Natural Product: NPC48795

Natural Product ID:  NPC48795
Common Name:   Certonardosterol N1
IUPAC Name:   (3S,5S,6S,8R,9S,10R,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15,16-tetrol
Synonyms:   Certonardosterol N1
Molecular Formula:   C29H52O5
Standard InCHIKey:  CQDRJWAYTUMGAI-OJGOSNDTSA-N
Standard InCHI:  InChI=1S/C29H52O5/c1-16(2)18(10-13-30)7-6-17(3)24-26(33)27(34)25-20-15-23(32)22-14-19(31)8-11-28(22,4)21(20)9-12-29(24,25)5/h16-27,30-34H,6-15H2,1-5H3/t17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27+,28-,29-/m1/s1
Canonical SMILES:  OCC[C@H](C(C)C)CC[C@H]([C@H]1[C@@H](O)[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)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
NPO7293 Certonardoa semiregularis Species Ophidiasteridae Eukaryota PMID[15104487]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT148 Cell Line HCT-15 Homo sapiens ED50 = 1.25 ug/ml 17850214
NPT574 Cell Line XF498 Homo sapiens ED50 = 0.43 ug/ml 17850214
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 = 0.4 ug/ml Open TG-GATES in vivo data: Hematology
NPT146 Cell Line SK-OV-3 Homo sapiens ED50 = 0.9 ug/ml 24262883
NPT81 Cell Line A549 Homo sapiens ED50 = 0.82 ug/ml 24262883

