Natural Product: NPC478103

Natural Product ID:  NPC478103
Common Name:   n.a.
IUPAC Name:   [(3S,6S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-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:   C27H48O9S2.2Na
Standard InCHIKey:  PTUWJUWEMVHAGL-BKABLSRWSA-L
Standard InCHI:  InChI=1S/C27H48O9S2.2Na/c1-16(2)6-9-24(28)17(3)20-7-8-21-19-15-25(36-38(32,33)34)23-14-18(35-37(29,30)31)10-12-27(23,5)22(19)11-13-26(20,21)4;;/h16-25,28H,6-15H2,1-5H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t17-,18-,19-,20+,21-,22-,23?,24+,25-,26+,27+;;/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)O)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 = 48000 nM 8145229
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 > 160000 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 NPC478103 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
0.942 High Similarity NPC478130
0.9155 High Similarity NPC473916
0.9155 High Similarity NPC477602
0.9155 High Similarity NPC477601
0.9091 High Similarity NPC477603
0.8857 High Similarity NPC323900
0.8857 High Similarity NPC477823
0.8857 High Similarity NPC324984
0.8857 High Similarity NPC473552
0.8857 High Similarity NPC477822
0.8857 High Similarity NPC477821
0.8841 High Similarity NPC66407
0.8824 High Similarity NPC475172
0.8788 High Similarity NPC114891
0.8714 High Similarity NPC232925
0.8714 High Similarity NPC251201
0.8714 High Similarity NPC63588
0.8696 High Similarity NPC472741
0.8676 High Similarity NPC44122
0.8676 High Similarity NPC142712
0.8636 High Similarity NPC71460
0.8636 High Similarity NPC218585
0.8636 High Similarity NPC148174
0.8592 High Similarity NPC109457
0.8592 High Similarity NPC100586
0.8592 High Similarity NPC187471
0.8592 High Similarity NPC1340
0.8592 High Similarity NPC157422
0.8592 High Similarity NPC252182
0.8592 High Similarity NPC470071
0.8592 High Similarity NPC127094
0.8571 High Similarity NPC477820
0.8571 High Similarity NPC107919
0.8551 High Similarity NPC48079
0.8551 High Similarity NPC473230
0.8551 High Similarity NPC475884
0.8529 High Similarity NPC473276
0.8529 High Similarity NPC41577
0.8529 High Similarity NPC474380
0.8493 Intermediate Similarity NPC478105
0.8472 Intermediate Similarity NPC470610
0.8451 Intermediate Similarity NPC192192
0.8451 Intermediate Similarity NPC282454
0.8442 Intermediate Similarity NPC477599
0.8382 Intermediate Similarity NPC167995
0.8382 Intermediate Similarity NPC281540
0.8382 Intermediate Similarity NPC69149
0.8382 Intermediate Similarity NPC159654
0.8382 Intermediate Similarity NPC118937
0.8356 Intermediate Similarity NPC304499
0.8356 Intermediate Similarity NPC48795
0.8333 Intermediate Similarity NPC478054
0.831 Intermediate Similarity NPC241085
0.831 Intermediate Similarity NPC254037
0.831 Intermediate Similarity NPC129829
0.831 Intermediate Similarity NPC299948
0.831 Intermediate Similarity NPC470830
