Natural Product: NPC478105

Natural Product ID:  NPC478105
Common Name:   n.a.
IUPAC Name:   [(3S,6S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate
Synonyms:  
Molecular Formula:   C29H50O10S2.2Na
Standard InCHIKey:  WRKCICNOXDKMFZ-FDVRINDMSA-L
Standard InCHI:  InChI=1S/C29H50O10S2.2Na/c1-17(2)7-10-26(37-19(4)30)18(3)22-8-9-23-21-16-27(39-41(34,35)36)25-15-20(38-40(31,32)33)11-13-29(25,6)24(21)12-14-28(22,23)5;;/h17-18,20-27H,7-16H2,1-6H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/t18-,20-,21-,22+,23-,24-,25?,26+,27-,28+,29+;;/m0../s1
Canonical SMILES:  CC(CC[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OC(=O)C)C.[Na+].[Na+]
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
NPO33662 Tremaster novaecaledonia Species Asterinidae Eukaryota PMID[8145229]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT404 Cell Line CCRF-CEM Homo sapiens EC50 = 13000 nM 8145229
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 > 149000 nM 8145229

  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 NPC478105 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
0.8696 High Similarity NPC477603
0.8493 Intermediate Similarity NPC478103
0.8493 Intermediate Similarity NPC324984
0.8493 Intermediate Similarity NPC477823
0.8493 Intermediate Similarity NPC323900
0.8493 Intermediate Similarity NPC477822
0.8493 Intermediate Similarity NPC477821
0.8493 Intermediate Similarity NPC473552
0.8451 Intermediate Similarity NPC475172
0.8293 Intermediate Similarity NPC478104
0.8267 Intermediate Similarity NPC272359
0.8205 Intermediate Similarity NPC476176
0.8205 Intermediate Similarity NPC477287
0.8182 Intermediate Similarity NPC212453
0.8125 Intermediate Similarity NPC477284
0.8077 Intermediate Similarity NPC471045
0.8077 Intermediate Similarity NPC329117
0.8077 Intermediate Similarity NPC478128
0.8026 Intermediate Similarity NPC478130
0.8 Intermediate Similarity NPC73515
0.7975 Intermediate Similarity NPC220379
0.7949 Intermediate Similarity NPC207010
0.7949 Intermediate Similarity NPC317913
0.7901 Intermediate Similarity NPC60018
0.7901 Intermediate Similarity NPC477286
0.7901 Intermediate Similarity NPC154043
0.7901 Intermediate Similarity NPC202688
0.7901 Intermediate Similarity NPC286719
0.7875 Intermediate Similarity NPC304194
0.7875 Intermediate Similarity NPC261616
0.7857 Intermediate Similarity NPC204173
0.7821 Intermediate Similarity NPC473916
0.7821 Intermediate Similarity NPC4209
0.7821 Intermediate Similarity NPC477601
0.7821 Intermediate Similarity NPC471046
0.7821 Intermediate Similarity NPC477602
0.7805 Intermediate Similarity NPC111582
0.7805 Intermediate Similarity NPC477285
0.7778 Intermediate Similarity NPC190940
0.7763 Intermediate Similarity NPC157422
0.7763 Intermediate Similarity NPC100586
0.7763 Intermediate Similarity NPC109457
0.775 Intermediate Similarity NPC305835
0.775 Intermediate Similarity NPC80891
0.775 Intermediate Similarity NPC201276
0.775 Intermediate Similarity NPC47808
0.7738 Intermediate Similarity NPC477283
0.7722 Intermediate Similarity NPC171658
0.7722 Intermediate Similarity NPC471151
0.7703 Intermediate Similarity NPC476928
0.7692 Intermediate Similarity NPC186851
0.7692 Intermediate Similarity NPC212733
0.7683 Intermediate Similarity NPC61107
0.7683 Intermediate Similarity NPC289486
0.7683 Intermediate Similarity NPC13494
0.7654 Intermediate Similarity NPC474714
0.7654 Intermediate Similarity NPC206735
0.7632 Intermediate Similarity NPC282454
0.7625 Intermediate Similarity NPC224802
0.7625 Intermediate Similarity NPC324700
0.7625 Intermediate Similarity NPC34046
0.7625 Intermediate Similarity NPC80089
0.7625 Intermediate Similarity NPC171426
0.7619 Intermediate Similarity NPC266651
0.759 Intermediate Similarity NPC473742
0.759 Intermediate Similarity NPC15821
0.7564 Intermediate Similarity NPC74639
0.7564 Intermediate Similarity NPC472945
0.7564 Intermediate Similarity NPC280026
0.7564 Intermediate Similarity NPC472944
0.7564 Intermediate Similarity NPC167702
0.7561 Intermediate Similarity NPC58631
0.7558 Intermediate Similarity NPC56777
0.7558 Intermediate Similarity NPC201607
0.7532 Intermediate Similarity NPC252182
0.7532 Intermediate Similarity NPC469940
0.7532 Intermediate Similarity NPC470071
0.7532 Intermediate Similarity NPC126642
0.7532 Intermediate Similarity NPC187471
0.7532 Intermediate Similarity NPC1340
0.7531 Intermediate Similarity NPC320144
0.7529 Intermediate Similarity NPC155531
0.7529 Intermediate Similarity NPC215968
0.75 Intermediate Similarity NPC473336
0.75 Intermediate Similarity NPC298168
0.75 Intermediate Similarity NPC66407
0.75 Intermediate Similarity NPC471044
