Natural Product: NPC477283

Natural Product ID:  NPC477283
Common Name:   n.a.
IUPAC Name:   [(1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-1,3-diacetyloxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
Synonyms:  
Molecular Formula:   C36H58O8
Standard InCHIKey:  JELZYHLFEQZWEE-RZQGPSGGSA-N
Standard InCHI:  InChI=1S/C36H58O8/c1-20(37)41-24-18-26-33(8,34(9)15-12-23(30(24)34)35(10)17-14-27(44-35)32(6,7)40)16-13-25-31(4,5)28(42-21(2)38)19-29(36(25,26)11)43-22(3)39/h23-30,40H,12-19H2,1-11H3/t23-,24+,25-,26-,27+,28+,29+,30-,33+,34+,35-,36-/m0/s1
Canonical SMILES:  CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)[C@H](OC(=O)C)C[C@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C)(C)C)OC(=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
NPO22221 Ibicella lutea Species Martyniaceae Eukaryota El Volcan, Dpto. La Capital, Province of San Luis, Argentina 2001-MAR PMID[14695802]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 5 ug/ml 14695802
NPT2 Others Unspecified IC50 > 5 ug/ml 14695802
NPT2107 Cell Line PSN1 Homo sapiens IC50 > 5 ug/ml 14695802
NPT1125 Cell Line T98G Homo sapiens IC50 > 5 ug/ml 14695802

  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 NPC477283 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
0.9753 High Similarity NPC215968
0.9753 High Similarity NPC155531
0.95 High Similarity NPC286719
0.95 High Similarity NPC477286
0.95 High Similarity NPC477284
0.9383 High Similarity NPC111582
0.9383 High Similarity NPC477285
0.9375 High Similarity NPC190940
0.9286 High Similarity NPC201607
0.9286 High Similarity NPC56777
0.9186 High Similarity NPC473066
0.9125 High Similarity NPC477287
0.9048 High Similarity NPC114378
0.9048 High Similarity NPC103782
0.9024 High Similarity NPC202688
0.9024 High Similarity NPC154043
0.9024 High Similarity NPC60018
0.8929 High Similarity NPC266651
0.8902 High Similarity NPC470154
0.8889 High Similarity NPC477282
0.8889 High Similarity NPC81074
0.8795 High Similarity NPC477447
0.8795 High Similarity NPC477446
0.8795 High Similarity NPC470155
0.8778 High Similarity NPC237071
0.8778 High Similarity NPC238796
0.8778 High Similarity NPC203434
0.8675 High Similarity NPC73515
0.8675 High Similarity NPC470156
0.8659 High Similarity NPC476176
0.8652 High Similarity NPC122083
0.8652 High Similarity NPC211845
0.8652 High Similarity NPC182740
0.8652 High Similarity NPC256104
0.8642 High Similarity NPC133596
0.8642 High Similarity NPC212453
0.8642 High Similarity NPC64081
0.8642 High Similarity NPC11907
0.8642 High Similarity NPC474574
0.8605 High Similarity NPC131365
0.8602 High Similarity NPC475574
0.8571 High Similarity NPC116683
0.8571 High Similarity NPC156377
0.8556 High Similarity NPC151214
0.8556 High Similarity NPC191915
0.8554 High Similarity NPC472951
0.8554 High Similarity NPC472943
0.8554 High Similarity NPC474714
0.8523 High Similarity NPC82955
0.8506 High Similarity NPC5943
0.8462 Intermediate Similarity NPC57964
0.8462 Intermediate Similarity NPC94582
0.8444 Intermediate Similarity NPC311246
0.8444 Intermediate Similarity NPC167644
0.8434 Intermediate Similarity NPC220379
0.8427 Intermediate Similarity NPC470114
0.8404 Intermediate Similarity NPC476512
0.8404 Intermediate Similarity NPC472081
0.8404 Intermediate Similarity NPC108227
0.8395 Intermediate Similarity NPC91387
0.8395 Intermediate Similarity NPC270306
0.8395 Intermediate Similarity NPC231680
0.8387 Intermediate Similarity NPC292775
0.8372 Intermediate Similarity NPC320824
0.8372 Intermediate Similarity NPC18953
0.837 Intermediate Similarity NPC296936
0.837 Intermediate Similarity NPC252056
0.8353 Intermediate Similarity NPC475388