0.8243 Intermediate Similarity NPC196136
0.8243 Intermediate Similarity NPC158208
0.8243 Intermediate Similarity NPC317242
0.8243 Intermediate Similarity NPC243027
0.8228 Intermediate Similarity NPC478102
0.8219 Intermediate Similarity NPC153719
0.8194 Intermediate Similarity NPC231945
0.8182 Intermediate Similarity NPC476735
0.8133 Intermediate Similarity NPC163597
0.8108 Intermediate Similarity NPC10476
0.8108 Intermediate Similarity NPC192501
0.8108 Intermediate Similarity NPC228994
0.8082 Intermediate Similarity NPC195530
0.8082 Intermediate Similarity NPC157777
0.8082 Intermediate Similarity NPC131506
0.8082 Intermediate Similarity NPC473279
0.8056 Intermediate Similarity NPC99264
0.8028 Intermediate Similarity NPC63190
0.8026 Intermediate Similarity NPC105208
0.8026 Intermediate Similarity NPC302578
0.8026 Intermediate Similarity NPC64081
0.8026 Intermediate Similarity NPC128951
0.8026 Intermediate Similarity NPC474574
0.8026 Intermediate Similarity NPC192046
0.8026 Intermediate Similarity NPC207010
0.8026 Intermediate Similarity NPC477227
0.8026 Intermediate Similarity NPC185915
0.8026 Intermediate Similarity NPC317913
0.8 Intermediate Similarity NPC472946
0.8 Intermediate Similarity NPC3403
0.8 Intermediate Similarity NPC320824
0.7973 Intermediate Similarity NPC232112
0.7973 Intermediate Similarity NPC472341
0.7973 Intermediate Similarity NPC473238
0.7927 Intermediate Similarity NPC477600
0.7922 Intermediate Similarity NPC478128
0.7922 Intermediate Similarity NPC67657
0.7922 Intermediate Similarity NPC301707
0.7922 Intermediate Similarity NPC18857
0.7922 Intermediate Similarity NPC147993
0.7922 Intermediate Similarity NPC329117
0.7895 Intermediate Similarity NPC86305
0.7895 Intermediate Similarity NPC14112
0.7895 Intermediate Similarity NPC4209
0.7867 Intermediate Similarity NPC477508
0.7838 Intermediate Similarity NPC58057
0.7838 Intermediate Similarity NPC111234
0.7838 Intermediate Similarity NPC151018
0.7838 Intermediate Similarity NPC320549
0.7838 Intermediate Similarity NPC156277
0.7821 Intermediate Similarity NPC287452
0.7821 Intermediate Similarity NPC81074
0.7821 Intermediate Similarity NPC474132
0.7821 Intermediate Similarity NPC477282
0.7808 Intermediate Similarity NPC470833
0.7792 Intermediate Similarity NPC11907
0.7792 Intermediate Similarity NPC476233
0.7792 Intermediate Similarity NPC475031
0.7792 Intermediate Similarity NPC133596
0.7763 Intermediate Similarity NPC195155
0.7763 Intermediate Similarity NPC270306
0.7763 Intermediate Similarity NPC212733
0.7763 Intermediate Similarity NPC185536
0.7763 Intermediate Similarity NPC104387
0.7763 Intermediate Similarity NPC231256
0.7763 Intermediate Similarity NPC212879
0.7763 Intermediate Similarity NPC230704
0.7763 Intermediate Similarity NPC174964
0.7763 Intermediate Similarity NPC240235
0.7763 Intermediate Similarity NPC97534
0.7763 Intermediate Similarity NPC231680
0.7763 Intermediate Similarity NPC273366