0.75 Intermediate Similarity NPC319909
0.75 Intermediate Similarity NPC143133
0.747 Intermediate Similarity NPC121121
0.7439 Intermediate Similarity NPC475456
0.7436 Intermediate Similarity NPC109510
0.7412 Intermediate Similarity NPC98270
0.7407 Intermediate Similarity NPC185465
0.7403 Intermediate Similarity NPC251201
0.7403 Intermediate Similarity NPC63588
0.7403 Intermediate Similarity NPC232925
0.7397 Intermediate Similarity NPC114891
0.7381 Intermediate Similarity NPC5280
0.7381 Intermediate Similarity NPC139206
0.7368 Intermediate Similarity NPC472741
0.7349 Intermediate Similarity NPC12933
0.7333 Intermediate Similarity NPC44122
0.7333 Intermediate Similarity NPC142712
0.7326 Intermediate Similarity NPC168231
0.7326 Intermediate Similarity NPC103782
0.7326 Intermediate Similarity NPC114378
0.7326 Intermediate Similarity NPC323958
0.7317 Intermediate Similarity NPC73013
0.7317 Intermediate Similarity NPC474132
0.7308 Intermediate Similarity NPC131506
0.7308 Intermediate Similarity NPC157777
0.7308 Intermediate Similarity NPC473279
0.7308 Intermediate Similarity NPC127094
0.7308 Intermediate Similarity NPC195530
0.7303 Intermediate Similarity NPC473066
0.7294 Intermediate Similarity NPC239362
0.7294 Intermediate Similarity NPC469878
0.7294 Intermediate Similarity NPC320824
0.7294 Intermediate Similarity NPC299963
0.7294 Intermediate Similarity NPC475509
0.7284 Intermediate Similarity NPC474574
0.7284 Intermediate Similarity NPC477918
0.7284 Intermediate Similarity NPC64081
0.7273 Intermediate Similarity NPC477820
0.7273 Intermediate Similarity NPC472234
0.7273 Intermediate Similarity NPC247312
0.7273 Intermediate Similarity NPC107919
0.7273 Intermediate Similarity NPC472233
0.7273 Intermediate Similarity NPC271974
0.7262 Intermediate Similarity NPC30583
0.7262 Intermediate Similarity NPC472504
0.7262 Intermediate Similarity NPC208912
0.7262 Intermediate Similarity NPC477599
0.7262 Intermediate Similarity NPC2096
0.726 Intermediate Similarity NPC83088
0.726 Intermediate Similarity NPC71460
0.726 Intermediate Similarity NPC218585
0.726 Intermediate Similarity NPC148174
0.725 Intermediate Similarity NPC477934
0.7237 Intermediate Similarity NPC473230
0.7237 Intermediate Similarity NPC475884
0.7237 Intermediate Similarity NPC48079
0.7234 Intermediate Similarity NPC478106
0.7222 Intermediate Similarity NPC473678
0.7215 Intermediate Similarity NPC232112
0.7215 Intermediate Similarity NPC470610
0.72 Intermediate Similarity NPC474380
0.72 Intermediate Similarity NPC41577
0.72 Intermediate Similarity NPC473276
0.7195 Intermediate Similarity NPC243594
0.7195 Intermediate Similarity NPC31031
0.7191 Intermediate Similarity NPC77756
0.7191 Intermediate Similarity NPC10274
0.7179 Intermediate Similarity NPC192192
0.7179 Intermediate Similarity NPC477929
0.7176 Intermediate Similarity NPC213737
0.7176 Intermediate Similarity NPC471037
0.7176 Intermediate Similarity NPC474284
0.7176 Intermediate Similarity NPC478054
0.7176 Intermediate Similarity NPC474253
0.7176 Intermediate Similarity NPC475820
0.7176 Intermediate Similarity NPC474346
0.716 Intermediate Similarity NPC477933
0.716 Intermediate Similarity NPC477932
0.7159 Intermediate Similarity NPC160304
0.7159 Intermediate Similarity NPC4309
0.7143 Intermediate Similarity NPC191915
0.7143 Intermediate Similarity NPC474870
0.7143 Intermediate Similarity NPC151214
0.7143 Intermediate Similarity NPC470154
0.7143 Intermediate Similarity NPC271572
0.7126 Intermediate Similarity NPC472272
0.7126 Intermediate Similarity NPC131365
0.7126 Intermediate Similarity NPC474970
0.7125 Intermediate Similarity NPC477508
0.7125 Intermediate Similarity NPC55508
0.7125 Intermediate Similarity NPC304499
0.7125 Intermediate Similarity NPC48795
0.7111 Intermediate Similarity NPC52756
0.7111 Intermediate Similarity NPC160506
0.7111 Intermediate Similarity NPC473637
0.7111 Intermediate Similarity NPC476668
0.7111 Intermediate Similarity NPC219516
0.7108 Intermediate Similarity NPC81074
0.7108 Intermediate Similarity NPC44083
0.7108 Intermediate Similarity NPC477282
0.7108 Intermediate Similarity NPC153987
0.7093 Intermediate Similarity NPC478102
0.7093 Intermediate Similarity NPC175419
0.7093 Intermediate Similarity NPC473299
0.7089 Intermediate Similarity NPC151018
0.7089 Intermediate Similarity NPC320549
0.7089 Intermediate Similarity NPC156277
0.7089 Intermediate Similarity NPC58057
0.7089 Intermediate Similarity NPC197701
0.7089 Intermediate Similarity NPC8004
0.7089 Intermediate Similarity NPC127283
0.7073 Intermediate Similarity NPC474404
0.7073 Intermediate Similarity NPC133596

