Natural Product: NPC157530

Natural Product ID:  NPC157530
Common Name:   Sapinmusaponin G
IUPAC Name:   (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Synonyms:   Sapinmusaponin G
Molecular Formula:   C43H70O12
Standard InCHIKey:  JCXTUBDLXJSOQG-BEDXFVBKSA-N
Standard InCHI:  InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)53-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)55-39-36(49)34(47)32(45)28(54-39)20-51-38-35(48)33(46)31(44)22(3)52-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24-,25-,26-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,41+,42-,43+/m0/s1
Canonical SMILES:  CO[C@@H]1O[C@@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)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)C)C=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
NPO5621 Arisaema erubescens Species Araceae Eukaryota UNPD*
NPO1081 Parochetus communis Species Fabaceae Eukaryota UNPD*
NPO18854 Jamesonia scammaniae Species Pteridaceae Eukaryota UNPD*
NPO4690 Aphloia theiformis Species Aphloiaceae Eukaryota UNPD*
NPO2814 Peperomia amplexicaulis Species Piperaceae Eukaryota UNPD*
NPO957 Sapindus mukorossi Species Sapindaceae Eukaryota UNPD*
NPO6496 Strongylosoma tambanum Species Paradoxosomatidae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 13500 nM 16724837
NPT2 Others Unspecified IC50 = 5400 nM 16724837
NPT2 Others Unspecified IC50 = 8900 nM 16724837
NPT2 Others Unspecified IC50 = 12500 nM 16724837
NPT2 Others Unspecified Activity = 100 % 16724837
NPT2 Others Unspecified Activity = 83.7 % 16724837
NPT2 Others Unspecified Activity = 53.9 % 16724837
NPT2 Others Unspecified Activity = 9.7 % 16724837
NPT80 Cell Line Raji Homo sapiens Activity = 60 % 16724837