0.7763 Intermediate Similarity NPC70982
0.7763 Intermediate Similarity NPC91387
0.7763 Intermediate Similarity NPC178383
0.7761 Intermediate Similarity NPC236588
0.7761 Intermediate Similarity NPC135438
0.7746 Intermediate Similarity NPC243469
0.7746 Intermediate Similarity NPC260116
0.7746 Intermediate Similarity NPC190827
0.7746 Intermediate Similarity NPC475943
0.7746 Intermediate Similarity NPC80463
0.7722 Intermediate Similarity NPC78545
0.7722 Intermediate Similarity NPC236237
0.7722 Intermediate Similarity NPC102253
0.7722 Intermediate Similarity NPC322313
0.7722 Intermediate Similarity NPC71535
0.7714 Intermediate Similarity NPC290791
0.7714 Intermediate Similarity NPC209686
0.7714 Intermediate Similarity NPC292419
0.7714 Intermediate Similarity NPC249078
0.7714 Intermediate Similarity NPC236099
0.7703 Intermediate Similarity NPC45296
0.7692 Intermediate Similarity NPC477819
0.7692 Intermediate Similarity NPC34046
0.7692 Intermediate Similarity NPC477817
0.7692 Intermediate Similarity NPC80089
0.7692 Intermediate Similarity NPC138621
0.7692 Intermediate Similarity NPC171426
0.7692 Intermediate Similarity NPC6978
0.7692 Intermediate Similarity NPC224802
0.7692 Intermediate Similarity NPC244385
0.7692 Intermediate Similarity NPC471045
0.7692 Intermediate Similarity NPC471769
0.7692 Intermediate Similarity NPC324700
0.7692 Intermediate Similarity NPC167037
0.7671 Intermediate Similarity NPC474756
0.7662 Intermediate Similarity NPC472487
0.7662 Intermediate Similarity NPC278091
0.7662 Intermediate Similarity NPC5767
0.7662 Intermediate Similarity NPC470145
0.7662 Intermediate Similarity NPC78067
0.7662 Intermediate Similarity NPC91573
0.7662 Intermediate Similarity NPC475742
0.7662 Intermediate Similarity NPC93662
0.7662 Intermediate Similarity NPC472486
0.7632 Intermediate Similarity NPC25511
0.7632 Intermediate Similarity NPC280026
0.7632 Intermediate Similarity NPC5046
0.7632 Intermediate Similarity NPC62657
0.7632 Intermediate Similarity NPC196358
0.7632 Intermediate Similarity NPC254509
0.7632 Intermediate Similarity NPC192638
0.7632 Intermediate Similarity NPC472503
0.7632 Intermediate Similarity NPC475458
0.7632 Intermediate Similarity NPC254340
0.7632 Intermediate Similarity NPC49168
0.7632 Intermediate Similarity NPC167702
0.7632 Intermediate Similarity NPC308440
0.7632 Intermediate Similarity NPC145552
0.7625 Intermediate Similarity NPC469745
0.7625 Intermediate Similarity NPC73515
0.76 Intermediate Similarity NPC126642
0.76 Intermediate Similarity NPC127283
0.76 Intermediate Similarity NPC89310
0.76 Intermediate Similarity NPC8004
0.7595 Intermediate Similarity NPC320144
0.7595 Intermediate Similarity NPC476176
0.7595 Intermediate Similarity NPC80530
0.7595 Intermediate Similarity NPC80891
0.7595 Intermediate Similarity NPC273410
0.7595 Intermediate Similarity NPC201276
0.7595 Intermediate Similarity NPC220379