  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 NPC48795 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
0.9853 High Similarity NPC470610
0.9577 High Similarity NPC185915
0.9571 High Similarity NPC317242
0.9565 High Similarity NPC153719
0.9559 High Similarity NPC232925
0.9559 High Similarity NPC251201
0.9559 High Similarity NPC63588
0.9444 High Similarity NPC67657
0.9444 High Similarity NPC18857
0.9437 High Similarity NPC163597
0.9412 High Similarity NPC477820
0.9315 High Similarity NPC287452
0.9306 High Similarity NPC105208
0.9306 High Similarity NPC128951
0.9306 High Similarity NPC302578
0.9306 High Similarity NPC192046
0.9306 High Similarity NPC477227
0.9155 High Similarity NPC304499
0.913 High Similarity NPC66407
0.9028 High Similarity NPC196136
0.9028 High Similarity NPC243027
0.9028 High Similarity NPC158208
0.8971 High Similarity NPC44122
0.8889 High Similarity NPC10476
0.8889 High Similarity NPC192501
0.8889 High Similarity NPC228994
0.8873 High Similarity NPC1340
0.8873 High Similarity NPC187471
0.8873 High Similarity NPC252182
0.8873 High Similarity NPC127094
0.8873 High Similarity NPC470071
0.8857 High Similarity NPC107919
0.8841 High Similarity NPC63190
0.8831 High Similarity NPC478054
0.8784 High Similarity NPC64081
0.8784 High Similarity NPC474574
0.8732 High Similarity NPC192192
0.8701 High Similarity NPC475388
0.8676 High Similarity NPC281540
0.8676 High Similarity NPC118937
0.8676 High Similarity NPC159654
0.8676 High Similarity NPC167995
0.8667 High Similarity NPC147993
0.8649 High Similarity NPC477601
0.8649 High Similarity NPC473916
0.8649 High Similarity NPC477602
0.8592 High Similarity NPC241085
0.8592 High Similarity NPC129829
0.8592 High Similarity NPC470830
0.8592 High Similarity NPC254037
0.8592 High Similarity NPC299948
0.8592 High Similarity NPC470833
0.8553 High Similarity NPC81074
0.8553 High Similarity NPC477282
0.8553 High Similarity NPC269333
0.8551 High Similarity NPC243469
0.8551 High Similarity NPC190827
0.8551 High Similarity NPC475943
0.8533 High Similarity NPC476233
0.8533 High Similarity NPC11907
0.8533 High Similarity NPC133596
0.8529 High Similarity NPC236099
0.8529 High Similarity NPC209686
0.8529 High Similarity NPC249078
0.8529 High Similarity NPC114891
0.8514 High Similarity NPC91387
0.8514 High Similarity NPC270306
0.8514 High Similarity NPC231680
0.8481 Intermediate Similarity NPC255882
0.8472 Intermediate Similarity NPC231945
0.8462 Intermediate Similarity NPC470611
0.8451 Intermediate Similarity NPC474756
0.8451 Intermediate Similarity NPC472741
0.8442 Intermediate Similarity NPC71535
0.8442 Intermediate Similarity NPC470609
0.8442 Intermediate Similarity NPC78545
0.8429 Intermediate Similarity NPC142712
0.8421 Intermediate Similarity NPC471045
0.8421 Intermediate Similarity NPC477819
0.8421 Intermediate Similarity NPC477817
0.84 Intermediate Similarity NPC470145
0.8382 Intermediate Similarity NPC148174
0.8382 Intermediate Similarity NPC218585
0.8382 Intermediate Similarity NPC71460
0.8378 Intermediate Similarity NPC475458
0.8375 Intermediate Similarity NPC266651
0.8375 Intermediate Similarity NPC273290
0.8375 Intermediate Similarity NPC232044
0.8356 Intermediate Similarity NPC131506
0.8356 Intermediate Similarity NPC157777
0.8356 Intermediate Similarity NPC109457
0.8356 Intermediate Similarity NPC478103
0.8356 Intermediate Similarity NPC157422
0.8356 Intermediate Similarity NPC100586
0.8333 Intermediate Similarity NPC99264
0.8333 Intermediate Similarity NPC469745
0.8312 Intermediate Similarity NPC476176
0.831 Intermediate Similarity NPC473230
0.831 Intermediate Similarity NPC475884
0.831 Intermediate Similarity NPC48079
0.8286 Intermediate Similarity NPC474380
0.8286 Intermediate Similarity NPC41577
0.8286 Intermediate Similarity NPC473276
0.8286 Intermediate Similarity NPC472946
0.8272 Intermediate Similarity NPC476727