  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 NPC157530 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 NPC14630
1.0 High Similarity NPC250089
0.9515 High Similarity NPC103627
0.9515 High Similarity NPC170974
0.9515 High Similarity NPC191439
0.9423 High Similarity NPC13190
0.9417 High Similarity NPC473318
0.9417 High Similarity NPC28844
0.9417 High Similarity NPC473328
0.9406 High Similarity NPC93352
0.9333 High Similarity NPC112274
0.9333 High Similarity NPC231797
0.9327 High Similarity NPC65155
0.9245 High Similarity NPC51154
0.9238 High Similarity NPC65034
0.9238 High Similarity NPC208189
0.9238 High Similarity NPC473021
0.9238 High Similarity NPC472987
0.9223 High Similarity NPC231340
0.9223 High Similarity NPC33053
0.9216 High Similarity NPC187400
0.9216 High Similarity NPC473127
0.9216 High Similarity NPC110656
0.9216 High Similarity NPC203354
0.9216 High Similarity NPC470885
0.9216 High Similarity NPC75608
0.9216 High Similarity NPC221562
0.9208 High Similarity NPC312553
0.9208 High Similarity NPC159036
0.9208 High Similarity NPC288694
0.9167 High Similarity NPC100048
0.9167 High Similarity NPC20979
0.9167 High Similarity NPC476690
0.9159 High Similarity NPC11548
0.9151 High Similarity NPC42171
0.9143 High Similarity NPC141433
0.9135 High Similarity NPC220427
0.9135 High Similarity NPC476541
0.9135 High Similarity NPC476538
0.9135 High Similarity NPC476539
0.9135 High Similarity NPC476540
0.9126 High Similarity NPC181845
0.9126 High Similarity NPC242748
0.9118 High Similarity NPC131479
0.9118 High Similarity NPC213190
0.9118 High Similarity NPC472252
0.9118 High Similarity NPC16520
0.9118 High Similarity NPC16573
0.9118 High Similarity NPC189852
0.9118 High Similarity NPC286969
0.9118 High Similarity NPC157659
0.9118 High Similarity NPC8039
0.9118 High Similarity NPC211879
0.9118 High Similarity NPC31907
0.9118 High Similarity NPC245280
0.9118 High Similarity NPC155010
0.9118 High Similarity NPC473123
0.9118 High Similarity NPC114874
0.9118 High Similarity NPC473124
0.9118 High Similarity NPC473020
0.9118 High Similarity NPC120123
0.9109 High Similarity NPC285231
0.9109 High Similarity NPC21568
0.9083 High Similarity NPC10366
0.9074 High Similarity NPC477030
0.9074 High Similarity NPC477029
0.9065 High Similarity NPC469348
0.9065 High Similarity NPC469347
0.9057 High Similarity NPC197231
0.9048 High Similarity NPC195116
0.9048 High Similarity NPC472901
0.9048 High Similarity NPC221110
0.9048 High Similarity NPC180459
0.9048 High Similarity NPC475670
0.9048 High Similarity NPC285253
0.9048 High Similarity NPC477026
0.9048 High Similarity NPC477027
0.9048 High Similarity NPC306131
0.9048 High Similarity NPC476835
0.9048 High Similarity NPC70204
0.9038 High Similarity NPC14704
0.9038 High Similarity NPC281939
0.9038 High Similarity NPC230507
0.9038 High Similarity NPC283829
0.9038 High Similarity NPC113044
0.9038 High Similarity NPC161676
0.9038 High Similarity NPC470432
0.9038 High Similarity NPC190395
0.9038 High Similarity NPC305423
0.9029 High Similarity NPC165033
0.9029 High Similarity NPC273879
0.902 High Similarity NPC272015
0.901 High Similarity NPC7341
0.901 High Similarity NPC473200
0.8972 High Similarity NPC473567
0.8972 High Similarity NPC216595
0.8972 High Similarity NPC19888
0.8952 High Similarity NPC235824
0.8952 High Similarity NPC472897