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC478103 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
0.8571 High Similarity NPD4267 Clinical (unspecified phase)
0.8026 Intermediate Similarity NPD6116 Phase 1
0.7945 Intermediate Similarity NPD4787 Phase 1
0.7895 Intermediate Similarity NPD6117 Approved
0.7838 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7838 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7722 Intermediate Similarity NPD7525 Registered
0.7692 Intermediate Similarity NPD6114 Approved
0.7692 Intermediate Similarity NPD6697 Approved
0.7692 Intermediate Similarity NPD6115 Approved
0.7692 Intermediate Similarity NPD6118 Approved
0.7632 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7568 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7568 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7468 Intermediate Similarity NPD5364 Discontinued
0.7308 Intermediate Similarity NPD3703 Phase 2
0.7284 Intermediate Similarity NPD6928 Phase 2
0.7241 Intermediate Similarity NPD6700 Approved
0.7241 Intermediate Similarity NPD6701 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD4244 Approved
0.7237 Intermediate Similarity NPD4245 Approved
0.7237 Intermediate Similarity NPD4789 Approved
0.72 Intermediate Similarity NPD5360 Phase 3
0.72 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7159 Intermediate Similarity NPD6702 Approved
0.7159 Intermediate Similarity NPD6703 Approved
0.7105 Intermediate Similarity NPD3698 Phase 2
0.7027 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.6875 Remote Similarity NPD7339 Approved
0.6875 Remote Similarity NPD6942 Approved
0.686 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6829 Remote Similarity NPD3671 Phase 1
0.6774 Remote Similarity NPD7919 Phase 3
0.6774 Remote Similarity NPD7920 Phase 3
0.6753 Remote Similarity NPD6705 Phase 1
0.6709 Remote Similarity NPD4758 Discontinued
0.6709 Remote Similarity NPD6081 Approved
0.6703 Remote Similarity NPD8171 Discontinued
0.6702 Remote Similarity NPD8088 Phase 1
0.6593 Remote Similarity NPD8035 Phase 2
0.6593 Remote Similarity NPD8034 Phase 2
0.6585 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6548 Remote Similarity NPD7645 Phase 2
0.6515 Remote Similarity NPD385 Approved
0.6515 Remote Similarity NPD384 Approved
0.6494 Remote Similarity NPD4224 Phase 2
0.6471 Remote Similarity NPD4748 Discontinued
0.6374 Remote Similarity NPD5328 Approved
0.6364 Remote Similarity NPD4786 Approved
0.6341 Remote Similarity NPD6924 Approved
0.6341 Remote Similarity NPD6926 Approved
0.6296 Remote Similarity NPD5777 Approved
0.6265 Remote Similarity NPD3702 Approved
0.625 Remote Similarity NPD4788 Approved
0.6237 Remote Similarity NPD6079 Approved
0.6222 Remote Similarity NPD3618 Phase 1
0.6211 Remote Similarity NPD7991 Discontinued
0.619 Remote Similarity NPD6933 Approved
0.618 Remote Similarity NPD3668 Phase 3
0.617 Remote Similarity NPD4202 Approved
0.6136 Remote Similarity NPD3667 Approved
0.6122 Remote Similarity NPD8418 Phase 2
0.6098 Remote Similarity NPD7151 Approved
0.6098 Remote Similarity NPD4243 Approved
0.6098 Remote Similarity NPD7152 Approved
0.6098 Remote Similarity NPD7150 Approved
0.6092 Remote Similarity NPD7509 Discontinued
0.6082 Remote Similarity NPD4755 Approved
0.6049 Remote Similarity NPD6923 Approved
0.6049 Remote Similarity NPD6922 Approved
0.6044 Remote Similarity NPD8308 Discontinued
0.604 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6026 Remote Similarity NPD371 Approved
0.602 Remote Similarity NPD7638 Approved
0.6 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6 Remote Similarity NPD6399 Phase 3
0.5979 Remote Similarity NPD5221 Approved
0.5979 Remote Similarity NPD5222 Approved
0.5979 Remote Similarity NPD4697 Phase 3
0.5979 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5978 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5977 Remote Similarity NPD6929 Approved