0.8272 Intermediate Similarity NPC476726
0.8272 Intermediate Similarity NPC121981
0.8272 Intermediate Similarity NPC471240
0.8272 Intermediate Similarity NPC472272
0.8267 Intermediate Similarity NPC139765
0.8267 Intermediate Similarity NPC131584
0.825 Intermediate Similarity NPC227260
0.8243 Intermediate Similarity NPC472341
0.8243 Intermediate Similarity NPC473238
0.8228 Intermediate Similarity NPC60018
0.8228 Intermediate Similarity NPC296734
0.8228 Intermediate Similarity NPC121121
0.8228 Intermediate Similarity NPC154043
0.8228 Intermediate Similarity NPC202688
0.8219 Intermediate Similarity NPC282454
0.8205 Intermediate Similarity NPC16449
0.8193 Intermediate Similarity NPC102725
0.8171 Intermediate Similarity NPC210658
0.8171 Intermediate Similarity NPC474657
0.8171 Intermediate Similarity NPC186145
0.8171 Intermediate Similarity NPC161928
0.8143 Intermediate Similarity NPC69149
0.8133 Intermediate Similarity NPC477508
0.8125 Intermediate Similarity NPC193870
0.8125 Intermediate Similarity NPC477285
0.8125 Intermediate Similarity NPC470070
0.8125 Intermediate Similarity NPC85095
0.8125 Intermediate Similarity NPC111582
0.8125 Intermediate Similarity NPC141941
0.8125 Intermediate Similarity NPC216420
0.8125 Intermediate Similarity NPC211135
0.8125 Intermediate Similarity NPC110778
0.8125 Intermediate Similarity NPC232023
0.8108 Intermediate Similarity NPC323900
0.8108 Intermediate Similarity NPC477823
0.8108 Intermediate Similarity NPC477821
0.8108 Intermediate Similarity NPC324984
0.8108 Intermediate Similarity NPC473552
0.8108 Intermediate Similarity NPC477822
0.8095 Intermediate Similarity NPC223143
0.8077 Intermediate Similarity NPC24504
0.8072 Intermediate Similarity NPC281004
0.8072 Intermediate Similarity NPC475664
0.8072 Intermediate Similarity NPC128475
0.8052 Intermediate Similarity NPC171658
0.8028 Intermediate Similarity NPC260116
0.8025 Intermediate Similarity NPC475798
0.8025 Intermediate Similarity NPC320824
0.8025 Intermediate Similarity NPC127606
0.8 Intermediate Similarity NPC286719
0.8 Intermediate Similarity NPC473066
0.8 Intermediate Similarity NPC36372
0.8 Intermediate Similarity NPC477286
0.7976 Intermediate Similarity NPC105495
0.7976 Intermediate Similarity NPC20822
0.7976 Intermediate Similarity NPC473472
0.7976 Intermediate Similarity NPC109744
0.7976 Intermediate Similarity NPC228059
0.7975 Intermediate Similarity NPC248944
0.7975 Intermediate Similarity NPC47149
0.7975 Intermediate Similarity NPC7479
0.7975 Intermediate Similarity NPC257296
0.7949 Intermediate Similarity NPC34046
0.7949 Intermediate Similarity NPC475
0.7949 Intermediate Similarity NPC472502
0.7949 Intermediate Similarity NPC471769
0.7949 Intermediate Similarity NPC80089
0.7949 Intermediate Similarity NPC224802
0.7949 Intermediate Similarity NPC324700
0.7949 Intermediate Similarity NPC472499
0.7949 Intermediate Similarity NPC171426
0.7949 Intermediate Similarity NPC472500
0.7941 Intermediate Similarity NPC476735
0.7927 Intermediate Similarity NPC290612
0.7922 Intermediate Similarity NPC91573
0.7907 Intermediate Similarity NPC277774
0.7901 Intermediate Similarity NPC477818
0.7895 Intermediate Similarity NPC478130
0.7895 Intermediate Similarity NPC472503
0.7895 Intermediate Similarity NPC308440
0.7882 Intermediate Similarity NPC65550
0.7882 Intermediate Similarity NPC473956
0.7882 Intermediate Similarity NPC475751
0.7882 Intermediate Similarity NPC473542
0.7882 Intermediate Similarity NPC279329
0.7875 Intermediate Similarity NPC190940
0.7875 Intermediate Similarity NPC73515
0.7867 Intermediate Similarity NPC195530
0.7867 Intermediate Similarity NPC473279
0.7867 Intermediate Similarity NPC127283
0.7867 Intermediate Similarity NPC8004
0.7848 Intermediate Similarity NPC201276
0.7848 Intermediate Similarity NPC476316
0.7848 Intermediate Similarity NPC220379
0.7848 Intermediate Similarity NPC80891