0.8952 High Similarity NPC80210
0.8952 High Similarity NPC472896
0.8952 High Similarity NPC38376
0.8952 High Similarity NPC98696
0.8942 High Similarity NPC472900
0.8942 High Similarity NPC309448
0.8942 High Similarity NPC194842
0.8942 High Similarity NPC160816
0.8942 High Similarity NPC269627
0.8942 High Similarity NPC208477
0.8942 High Similarity NPC473923
0.8942 High Similarity NPC473476
0.8942 High Similarity NPC472899
0.8942 High Similarity NPC472898
0.8942 High Similarity NPC152584
0.8942 High Similarity NPC127801
0.8942 High Similarity NPC69737
0.8942 High Similarity NPC208594
0.8942 High Similarity NPC26798
0.8932 High Similarity NPC471887
0.8932 High Similarity NPC162354
0.8932 High Similarity NPC471885
0.8932 High Similarity NPC471888
0.8932 High Similarity NPC471886
0.8932 High Similarity NPC473198
0.8922 High Similarity NPC470434
0.8922 High Similarity NPC309425
0.8922 High Similarity NPC4831
0.8922 High Similarity NPC88000
0.8922 High Similarity NPC472023
0.8922 High Similarity NPC160734
0.8922 High Similarity NPC129372
0.8922 High Similarity NPC47566
0.8911 High Similarity NPC234287
0.8911 High Similarity NPC5358
0.8911 High Similarity NPC280825
0.8911 High Similarity NPC216260
0.8909 High Similarity NPC475403
0.8909 High Similarity NPC160888
0.8899 High Similarity NPC148965
0.8889 High Similarity NPC476671
0.8879 High Similarity NPC110494
0.8879 High Similarity NPC157474
0.8879 High Similarity NPC475247
0.8879 High Similarity NPC294129
0.8879 High Similarity NPC476547
0.8868 High Similarity NPC46190
0.8868 High Similarity NPC73243
0.8868 High Similarity NPC150372
0.8868 High Similarity NPC218571
0.8868 High Similarity NPC309278
0.8868 High Similarity NPC232054
0.8868 High Similarity NPC171073
0.8868 High Similarity NPC475333
0.8868 High Similarity NPC40440
0.8868 High Similarity NPC302057
0.8868 High Similarity NPC42482
0.8868 High Similarity NPC475550
0.8868 High Similarity NPC6806
0.8868 High Similarity NPC477809
0.8868 High Similarity NPC102016
0.8868 High Similarity NPC300557
0.8868 High Similarity NPC244086
0.8868 High Similarity NPC22779
0.8868 High Similarity NPC95051
0.8868 High Similarity NPC84956
0.8868 High Similarity NPC248746
0.8868 High Similarity NPC224098
0.8868 High Similarity NPC249265
0.8868 High Similarity NPC208383
0.8868 High Similarity NPC194207
0.8868 High Similarity NPC470433
0.8857 High Similarity NPC63368
0.8857 High Similarity NPC234160
0.8857 High Similarity NPC473469
0.8857 High Similarity NPC208650
0.8857 High Similarity NPC226642
0.8857 High Similarity NPC54619
0.8857 High Similarity NPC14946
0.8857 High Similarity NPC181467
0.8846 High Similarity NPC475365
0.8835 High Similarity NPC136816
0.8835 High Similarity NPC37207
0.8829 High Similarity NPC469756
0.8829 High Similarity NPC32177
0.8829 High Similarity NPC476085
0.8829 High Similarity NPC292467
0.8829 High Similarity NPC229962
0.8829 High Similarity NPC195560
0.8829 High Similarity NPC55532
0.8829 High Similarity NPC473633
0.8829 High Similarity NPC30483
0.8829 High Similarity NPC236973
0.8829 High Similarity NPC470897
0.8824 High Similarity NPC282669
0.8824 High Similarity NPC469942
0.8824 High Similarity NPC64348
0.8812 High Similarity NPC243728
0.8812 High Similarity NPC473890
0.8807 High Similarity NPC477810
0.8796 High Similarity NPC476305

