similarity NPD7290 Approved
0.6721 Remote Similarity NPD4634 Approved
0.6721 Remote Similarity NPD6883 Approved
0.6721 Remote Similarity NPD7102 Approved
0.6719 Remote Similarity NPD6921 Approved
0.6696 Remote Similarity NPD6698 Approved
0.6696 Remote Similarity NPD46 Approved
0.6667 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6847 Approved
0.6667 Remote Similarity NPD6869 Approved
0.6667 Remote Similarity NPD6617 Approved
0.6639 Remote Similarity NPD6012 Approved
0.6639 Remote Similarity NPD6013 Approved
0.6639 Remote Similarity NPD6014 Approved
0.6638 Remote Similarity NPD6084 Phase 2
0.6638 Remote Similarity NPD6083 Phase 2
0.6636 Remote Similarity NPD3618 Phase 1
0.6615 Remote Similarity NPD7604 Phase 2
0.6612 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6607 Remote Similarity NPD5328 Approved
0.6606 Remote Similarity NPD4786 Approved
0.6589 Remote Similarity NPD5983 Phase 2
0.6577 Remote Similarity NPD3573 Approved
0.6574 Remote Similarity NPD3667 Approved
0.6557 Remote Similarity NPD6011 Approved
0.6555 Remote Similarity NPD7632 Discontinued
0.6541 Remote Similarity NPD8336 Approved
0.6541 Remote Similarity NPD8337 Approved
0.6535 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6532 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6529 Remote Similarity NPD6008 Approved
0.6515 Remote Similarity NPD6336 Discontinued
0.6514 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6514 Remote Similarity NPD3669 Approved
0.6496 Remote Similarity NPD4755 Approved
0.6491 Remote Similarity NPD6079 Approved
0.6486 Remote Similarity NPD7146 Approved
0.6486 Remote Similarity NPD7334 Approved
0.6486 Remote Similarity NPD7521 Approved
0.6486 Remote Similarity NPD5330 Approved
0.6486 Remote Similarity NPD6684 Approved
0.6486 Remote Similarity NPD6409 Approved
0.6471 Remote Similarity NPD8449 Approved
0.646 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6457 Remote Similarity NPD6940 Discontinued
0.6441 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6439 Remote Similarity NPD8299 Approved
0.6439 Remote Similarity NPD8342 Approved
0.6439 Remote Similarity NPD8340 Approved
0.6439 Remote Similarity NPD8341 Approved
0.6435 Remote Similarity NPD4202 Approved
0.6423 Remote Similarity NPD8450 Suspended
0.641 Remote Similarity NPD7839 Suspended
0.6391 Remote Similarity NPD8451 Approved
0.6389 Remote Similarity NPD7525 Registered
0.6387 Remote Similarity NPD5285 Approved
0.6387 Remote Similarity NPD4700 Approved
0.6387 Remote Similarity NPD4696 Approved
0.6387 Remote Similarity NPD5286 Approved
0.6372 Remote Similarity NPD6672 Approved
0.6372 Remote Similarity NPD6903 Approved
0.6372 Remote Similarity NPD5737 Approved
0.6364 Remote Similarity NPD7830 Approved
0.6364 Remote Similarity NPD7829 Approved
0.6355 Remote Similarity NPD6114 Approved
0.6355 Remote Similarity NPD6697 Approved
0.6355 Remote Similarity NPD6115 Approved
0.6355 Remote Similarity NPD6118 Approved
0.635 Remote Similarity NPD8338 Approved
0.6348 Remote Similarity NPD7637 Suspended
0.6345 Remote Similarity NPD7625 Phase 1
0.6343 Remote Similarity NPD8448 Approved
0.6336 Remote Similarity NPD8274 Clinical (unspecified phase)
0.633 Remote Similarity NPD1780 Approved
0.633 Remote Similarity NPD1779 Approved
0.6328 Remote Similarity NPD6274 Approved
0.6325 Remote Similarity NPD5695 Phase 3
0.6324 Remote Similarity NPD8392 Approved
0.6324 Remote Similarity NPD8391 Approved
0.6324 Remote Similarity NPD5956 Approved
0.6324 Remote Similarity NPD8390 Approved
0.6308 Remote Similarity NPD7101 Approved
0.6308 Remote Similarity NPD7100 Approved
0.6306 Remote Similarity NPD3666 Approved
0.6306 Remote Similarity NPD3665 Phase 1
0.6306 Remote Similarity NPD3133 Approved
0.6303 Remote Similarity NPD5696 Approved
0.6288 Remote Similarity NPD8080 Discontinued
0.6281 Remote Similarity NPD5225 Approved
0.6281 Remote Similarity NPD5226 Approved
0.6281 Remote Similarity NPD4633 Approved
0.6281 Remote Similarity NPD5211 Phase 2
0.6281 Remote Similarity NPD5224 Approved
0.6271 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6271 Remote Similarity NPD4697 Phase 3
0.6271 Remote Similarity NPD5221 Approved
0.6271 Remote Similarity NPD5222 Approved
0.6262 Remote Similarity NPD6116 Phase 1
0.626 Remote Similarity NPD4768 Approved
0.626 Remote Similarity NPD4767 Approved
0.6231 Remote Similarity NPD6335 Approved
0.623 Remote Similarity NPD5174 Approved
0.623 Remote Similarity NPD5175 Approved
0.6218 Remote Similarity NPD5173 Approved
0.6214 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6212 Remote Similarity NPD6909 Approved
0.6212 Remote Similarity NPD8444 Approved
0.6212 Remote Similarity NPD6908 Approved
0.621 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6202 Remote Similarity NPD6868 Approved
0.6198 Remote Similarity NPD5223 Approved
0.6198 Remote Similarity NPD5344 Discontinued
0.6195 Remote Similarity NPD3574 Clinical (unspecified phase)
0.619 Remote Similarity NPD6371 Approved
0.6186 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6179 Remote Similarity NPD5141 Approved

Structure

External Identifiers

PubChem CID   10533197
ChEMBL   CHEMBL498836
ZINC  

Physicochemical Properties

Molecular Weight:  766.45
ALogP:  -1.5839
MLogP:  4.54
XLogP:  5.858
# Rotatable Bonds:  21
Polar Surface Area:  215.83
# H-Bond Aceptor:  13
# H-Bond Donor:  8
# Rings:  7
# Heavy Atoms:  54

Download Data

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