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC48795 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
0.8857 High Similarity NPD4267 Clinical (unspecified phase)
0.8219 Intermediate Similarity NPD4787 Phase 1
0.7975 Intermediate Similarity NPD6928 Phase 2
0.7949 Intermediate Similarity NPD6115 Approved
0.7949 Intermediate Similarity NPD6118 Approved
0.7949 Intermediate Similarity NPD6114 Approved
0.7949 Intermediate Similarity NPD6697 Approved
0.7821 Intermediate Similarity NPD6116 Phase 1
0.7692 Intermediate Similarity NPD6117 Approved
0.7632 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7632 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7564 Intermediate Similarity NPD3703 Phase 2
0.7531 Intermediate Similarity NPD7525 Registered
0.75 Intermediate Similarity NPD4244 Approved
0.75 Intermediate Similarity NPD8171 Discontinued
0.75 Intermediate Similarity NPD4245 Approved
0.7436 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD3698 Phase 2
0.7368 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7051 Intermediate Similarity NPD4789 Approved
0.7013 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7013 Intermediate Similarity NPD5360 Phase 3
0.6889 Remote Similarity NPD6700 Approved
0.6889 Remote Similarity NPD6701 Clinical (unspecified phase)
0.6842 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6829 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6813 Remote Similarity NPD6703 Approved
0.6813 Remote Similarity NPD6702 Approved
0.6774 Remote Similarity NPD7991 Discontinued
0.6735 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6711 Remote Similarity NPD371 Approved
0.6707 Remote Similarity NPD7339 Approved
0.6707 Remote Similarity NPD6942 Approved
0.6706 Remote Similarity NPD4748 Discontinued
0.6705 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3671 Phase 1
0.6582 Remote Similarity NPD6705 Phase 1
0.6556 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6543 Remote Similarity NPD4758 Discontinued
0.6543 Remote Similarity NPD6081 Approved
0.6543 Remote Similarity NPD5777 Approved
0.6506 Remote Similarity NPD3702 Approved
0.6477 Remote Similarity NPD4788 Approved
0.6471 Remote Similarity NPD5364 Discontinued
0.6452 Remote Similarity NPD8035 Phase 2
0.6452 Remote Similarity NPD8034 Phase 2
0.6429 Remote Similarity NPD6933 Approved
0.6408 Remote Similarity NPD4634 Approved
0.6395 Remote Similarity NPD7645 Phase 2
0.6392 Remote Similarity NPD7638 Approved
0.6383 Remote Similarity NPD4202 Approved
0.6341 Remote Similarity NPD4243 Approved
0.6329 Remote Similarity NPD4224 Phase 2
0.6327 Remote Similarity NPD7640 Approved
0.6327 Remote Similarity NPD7639 Approved
0.6327 Remote Similarity NPD8418 Phase 2
0.6324 Remote Similarity NPD384 Approved
0.6324 Remote Similarity NPD385 Approved
0.6289 Remote Similarity NPD4755 Approved
0.6264 Remote Similarity NPD8308 Discontinued
0.6237 Remote Similarity NPD5328 Approved
0.6222 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6222 Remote Similarity NPD4786 Approved
0.6207 Remote Similarity NPD6929 Approved
0.62 Remote Similarity NPD7632 Discontinued
0.6196 Remote Similarity NPD7524 Approved
0.619 Remote Similarity NPD1810 Approved
0.619 Remote Similarity NPD6924 Approved
0.619 Remote Similarity NPD4785 Approved
0.619 Remote Similarity NPD1811 Approved
0.619 Remote Similarity NPD4784 Approved
0.619 Remote Similarity NPD6926 Approved
0.6162 Remote Similarity NPD5285 Approved
0.6162 Remote Similarity NPD4700 Approved
0.6162 Remote Similarity NPD5286 Approved
0.6162 Remote Similarity NPD4696 Approved
0.6147 Remote Similarity NPD7328 Approved
0.6147 Remote Similarity NPD7327 Approved
0.6136 Remote Similarity NPD6931 Approved
0.6136 Remote Similarity NPD6930 Phase 2
0.6122 Remote Similarity NPD7919 Phase 3
0.6122 Remote Similarity NPD7920 Phase 3
0.6111 Remote Similarity NPD6695 Phase 3
0.6105 Remote Similarity NPD6079 Approved
0.61 Remote Similarity NPD5223 Approved
0.6091 Remote Similarity NPD7516 Approved
0.6087 Remote Similarity NPD3618 Phase 1
0.6075 Remote Similarity NPD4632 Approved
0.6061 Remote Similarity NPD8088 Phase 1
0.6044 Remote Similarity NPD3665 Phase 1
0.6044 Remote Similarity NPD3133 Approved
0.6044 Remote Similarity NPD3666 Approved
0.604 Remote Similarity NPD5224 Approved
0.604 Remote Similarity NPD5225 Approved
0.604 Remote Similarity NPD5226 Approved
0.604 Remote Similarity NPD4633 Approved
0.604 Remote Similarity NPD5211 Phase 2
0.6036 Remote Similarity NPD8377 Approved
0.6036 Remote Similarity NPD8294 Approved
0.6024 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6019 Remote Similarity NPD5739 Approved