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC157530 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
0.875 High Similarity NPD8294 Approved
0.875 High Similarity NPD8377 Approved
0.8673 High Similarity NPD8379 Approved
0.8673 High Similarity NPD8378 Approved
0.8673 High Similarity NPD8380 Approved
0.8673 High Similarity NPD8335 Approved
0.8673 High Similarity NPD8033 Approved
0.8673 High Similarity NPD8296 Approved
0.8407 Intermediate Similarity NPD7328 Approved
0.8407 Intermediate Similarity NPD7327 Approved
0.8333 Intermediate Similarity NPD7516 Approved
0.819 Intermediate Similarity NPD7503 Approved
0.7917 Intermediate Similarity NPD7507 Approved
0.7895 Intermediate Similarity NPD8133 Approved
0.7885 Intermediate Similarity NPD8171 Discontinued
0.7724 Intermediate Similarity NPD7319 Approved
0.7679 Intermediate Similarity NPD6412 Phase 2
0.7611 Intermediate Similarity NPD6686 Approved
0.7544 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7402 Intermediate Similarity NPD8449 Approved
0.7344 Intermediate Similarity NPD8450 Suspended
0.7317 Intermediate Similarity NPD8328 Phase 3
0.7295 Intermediate Similarity NPD8513 Phase 3
0.7295 Intermediate Similarity NPD8516 Approved
0.7295 Intermediate Similarity NPD8517 Approved
0.7295 Intermediate Similarity NPD8515 Approved
0.725 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7236 Intermediate Similarity NPD6370 Approved
0.7222 Intermediate Similarity NPD7736 Approved
0.7207 Intermediate Similarity NPD7638 Approved
0.7193 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7640 Approved
0.7143 Intermediate Similarity NPD7639 Approved
0.7143 Intermediate Similarity NPD8293 Discontinued
0.7073 Intermediate Similarity NPD6054 Approved
0.7073 Intermediate Similarity NPD6059 Approved
0.7059 Intermediate Similarity NPD7525 Registered
0.6961 Remote Similarity NPD7645 Phase 2
0.6957 Remote Similarity NPD7625 Phase 1
0.6916 Remote Similarity NPD7524 Approved
0.6905 Remote Similarity NPD6067 Discontinued
0.6893 Remote Similarity NPD6928 Phase 2
0.688 Remote Similarity NPD6016 Approved
0.688 Remote Similarity NPD6015 Approved
0.685 Remote Similarity NPD7492 Approved
0.6833 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6829 Remote Similarity NPD7115 Discovery
0.6825 Remote Similarity NPD5988 Approved
0.6797 Remote Similarity NPD6616 Approved
0.6792 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6754 Remote Similarity NPD4225 Approved
0.6744 Remote Similarity NPD7078 Approved
0.6733 Remote Similarity NPD6942 Approved
0.6733 Remote Similarity NPD7339 Approved
0.6698 Remote Similarity NPD6695 Phase 3
0.6667 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6639 Remote Similarity NPD6882 Approved
0.6639 Remote Similarity NPD8297 Approved
0.6606 Remote Similarity NPD7750 Discontinued
0.6606 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6581 Remote Similarity NPD7632 Discontinued
0.6565 Remote Similarity NPD6033 Approved
0.656 Remote Similarity NPD6009 Approved
0.6535 Remote Similarity NPD6319 Approved
0.6505 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6496 Remote Similarity NPD4159 Approved
0.6489 Remote Similarity NPD8074 Phase 3
0.6486 Remote Similarity NPD6051 Approved
0.6476 Remote Similarity NPD6929 Approved
0.6475 Remote Similarity NPD5955 Clinical (unspecified phase)
0.646 Remote Similarity NPD6399 Phase 3
0.6452 Remote Similarity NPD4632 Approved
0.6446 Remote Similarity NPD7320 Approved
0.6417 Remote Similarity NPD5739 Approved
0.6417 Remote Similarity NPD6675 Approved
0.6417 Remote Similarity NPD6402 Approved
0.6417 Remote Similarity NPD7128 Approved
0.6415 Remote Similarity NPD6931 Approved
0.6415 Remote Similarity NPD6930 Phase 2
0.6404 Remote Similarity NPD7748 Approved
0.6393 Remote Similarity NPD6373 Approved
0.6393 Remote Similarity NPD6372 Approved
0.6379 Remote Similarity NPD7902 Approved
0.6372 Remote Similarity NPD8034 Phase 2
0.6372 Remote Similarity NPD8035 Phase 2
0.6356 Remote Similarity NPD5344 Discontinued
0.6346 Remote Similarity NPD6933 Approved
0.6339 Remote Similarity NPD5328 Approved
0.633 Remote Similarity NPD4786 Approved
0.6325 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6311 Remote Similarity NPD6881 Approved
0.6311 Remote Similarity NPD6899 Approved
0.6311 Remote Similarity NPD5345 Clinical (unspecified phase)
0.629 Remote Similarity NPD6649 Approved
0.629 Remote Similarity NPD8130 Phase 1
0.629 Remote Similarity NPD6650 Approved
0.6286 Remote Similarity NPD5776 Phase 2
0.6286 Remote Similarity NPD6925 Approved
0.6281 Remote Similarity NPD6008 Approved
0.6262 Remote Similarity NPD7514 Phase 3
0.624 Remote Similarity NPD6053 Discontinued
