Natural Product: NPC127530

Natural Product ID:  NPC127530
Common Name:   Picrasinoside D
IUPAC Name:  
Synonyms:   Picrasinoside D
Molecular Formula:   C30H46O12
Standard InCHIKey:  HEYCCSZPZMLAOR-IKZOBRIXSA-N
Standard InCHI:  InChI=1S/C30H46O12/c1-12-8-17(37-6)27(36)30(5)15(12)9-19-29(4)16(13(2)24(38-7)25(26(29)30)39-14(3)32)10-20(41-19)42-28-23(35)22(34)21(33)18(11-31)40-28/h8,12-13,15-16,18-26,28,31,33-35H,9-11H2,1-7H3/t12-,13-,15+,16+,18-,19-,20+,21-,22+,23-,24+,25-,26+,28+,29-,30+/m1/s1
Canonical SMILES:  CO[C@H]1[C@H](C)[C@@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)C)[C@]1(C)[C@@H](C3)[C@H](C)C=C(C1=O)OC)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
NPO1268 Picrasma ailanthoides Species Simaroubaceae Eukaryota stem wood PMID[1955884]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT672 Cell Line TE-671 Homo sapiens ED50 <= 4 ug/ml 17844994
NPT91 Cell Line KB Homo sapiens ED50 <= 4 ug/ml 25744190
NPT180 Cell Line HCT-8 Homo sapiens ED50 <= 4 ug/ml 19035792
NPT81 Cell Line A549 Homo sapiens ED50 <= 4 ug/ml 19035792
NPT168 Cell Line P388 Mus musculus ED50 <= 4 ug/ml 15620246
NPT2 Others Unspecified ED50 <= 4 ug/ml 15497938