0.6019 Remote Similarity NPD6675 Approved
0.6019 Remote Similarity NPD7128 Approved
0.6019 Remote Similarity NPD6402 Approved
0.6 Remote Similarity NPD3667 Approved
0.5982 Remote Similarity NPD8296 Approved
0.5982 Remote Similarity NPD8380 Approved
0.5982 Remote Similarity NPD8378 Approved
0.5982 Remote Similarity NPD8379 Approved
0.5982 Remote Similarity NPD8033 Approved
0.5982 Remote Similarity NPD8335 Approved
0.598 Remote Similarity NPD4754 Approved
0.598 Remote Similarity NPD5174 Approved
0.598 Remote Similarity NPD5175 Approved
0.5977 Remote Similarity NPD5776 Phase 2
0.5977 Remote Similarity NPD6925 Approved
0.5977 Remote Similarity NPD6932 Approved
0.5962 Remote Similarity NPD6412 Phase 2
0.5955 Remote Similarity NPD7509 Discontinued
0.5952 Remote Similarity NPD7150 Approved
0.5952 Remote Similarity NPD7152 Approved
0.5952 Remote Similarity NPD7151 Approved
0.5942 Remote Similarity NPD388 Approved
0.5942 Remote Similarity NPD386 Approved
0.5941 Remote Similarity NPD4159 Approved
0.593 Remote Similarity NPD4190 Phase 3
0.593 Remote Similarity NPD5275 Approved
0.5926 Remote Similarity NPD8133 Approved
0.5922 Remote Similarity NPD5141 Approved
0.5909 Remote Similarity NPD7145 Approved
0.5905 Remote Similarity NPD6881 Approved
0.5905 Remote Similarity NPD6899 Approved
0.5905 Remote Similarity NPD7320 Approved
0.5904 Remote Similarity NPD6923 Approved
0.5904 Remote Similarity NPD6922 Approved
0.5895 Remote Similarity NPD4753 Phase 2
0.5893 Remote Similarity NPD6319 Approved
0.5893 Remote Similarity NPD6059 Approved
0.5893 Remote Similarity NPD6054 Approved
0.5876 Remote Similarity NPD6399 Phase 3
0.5865 Remote Similarity NPD4767 Approved
0.5865 Remote Similarity NPD4768 Approved
0.5859 Remote Similarity NPD5221 Approved
0.5859 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5859 Remote Similarity NPD4697 Phase 3
0.5859 Remote Similarity NPD5222 Approved
0.5851 Remote Similarity NPD7750 Discontinued
0.5849 Remote Similarity NPD6372 Approved
0.5849 Remote Similarity NPD6373 Approved
0.5843 Remote Similarity NPD4195 Approved
0.5843 Remote Similarity NPD6683 Phase 2
0.5833 Remote Similarity NPD8297 Approved
0.5833 Remote Similarity NPD7144 Approved
0.5833 Remote Similarity NPD2687 Approved
0.5833 Remote Similarity NPD2686 Approved
0.5833 Remote Similarity NPD2254 Approved
0.5833 Remote Similarity NPD7143 Approved
0.5818 Remote Similarity NPD6940 Discontinued
0.581 Remote Similarity NPD5701 Approved
0.581 Remote Similarity NPD5697 Approved
0.5806 Remote Similarity NPD6893 Approved
0.58 Remote Similarity NPD5173 Approved
0.5794 Remote Similarity NPD6883 Approved
0.5794 Remote Similarity NPD7290 Approved
0.5794 Remote Similarity NPD7102 Approved
0.5789 Remote Similarity NPD6370 Approved
0.5784 Remote Similarity NPD1700 Approved
0.5778 Remote Similarity NPD7514 Phase 3
0.5776 Remote Similarity NPD7507 Approved
0.5773 Remote Similarity NPD7515 Phase 2
0.5769 Remote Similarity NPD3198 Approved
0.5766 Remote Similarity NPD6009 Approved
0.5755 Remote Similarity NPD5128 Approved
0.5755 Remote Similarity NPD4730 Approved
0.5755 Remote Similarity NPD8174 Phase 2
0.5755 Remote Similarity NPD4729 Approved
0.5755 Remote Similarity NPD6011 Approved
0.5741 Remote Similarity NPD6617 Approved
0.5741 Remote Similarity NPD8130 Phase 1
0.5741 Remote Similarity NPD6650 Approved
0.5741 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5741 Remote Similarity NPD6869 Approved
0.5741 Remote Similarity NPD6649 Approved
0.5741 Remote Similarity NPD6847 Approved
0.5714 Remote Similarity NPD6902 Approved
0.5702 Remote Similarity NPD6016 Approved
0.5702 Remote Similarity NPD6015 Approved
0.5702 Remote Similarity NPD7503 Approved
0.5701 Remote Similarity NPD6013 Approved
0.5701 Remote Similarity NPD6012 Approved
0.5701 Remote Similarity NPD6014 Approved
0.569 Remote Similarity NPD7492 Approved
0.5688 Remote Similarity NPD6882 Approved
0.5678 Remote Similarity NPD7736 Approved
0.566 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5652 Remote Similarity NPD4221 Approved
0.5652 Remote Similarity NPD4223 Phase 3
0.5652 Remote Similarity NPD5988 Approved
0.5648 Remote Similarity NPD5250 Approved

Structure

External Identifiers

PubChem CID   11431595
ChEMBL   CHEMBL463280
ZINC  

Physicochemical Properties

Molecular Weight:  480.38
ALogP:  -1.4352
MLogP:  4.1
XLogP:  6.324
# Rotatable Bonds:  17
Polar Surface Area:  101.15
# H-Bond Aceptor:  5
# H-Bond Donor:  5
# Rings:  4
# Heavy Atoms:  34

Download Data

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