0.6239 Remote Similarity NPD4755 Approved
0.623 Remote Similarity NPD5697 Approved
0.623 Remote Similarity NPD5701 Approved
0.623 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6228 Remote Similarity NPD7087 Discontinued
0.6228 Remote Similarity NPD6079 Approved
0.6228 Remote Similarity NPD7515 Phase 2
0.6228 Remote Similarity NPD7637 Suspended
0.6226 Remote Similarity NPD7145 Approved
0.6216 Remote Similarity NPD3618 Phase 1
0.621 Remote Similarity NPD6883 Approved
0.621 Remote Similarity NPD7290 Approved
0.621 Remote Similarity NPD4634 Approved
0.621 Remote Similarity NPD7102 Approved
0.6207 Remote Similarity NPD7991 Discontinued
0.6204 Remote Similarity NPD6902 Approved
0.6183 Remote Similarity NPD5125 Phase 3
0.6183 Remote Similarity NPD5126 Approved
0.6182 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6174 Remote Similarity NPD4202 Approved
0.6167 Remote Similarity NPD5211 Phase 2
0.616 Remote Similarity NPD6847 Approved
0.616 Remote Similarity NPD6869 Approved
0.616 Remote Similarity NPD6617 Approved
0.6154 Remote Similarity NPD6924 Approved
0.6154 Remote Similarity NPD6926 Approved
0.6154 Remote Similarity NPD1810 Approved
0.6154 Remote Similarity NPD1811 Approved
0.6148 Remote Similarity NPD6640 Phase 3
0.6147 Remote Similarity NPD3667 Approved
0.614 Remote Similarity NPD6698 Approved
0.614 Remote Similarity NPD46 Approved
0.614 Remote Similarity NPD7838 Discovery
0.6136 Remote Similarity NPD7604 Phase 2
0.6134 Remote Similarity NPD5285 Approved
0.6134 Remote Similarity NPD4700 Approved
0.6134 Remote Similarity NPD4696 Approved
0.6134 Remote Similarity NPD5286 Approved
0.6132 Remote Similarity NPD6932 Approved
0.6129 Remote Similarity NPD6014 Approved
0.6129 Remote Similarity NPD6012 Approved
0.6129 Remote Similarity NPD6013 Approved
0.6126 Remote Similarity NPD6893 Approved
0.6126 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6121 Remote Similarity NPD7900 Approved
0.6121 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6117 Remote Similarity NPD4243 Approved
0.6111 Remote Similarity NPD7332 Phase 2
0.6107 Remote Similarity NPD5983 Phase 2
0.6103 Remote Similarity NPD5956 Approved
0.6102 Remote Similarity NPD6084 Phase 2
0.6102 Remote Similarity NPD6083 Phase 2
0.6078 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6066 Remote Similarity NPD5141 Approved
0.6048 Remote Similarity NPD6011 Approved
0.6045 Remote Similarity NPD6336 Discontinued
0.6033 Remote Similarity NPD5226 Approved
0.6033 Remote Similarity NPD4633 Approved
0.6033 Remote Similarity NPD5224 Approved
0.6033 Remote Similarity NPD5225 Approved
0.6032 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6019 Remote Similarity NPD6683 Phase 2
0.6017 Remote Similarity NPD5222 Approved
0.6017 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6017 Remote Similarity NPD4697 Phase 3
0.6017 Remote Similarity NPD5221 Approved
0.6016 Remote Similarity NPD4768 Approved
0.6016 Remote Similarity NPD4767 Approved
0.6 Remote Similarity NPD4785 Approved
0.6 Remote Similarity NPD4784 Approved
0.6 Remote Similarity NPD6648 Approved
0.6 Remote Similarity NPD3168 Discontinued
0.5984 Remote Similarity NPD5174 Approved
0.5984 Remote Similarity NPD5175 Approved
0.5968 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5966 Remote Similarity NPD5173 Approved
0.5963 Remote Similarity NPD7509 Discontinued
0.5963 Remote Similarity NPD4748 Discontinued
0.5963 Remote Similarity NPD7799 Discontinued
0.5962 Remote Similarity NPD7150 Approved
0.5962 Remote Similarity NPD7152 Approved
0.5962 Remote Similarity NPD7151 Approved
0.5956 Remote Similarity NPD8336 Approved
0.5956 Remote Similarity NPD8337 Approved
0.595 Remote Similarity NPD5223 Approved
0.5943 Remote Similarity NPD8264 Approved
0.5932 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5922 Remote Similarity NPD6922 Approved
0.5922 Remote Similarity NPD6923 Approved
0.592 Remote Similarity NPD4729 Approved
0.592 Remote Similarity NPD4730 Approved
0.5913 Remote Similarity NPD4753 Phase 2
0.5909 Remote Similarity NPD6898 Phase 1
0.5909 Remote Similarity NPD7741 Discontinued
0.5893 Remote Similarity NPD3133 Approved
0.5893 Remote Similarity NPD3665 Phase 1
0.5893 Remote Similarity NPD3666 Approved
0.5865 Remote Similarity NPD2686 Approved
0.5865 Remote Similarity NPD2687 Approved

Structure

External Identifiers

PubChem CID   11542343
ChEMBL   CHEMBL500552
ZINC  

Physicochemical Properties

Molecular Weight:  778.49
ALogP:  0.0568
MLogP:  4.87
XLogP:  6.642
# Rotatable Bonds:  23
Polar Surface Area:  176.76
# H-Bond Aceptor:  12
# H-Bond Donor:  6
# Rings:  7
# Heavy Atoms:  55

Download Data

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