  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 NPC127530 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
0.982 High Similarity NPC275675
0.9646 High Similarity NPC227397
0.964 High Similarity NPC279143
0.964 High Similarity NPC473920
0.9375 High Similarity NPC176005
0.9316 High Similarity NPC295220
0.9316 High Similarity NPC475636
0.9286 High Similarity NPC309433
0.9237 High Similarity NPC309096
0.9237 High Similarity NPC54614
0.9174 High Similarity NPC27814
0.9052 High Similarity NPC471965
0.8983 High Similarity NPC87662
0.8974 High Similarity NPC202666
0.8974 High Similarity NPC14617
0.8974 High Similarity NPC471964
0.8974 High Similarity NPC262199
0.8974 High Similarity NPC471961
0.8898 High Similarity NPC30188
0.8898 High Similarity NPC471962
0.8898 High Similarity NPC177820
0.8898 High Similarity NPC471963
0.8898 High Similarity NPC247315
0.8824 High Similarity NPC285091
0.8793 High Similarity NPC114441
0.8793 High Similarity NPC472949
0.8793 High Similarity NPC6377
0.8793 High Similarity NPC180550
0.8793 High Similarity NPC309780
0.8793 High Similarity NPC214484
0.8793 High Similarity NPC35405
0.8793 High Similarity NPC473884
0.8793 High Similarity NPC469945
0.8793 High Similarity NPC11551
0.8793 High Similarity NPC157868
0.8793 High Similarity NPC208381
0.8793 High Similarity NPC475171
0.8793 High Similarity NPC192791
0.8793 High Similarity NPC39211
0.8793 High Similarity NPC473401
0.879 High Similarity NPC190065
0.879 High Similarity NPC141215
0.879 High Similarity NPC471089
0.8772 High Similarity NPC18547
0.8772 High Similarity NPC474906
0.876 High Similarity NPC477196
0.8739 High Similarity NPC6615
0.8739 High Similarity NPC469841
0.8739 High Similarity NPC7850
0.8739 High Similarity NPC469842
0.8729 High Similarity NPC213952
0.8729 High Similarity NPC162574
0.872 High Similarity NPC295885
0.872 High Similarity NPC596
0.872 High Similarity NPC140045
0.871 High Similarity NPC262813
0.8707 High Similarity NPC109588
0.8707 High Similarity NPC286347
0.8696 High Similarity NPC152199
0.8696 High Similarity NPC235539
0.8696 High Similarity NPC134869
0.8689 High Similarity NPC477197
0.8684 High Similarity NPC198539
0.8678 High Similarity NPC477191
0.8678 High Similarity NPC477194
0.8678 High Similarity NPC477193
0.8678 High Similarity NPC477192
0.8655 High Similarity NPC257211
0.8644 High Similarity NPC222580
0.8644 High Similarity NPC47567
0.8644 High Similarity NPC131841
0.8644 High Similarity NPC278163
0.8644 High Similarity NPC159309
0.8644 High Similarity NPC31838
0.8644 High Similarity NPC31193
0.8644 High Similarity NPC62725
0.8644 High Similarity NPC104372
0.8644 High Similarity NPC223301
0.8644 High Similarity NPC242840
0.8644 High Similarity NPC75417
0.8644 High Similarity NPC86222
0.8644 High Similarity NPC412
0.8644 High Similarity NPC187950
0.8644 High Similarity NPC241310
0.8644 High Similarity NPC194310
0.8644 High Similarity NPC169727
0.8644 High Similarity NPC22956
0.8644 High Similarity NPC258789
0.8644 High Similarity NPC11242
0.8644 High Similarity NPC171544
0.8644 High Similarity NPC297263
0.8644 High Similarity NPC301449
0.8644 High Similarity NPC258815
0.8644 High Similarity NPC114484
0.8644 High Similarity NPC64715
0.864 High Similarity NPC251998
0.8621 High Similarity NPC224121
0.8621 High Similarity NPC477252
0.8618 High Similarity NPC476776
0.8618 High Similarity NPC477195