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC478105 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
0.7949 Intermediate Similarity NPD6116 Phase 1
0.7821 Intermediate Similarity NPD6117 Approved
0.7625 Intermediate Similarity NPD6697 Approved
0.7625 Intermediate Similarity NPD6118 Approved
0.7625 Intermediate Similarity NPD6114 Approved
0.7625 Intermediate Similarity NPD6115 Approved
0.7564 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7532 Intermediate Similarity NPD5777 Approved
0.7273 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD8035 Phase 2
0.7111 Intermediate Similarity NPD8034 Phase 2
0.7089 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7089 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.6988 Remote Similarity NPD5364 Discontinued
0.6875 Remote Similarity NPD6081 Approved
0.6835 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6835 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6829 Remote Similarity NPD3702 Approved
0.6824 Remote Similarity NPD6928 Phase 2
0.6818 Remote Similarity NPD7520 Clinical (unspecified phase)
0.675 Remote Similarity NPD4787 Phase 1
0.6709 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6709 Remote Similarity NPD5360 Phase 3
0.6667 Remote Similarity NPD4224 Phase 2
0.6628 Remote Similarity NPD7525 Registered
0.6627 Remote Similarity NPD3703 Phase 2
0.6543 Remote Similarity NPD4244 Approved
0.6543 Remote Similarity NPD4245 Approved
0.6543 Remote Similarity NPD4789 Approved
0.6489 Remote Similarity NPD6399 Phase 3
0.642 Remote Similarity NPD3698 Phase 2
0.6344 Remote Similarity NPD6051 Approved
0.6329 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6327 Remote Similarity NPD7638 Approved
0.6316 Remote Similarity NPD8171 Discontinued
0.6277 Remote Similarity NPD6700 Approved
0.6277 Remote Similarity NPD6701 Clinical (unspecified phase)
0.6265 Remote Similarity NPD4758 Discontinued
0.6263 Remote Similarity NPD7639 Approved
0.6263 Remote Similarity NPD7640 Approved
0.625 Remote Similarity NPD7900 Approved
0.625 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6237 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6237 Remote Similarity NPD5737 Approved
0.6237 Remote Similarity NPD6672 Approved
0.6211 Remote Similarity NPD6703 Approved
0.6211 Remote Similarity NPD6702 Approved
0.6207 Remote Similarity NPD3671 Phase 1
0.6196 Remote Similarity NPD7334 Approved
0.6196 Remote Similarity NPD6409 Approved
0.6196 Remote Similarity NPD5330 Approved
0.6196 Remote Similarity NPD7146 Approved
0.6196 Remote Similarity NPD6684 Approved
0.6196 Remote Similarity NPD8308 Discontinued
0.6196 Remote Similarity NPD7521 Approved
0.6154 Remote Similarity NPD3668 Phase 3
0.6139 Remote Similarity NPD7632 Discontinued
0.6117 Remote Similarity NPD6675 Approved
0.6117 Remote Similarity NPD7128 Approved
0.6117 Remote Similarity NPD6402 Approved
0.6117 Remote Similarity NPD5739 Approved
0.61 Remote Similarity NPD8418 Phase 2
0.6095 Remote Similarity NPD6373 Approved
0.6095 Remote Similarity NPD6372 Approved
0.6082 Remote Similarity NPD7748 Approved
0.6064 Remote Similarity NPD6903 Approved
0.6061 Remote Similarity NPD7902 Approved
0.602 Remote Similarity NPD7991 Discontinued
0.602 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6019 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6 Remote Similarity NPD6899 Approved
0.6 Remote Similarity NPD6881 Approved
0.6 Remote Similarity NPD7320 Approved
0.5981 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5981 Remote Similarity NPD6650 Approved