0.5976 Remote Similarity NPD7144 Approved
0.5976 Remote Similarity NPD7143 Approved
0.596 Remote Similarity NPD7639 Approved
0.596 Remote Similarity NPD4700 Approved
0.596 Remote Similarity NPD5285 Approved
0.596 Remote Similarity NPD4696 Approved
0.596 Remote Similarity NPD5286 Approved
0.596 Remote Similarity NPD7640 Approved
0.5952 Remote Similarity NPD4785 Approved
0.5952 Remote Similarity NPD4784 Approved
0.5941 Remote Similarity NPD4754 Approved
0.5918 Remote Similarity NPD5173 Approved
0.5909 Remote Similarity NPD6930 Phase 2
0.5909 Remote Similarity NPD6931 Approved
0.59 Remote Similarity NPD5223 Approved
0.5895 Remote Similarity NPD7515 Phase 2
0.5889 Remote Similarity NPD6695 Phase 3
0.5859 Remote Similarity NPD5290 Discontinued
0.5842 Remote Similarity NPD5226 Approved
0.5842 Remote Similarity NPD4633 Approved
0.5842 Remote Similarity NPD5211 Phase 2
0.5842 Remote Similarity NPD5225 Approved
0.5842 Remote Similarity NPD7632 Discontinued
0.5842 Remote Similarity NPD5224 Approved
0.5825 Remote Similarity NPD5739 Approved
0.5825 Remote Similarity NPD6675 Approved
0.5825 Remote Similarity NPD7128 Approved
0.5825 Remote Similarity NPD4768 Approved
0.5825 Remote Similarity NPD6402 Approved
0.5825 Remote Similarity NPD4767 Approved
0.5824 Remote Similarity NPD3665 Phase 1
0.5824 Remote Similarity NPD3133 Approved
0.5824 Remote Similarity NPD3666 Approved
0.581 Remote Similarity NPD6372 Approved
0.581 Remote Similarity NPD6373 Approved
0.5784 Remote Similarity NPD5175 Approved
0.5784 Remote Similarity NPD5174 Approved
0.5765 Remote Similarity NPD1810 Approved
0.5765 Remote Similarity NPD1811 Approved
0.5747 Remote Similarity NPD6932 Approved
0.5747 Remote Similarity NPD6925 Approved
0.5747 Remote Similarity NPD5776 Phase 2
0.5733 Remote Similarity NPD586 Phase 1
0.5728 Remote Similarity NPD5141 Approved
0.5714 Remote Similarity NPD7320 Approved
0.5714 Remote Similarity NPD6899 Approved
0.5714 Remote Similarity NPD6881 Approved
0.5714 Remote Similarity NPD4729 Approved
0.5714 Remote Similarity NPD4730 Approved
0.5701 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5701 Remote Similarity NPD6649 Approved
0.5701 Remote Similarity NPD6650 Approved
0.5698 Remote Similarity NPD5275 Approved
0.5698 Remote Similarity NPD4190 Phase 3
0.5684 Remote Similarity NPD4753 Phase 2
0.5682 Remote Similarity NPD7145 Approved
0.5673 Remote Similarity NPD6920 Discontinued
0.5672 Remote Similarity NPD1462 Approved
0.5652 Remote Similarity NPD386 Approved
0.5652 Remote Similarity NPD388 Approved
0.5648 Remote Similarity NPD6882 Approved
0.5648 Remote Similarity NPD8297 Approved
0.5638 Remote Similarity NPD7524 Approved
0.5638 Remote Similarity NPD7750 Discontinued
0.5619 Remote Similarity NPD5697 Approved
0.5619 Remote Similarity NPD5701 Approved
0.5618 Remote Similarity NPD4195 Approved
0.5618 Remote Similarity NPD6683 Phase 2
0.5612 Remote Similarity NPD7748 Approved
0.5607 Remote Similarity NPD5134 Clinical (unspecified phase)
0.5607 Remote Similarity NPD7102 Approved
0.5607 Remote Similarity NPD5247 Approved
0.5607 Remote Similarity NPD5135 Approved
0.5607 Remote Similarity NPD5249 Phase 3
0.5607 Remote Similarity NPD7290 Approved
0.5607 Remote Similarity NPD5250 Approved
0.5607 Remote Similarity NPD6883 Approved
0.5607 Remote Similarity NPD5251 Approved
0.5607 Remote Similarity NPD5248 Approved
0.5606 Remote Similarity NPD1460 Approved
0.56 Remote Similarity NPD7902 Approved

Structure

External Identifiers

PubChem CID   76314977
ChEMBL   CHEMBL3138015
ZINC  

Physicochemical Properties

Molecular Weight:  578.26
ALogP:  -1.3673
MLogP:  3.22
XLogP:  5.019
# Rotatable Bonds:  17
Polar Surface Area:  169.85
# H-Bond Aceptor:  9
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  38

Download Data

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