0.8609 High Similarity NPC475633
0.8609 High Similarity NPC102088
0.8607 High Similarity NPC477079
0.8607 High Similarity NPC97918
0.8607 High Similarity NPC269484
0.8607 High Similarity NPC82380
0.8607 High Similarity NPC477076
0.8607 High Similarity NPC472267
0.8607 High Similarity NPC88311
0.8607 High Similarity NPC141600
0.8607 High Similarity NPC9470
0.8607 High Similarity NPC1314
0.8607 High Similarity NPC280029
0.8607 High Similarity NPC470518
0.8607 High Similarity NPC477077
0.8607 High Similarity NPC252657
0.8607 High Similarity NPC115656
0.8607 High Similarity NPC107536
0.8607 High Similarity NPC11577
0.8607 High Similarity NPC273878
0.8607 High Similarity NPC305793
0.8607 High Similarity NPC252289
0.8607 High Similarity NPC470913
0.8607 High Similarity NPC244296
0.8596 High Similarity NPC11252
0.8596 High Similarity NPC90769
0.8596 High Similarity NPC471967
0.8596 High Similarity NPC289312
0.8583 High Similarity NPC33068
0.8571 High Similarity NPC107966
0.8571 High Similarity NPC236870
0.8571 High Similarity NPC4749
0.8571 High Similarity NPC475591
0.8571 High Similarity NPC272576
0.8571 High Similarity NPC10607
0.8571 High Similarity NPC293850
0.8571 High Similarity NPC249848
0.8571 High Similarity NPC21691
0.8571 High Similarity NPC275343
0.8571 High Similarity NPC40775
0.8571 High Similarity NPC80986
0.8571 High Similarity NPC187290
0.8571 High Similarity NPC235438
0.8559 High Similarity NPC109607
0.8559 High Similarity NPC294112
0.8559 High Similarity NPC107338
0.8559 High Similarity NPC118440
0.8559 High Similarity NPC236657
0.8547 High Similarity NPC297179
0.8537 High Similarity NPC476774
0.8537 High Similarity NPC271610
0.8537 High Similarity NPC476780
0.8537 High Similarity NPC476775
0.8537 High Similarity NPC478155
0.8537 High Similarity NPC25998
0.8534 High Similarity NPC40632
0.8534 High Similarity NPC96312
0.8534 High Similarity NPC251236
0.8534 High Similarity NPC328374
0.8525 High Similarity NPC475281
0.8525 High Similarity NPC329923
0.8525 High Similarity NPC69273
0.8525 High Similarity NPC168899
0.8525 High Similarity NPC477075
0.8525 High Similarity NPC293623
0.8525 High Similarity NPC477078
0.8522 High Similarity NPC293038
0.8522 High Similarity NPC62696
0.8512 High Similarity NPC469947
0.8512 High Similarity NPC284449
0.8512 High Similarity NPC181066
0.8509 High Similarity NPC201992
0.8509 High Similarity NPC179434
0.85 High Similarity NPC478066
0.85 High Similarity NPC302543
0.85 High Similarity NPC281148
0.85 High Similarity NPC283417
0.85 High Similarity NPC30735
0.85 High Similarity NPC2370
0.85 High Similarity NPC44716
0.85 High Similarity NPC258617
0.85 High Similarity NPC200049
0.85 High Similarity NPC235405
0.8487 Intermediate Similarity NPC187618
0.8487 Intermediate Similarity NPC302887
0.848 Intermediate Similarity NPC476778
0.848 Intermediate Similarity NPC476777
0.8475 Intermediate Similarity NPC319570
0.8475 Intermediate Similarity NPC258592
0.8475 Intermediate Similarity NPC178548
0.8475 Intermediate Similarity NPC476529
0.8475 Intermediate Similarity NPC470777
0.8475 Intermediate Similarity NPC475775
0.8468 Intermediate Similarity NPC46823
0.8468 Intermediate Similarity NPC312650
0.8468 Intermediate Similarity NPC178264
0.8468 Intermediate Similarity NPC478154
0.8468 Intermediate Similarity NPC478153
0.8468 Intermediate Similarity NPC478152
0.8468 Intermediate Similarity NPC30279