0.5981 Remote Similarity NPD6649 Approved
0.5962 Remote Similarity NPD6008 Approved
0.5926 Remote Similarity NPD8297 Approved
0.5926 Remote Similarity NPD6882 Approved
0.5922 Remote Similarity NPD7912 Approved
0.5922 Remote Similarity NPD7986 Approved
0.5922 Remote Similarity NPD7987 Approved
0.5922 Remote Similarity NPD7911 Approved
0.5909 Remote Similarity NPD8143 Approved
0.5909 Remote Similarity NPD8144 Approved
0.5905 Remote Similarity NPD5701 Approved
0.5905 Remote Similarity NPD5697 Approved
0.59 Remote Similarity NPD7920 Phase 3
0.59 Remote Similarity NPD7919 Phase 3
0.5888 Remote Similarity NPD7102 Approved
0.5888 Remote Similarity NPD7290 Approved
0.5888 Remote Similarity NPD6883 Approved
0.5876 Remote Similarity NPD7515 Phase 2
0.587 Remote Similarity NPD3670 Clinical (unspecified phase)
0.587 Remote Similarity NPD3669 Approved
0.5862 Remote Similarity NPD6942 Approved
0.5862 Remote Similarity NPD7339 Approved
0.5851 Remote Similarity NPD6098 Approved
0.5849 Remote Similarity NPD6011 Approved
0.5842 Remote Similarity NPD8088 Phase 1
0.5833 Remote Similarity NPD6847 Approved
0.5833 Remote Similarity NPD8130 Phase 1
0.5833 Remote Similarity NPD6080 Approved
0.5833 Remote Similarity NPD6869 Approved
0.5833 Remote Similarity NPD6673 Approved
0.5833 Remote Similarity NPD6617 Approved
0.5833 Remote Similarity NPD6904 Approved
0.5833 Remote Similarity NPD5328 Approved
0.581 Remote Similarity NPD8040 Discontinued
0.5806 Remote Similarity NPD4786 Approved
0.5804 Remote Similarity NPD7327 Approved
0.5804 Remote Similarity NPD7328 Approved
0.5794 Remote Similarity NPD6014 Approved
0.5794 Remote Similarity NPD6013 Approved
0.5794 Remote Similarity NPD6012 Approved
0.5778 Remote Similarity NPD7645 Phase 2
0.5765 Remote Similarity NPD2686 Approved
0.5765 Remote Similarity NPD2687 Approved
0.5765 Remote Similarity NPD2254 Approved
0.5755 Remote Similarity NPD7990 Approved
0.5755 Remote Similarity NPD7989 Approved
0.5755 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5752 Remote Similarity NPD7516 Approved
0.5743 Remote Similarity NPD6084 Phase 2
0.5743 Remote Similarity NPD6083 Phase 2
0.5727 Remote Similarity NPD8133 Approved
0.5714 Remote Similarity NPD229 Approved
0.5714 Remote Similarity NPD6705 Phase 1
0.5714 Remote Similarity NPD6079 Approved
0.5714 Remote Similarity NPD586 Phase 1
0.5702 Remote Similarity NPD8294 Approved
0.5702 Remote Similarity NPD8377 Approved
0.5699 Remote Similarity NPD4788 Approved
0.5684 Remote Similarity NPD3618 Phase 1
0.5657 Remote Similarity NPD4202 Approved
0.5652 Remote Similarity NPD8380 Approved
0.5652 Remote Similarity NPD8378 Approved
0.5652 Remote Similarity NPD1779 Approved
0.5652 Remote Similarity NPD1780 Approved
0.5652 Remote Similarity NPD8296 Approved
0.5652 Remote Similarity NPD8379 Approved
0.5652 Remote Similarity NPD8033 Approved
0.5652 Remote Similarity NPD8335 Approved
0.5625 Remote Similarity NPD6940 Discontinued
0.5618 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5607 Remote Similarity NPD5954 Clinical (unspecified phase)
0.56 Remote Similarity NPD6001 Approved

Structure

External Identifiers

PubChem CID   76322291
ChEMBL   CHEMBL3138303
ZINC  

Physicochemical Properties

Molecular Weight:  620.27
ALogP:  -0.9882
MLogP:  3.33
XLogP:  5.759
# Rotatable Bonds:  19
Polar Surface Area:  175.92
# H-Bond Aceptor:  10
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  41

Download Data

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