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC127530 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
0.8974 High Similarity NPD8328 Phase 3
0.8621 High Similarity NPD8295 Clinical (unspecified phase)
0.8496 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7937 Intermediate Similarity NPD7736 Approved
0.7845 Intermediate Similarity NPD6412 Phase 2
0.7823 Intermediate Similarity NPD6370 Approved
0.7815 Intermediate Similarity NPD6882 Approved
0.7778 Intermediate Similarity NPD6686 Approved
0.7717 Intermediate Similarity NPD8293 Discontinued
0.7705 Intermediate Similarity NPD6009 Approved
0.7698 Intermediate Similarity NPD7492 Approved
0.7667 Intermediate Similarity NPD8297 Approved
0.7661 Intermediate Similarity NPD6054 Approved
0.7661 Intermediate Similarity NPD6319 Approved
0.7638 Intermediate Similarity NPD6616 Approved
0.7638 Intermediate Similarity NPD7507 Approved
0.7627 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7583 Intermediate Similarity NPD6649 Approved
0.7583 Intermediate Similarity NPD6650 Approved
0.7578 Intermediate Similarity NPD7078 Approved
0.7563 Intermediate Similarity NPD6373 Approved
0.7563 Intermediate Similarity NPD6372 Approved
0.752 Intermediate Similarity NPD6059 Approved
0.7479 Intermediate Similarity NPD6899 Approved
0.7479 Intermediate Similarity NPD6881 Approved
0.7462 Intermediate Similarity NPD7319 Approved
0.746 Intermediate Similarity NPD6015 Approved
0.746 Intermediate Similarity NPD6016 Approved
0.746 Intermediate Similarity NPD7503 Approved
0.7459 Intermediate Similarity NPD4632 Approved
0.7458 Intermediate Similarity NPD6675 Approved
0.7458 Intermediate Similarity NPD7128 Approved
0.7458 Intermediate Similarity NPD5739 Approved
0.7458 Intermediate Similarity NPD6402 Approved
0.7402 Intermediate Similarity NPD5988 Approved
0.7395 Intermediate Similarity NPD5697 Approved
0.7355 Intermediate Similarity NPD6883 Approved
0.7355 Intermediate Similarity NPD7102 Approved
0.7355 Intermediate Similarity NPD7290 Approved
0.7333 Intermediate Similarity NPD7320 Approved
0.7317 Intermediate Similarity NPD8133 Approved
0.7304 Intermediate Similarity NPD7902 Approved
0.7295 Intermediate Similarity NPD6869 Approved
0.7295 Intermediate Similarity NPD8130 Phase 1
0.7295 Intermediate Similarity NPD6847 Approved
0.7295 Intermediate Similarity NPD6617 Approved
0.7273 Intermediate Similarity NPD6013 Approved
0.7273 Intermediate Similarity NPD6014 Approved
0.7273 Intermediate Similarity NPD6012 Approved
0.725 Intermediate Similarity NPD5701 Approved
0.7244 Intermediate Similarity NPD8377 Approved
0.7244 Intermediate Similarity NPD8294 Approved
0.7209 Intermediate Similarity NPD7604 Phase 2
0.7193 Intermediate Similarity NPD7748 Approved
0.719 Intermediate Similarity NPD6011 Approved
0.7188 Intermediate Similarity NPD8033 Approved
0.7188 Intermediate Similarity NPD8513 Phase 3
0.7188 Intermediate Similarity NPD8378 Approved
0.7188 Intermediate Similarity NPD8517 Approved
0.7188 Intermediate Similarity NPD5983 Phase 2
0.7188 Intermediate Similarity NPD8516 Approved
0.7188 Intermediate Similarity NPD8296 Approved
0.7188 Intermediate Similarity NPD8380 Approved
0.7188 Intermediate Similarity NPD8379 Approved
0.7188 Intermediate Similarity NPD8335 Approved
0.7188 Intermediate Similarity NPD8515 Approved
0.7168 Intermediate Similarity NPD7515 Phase 2
0.7165 Intermediate Similarity NPD7516 Approved
0.7099 Intermediate Similarity NPD6336 Discontinued
0.7087 Intermediate Similarity NPD7327 Approved
0.7087 Intermediate Similarity NPD7328 Approved
0.7083 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD6921 Approved
0.7043 Intermediate Similarity NPD7900 Approved
0.7043 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7016 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.6992 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6992 Remote Similarity NPD6033 Approved
0.6935 Remote Similarity NPD4634 Approved
0.6935 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6929 Remote Similarity NPD6274 Approved
0.6899 Remote Similarity NPD7101 Approved
0.6899 Remote Similarity NPD7100 Approved
0.6891 Remote Similarity NPD4696 Approved
0.6891 Remote Similarity NPD5286 Approved
0.6891 Remote Similarity NPD5285 Approved
0.6875 Remote Similarity NPD7115 Discovery
0.6864 Remote Similarity NPD4755 Approved
0.6864 Remote Similarity NPD6083 Phase 2
0.6864 Remote Similarity NPD6084 Phase 2
0.6822 Remote Similarity NPD6335 Approved
0.6818 Remote Similarity NPD6067 Discontinued
0.6814 Remote Similarity NPD3573 Approved
0.6797 Remote Similarity NPD6868 Approved
0.678 Remote Similarity NPD5221 Approved
0.678 Remote Similarity NPD4697 Phase 3
0.678 Remote Similarity NPD5222 Approved
0.678 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6777 Remote Similarity NPD5225 Approved
0.6777 Remote Similarity NPD4633 Approved
0.6777 Remote Similarity NPD5224 Approved
0.6777 Remote Similarity NPD5226 Approved
0.6777 Remote Similarity NPD5211 Phase 2
0.675 Remote Similarity NPD4700 Approved
0.6748 Remote Similarity NPD6008 Approved
0.6746 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6744 Remote Similarity NPD6317 Approved
0.6742 Remote Similarity NPD8080 Discontinued
0.6724 Remote Similarity NPD6079 Approved
0.6723 Remote Similarity NPD5173 Approved
0.6721 Remote Similarity NPD5175 Approved
0.6721 Remote Similarity NPD5174 Approved
0.6696 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6696 Remote Similarity NPD5328 Approved
0.6694 Remote Similarity NPD5223 Approved
0.6694 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6692 Remote Similarity NPD6314 Approved
0.6692 Remote Similarity NPD6313 Approved
0.6667 Remote Similarity NPD5696 Approved
0.6667 Remote Similarity NPD6399 Phase 3
0.6667 Remote Similarity NPD5141 Approved
0.6667 Remote Similarity NPD7638 Approved
0.6667 Remote Similarity NPD6908 Approved
0.6667 Remote Similarity NPD6909 Approved
0.664 Remote Similarity NPD4730 Approved
0.664 Remote Similarity NPD4729 Approved
0.6613 Remote Similarity NPD4767 Approved
0.6613 Remote Similarity NPD4768 Approved
0.6612 Remote Similarity NPD7640 Approved
0.6612 Remote Similarity NPD7639 Approved
0.6609 Remote Similarity NPD6672 Approved
0.6609 Remote Similarity NPD5737 Approved
0.6594 Remote Similarity NPD7260 Phase 2
0.6579 Remote Similarity NPD3618 Phase 1
0.6555 Remote Similarity NPD5695 Phase 3
0.6541 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6541 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6535 Remote Similarity NPD5250 Approved
0.6535 Remote Similarity NPD5251 Approved
0.6535 Remote Similarity NPD5247 Approved
0.6535 Remote Similarity NPD5248 Approved
0.6535 Remote Similarity NPD5249 Phase 3
0.6529 Remote Similarity NPD4225 Approved
0.6508 Remote Similarity NPD5128 Approved
0.6452 Remote Similarity NPD4754 Approved
0.6441 Remote Similarity NPD6411 Approved
0.6439 Remote Similarity NPD7641 Discontinued
0.6429 Remote Similarity NPD6845 Suspended
0.6423 Remote Similarity NPD8074 Phase 3
0.6403 Remote Similarity NPD5956 Approved
0.6357 Remote Similarity NPD5215 Approved
0.6357 Remote Similarity NPD5216 Approved
0.6357 Remote Similarity NPD5217 Approved
0.6356 Remote Similarity NPD6698 Approved
0.6356 Remote Similarity NPD46 Approved
0.6339 Remote Similarity NPD4695 Discontinued
0.6333 Remote Similarity NPD5282 Discontinued
0.6325 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6316 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6316 Remote Similarity NPD6110 Phase 1
0.6316 Remote Similarity NPD3669 Approved
0.6308 Remote Similarity NPD6053 Discontinued
0.6303 Remote Similarity NPD8034 Phase 2
0.6303 Remote Similarity NPD8035 Phase 2
0.6293 Remote Similarity NPD7146 Approved
0.6293 Remote Similarity NPD6409 Approved
0.6293 Remote Similarity NPD5330 Approved
0.6293 Remote Similarity NPD7334 Approved
0.6293 Remote Similarity NPD6684 Approved
0.6293 Remote Similarity NPD7521 Approved
0.6283 Remote Similarity NPD1779 Approved
0.6283 Remote Similarity NPD1780 Approved
0.6281 Remote Similarity NPD5210 Approved
0.6281 Remote Similarity NPD4629 Approved
0.6279 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6279 Remote Similarity NPD5169 Approved
0.6279 Remote Similarity NPD5135 Approved
0.6271 Remote Similarity NPD6080 Approved
0.6271 Remote Similarity NPD6904 Approved
0.6271 Remote Similarity NPD6101 Approved
0.6271 Remote Similarity NPD4753 Phase 2
0.6271 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6271 Remote Similarity NPD6673 Approved
0.626 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6259 Remote Similarity NPD8336 Approved
0.6259 Remote Similarity NPD8337 Approved
0.625 Remote Similarity NPD5168 Approved
0.625 Remote Similarity NPD8171 Discontinued
0.625 Remote Similarity NPD4202 Approved
0.6241 Remote Similarity NPD8137 Clinical (unspecified phase)
0.624 Remote Similarity NPD7632 Discontinued
0.6231 Remote Similarity NPD5127 Approved
0.623 Remote Similarity NPD7614 Phase 1
0.6207 Remote Similarity NPD6334 Approved
0.6207 Remote Similarity NPD6333 Approved
0.6204 Remote Similarity NPD7830 Approved
0.6204 Remote Similarity NPD7642 Approved
0.6204 Remote Similarity NPD7829 Approved
0.6197 Remote Similarity NPD8338 Approved
0.6186 Remote Similarity NPD6903 Approved

Structure

External Identifiers

PubChem CID   44576018
ChEMBL   CHEMBL442875
ZINC  

Physicochemical Properties

Molecular Weight:  598.30
ALogP:  -2.2286
MLogP:  3.44
XLogP:  1.235
# Rotatable Bonds:  18
Polar Surface Area:  170.44
# H-Bond Aceptor:  12
# H-Bond Donor:  4
# Rings:  5
# Heavy Atoms:  42

Download Data

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