0.8352 Intermediate Similarity NPC113500
0.8352 Intermediate Similarity NPC477224
0.8352 Intermediate Similarity NPC3538
0.8333 Intermediate Similarity NPC210759
0.8333 Intermediate Similarity NPC229801
0.8333 Intermediate Similarity NPC16449
0.8333 Intermediate Similarity NPC307167
0.8333 Intermediate Similarity NPC219516
0.8316 Intermediate Similarity NPC134967
0.8316 Intermediate Similarity NPC310138
0.8316 Intermediate Similarity NPC470029
0.8316 Intermediate Similarity NPC114700
0.8315 Intermediate Similarity NPC20822
0.8313 Intermediate Similarity NPC471045
0.8313 Intermediate Similarity NPC43463
0.8298 Intermediate Similarity NPC470030
0.8295 Intermediate Similarity NPC213658
0.8295 Intermediate Similarity NPC140446
0.8295 Intermediate Similarity NPC210658
0.8295 Intermediate Similarity NPC45833
0.8295 Intermediate Similarity NPC62202
0.8295 Intermediate Similarity NPC161928
0.8295 Intermediate Similarity NPC110365
0.8295 Intermediate Similarity NPC43912
0.8272 Intermediate Similarity NPC472945
0.8272 Intermediate Similarity NPC472944
0.8261 Intermediate Similarity NPC21897
0.8256 Intermediate Similarity NPC69953
0.8256 Intermediate Similarity NPC470070
0.8235 Intermediate Similarity NPC116320
0.8235 Intermediate Similarity NPC119922
0.8229 Intermediate Similarity NPC139181
0.8229 Intermediate Similarity NPC476837
0.8229 Intermediate Similarity NPC97260
0.8222 Intermediate Similarity NPC473542
0.8222 Intermediate Similarity NPC279329
0.8202 Intermediate Similarity NPC128475
0.8193 Intermediate Similarity NPC171658
0.8182 Intermediate Similarity NPC64862
0.8182 Intermediate Similarity NPC471411
0.8182 Intermediate Similarity NPC471410
0.8171 Intermediate Similarity NPC158208
0.8171 Intermediate Similarity NPC243027
0.8171 Intermediate Similarity NPC196136
0.8171 Intermediate Similarity NPC186851
0.8152 Intermediate Similarity NPC473774
0.8152 Intermediate Similarity NPC175
0.8152 Intermediate Similarity NPC252253
0.8152 Intermediate Similarity NPC45959
0.8152 Intermediate Similarity NPC24960
0.8152 Intermediate Similarity NPC305418
0.814 Intermediate Similarity NPC470611
0.814 Intermediate Similarity NPC311642
0.814 Intermediate Similarity NPC100366
0.814 Intermediate Similarity NPC164289
0.814 Intermediate Similarity NPC242771
0.8132 Intermediate Similarity NPC5632
0.8132 Intermediate Similarity NPC149966
0.8132 Intermediate Similarity NPC36372
0.8132 Intermediate Similarity NPC293609
0.8118 Intermediate Similarity NPC186594
0.8111 Intermediate Similarity NPC131466
0.8085 Intermediate Similarity NPC470591
0.8085 Intermediate Similarity NPC477223
0.8085 Intermediate Similarity NPC477222
0.8072 Intermediate Similarity NPC136424
0.8068 Intermediate Similarity NPC290612
0.8065 Intermediate Similarity NPC473065
0.8065 Intermediate Similarity NPC473064
0.8065 Intermediate Similarity NPC473067
0.8049 Intermediate Similarity NPC10476
0.8049 Intermediate Similarity NPC192501
0.8049 Intermediate Similarity NPC228994
0.8046 Intermediate Similarity NPC29342
0.8046 Intermediate Similarity NPC2572
0.8043 Intermediate Similarity NPC475307
0.8043 Intermediate Similarity NPC88962
0.8043 Intermediate Similarity NPC149400
0.8043 Intermediate Similarity NPC277774
0.8043 Intermediate Similarity NPC144790
0.8025 Intermediate Similarity NPC187471
0.8025 Intermediate Similarity NPC470071
0.8025 Intermediate Similarity NPC252182
0.8025 Intermediate Similarity NPC1340
0.8023 Intermediate Similarity NPC211049
0.8022 Intermediate Similarity NPC10274
0.8021 Intermediate Similarity NPC476839
0.8021 Intermediate Similarity NPC476838
0.8 Intermediate Similarity NPC476379
0.8 Intermediate Similarity NPC476435
0.8 Intermediate Similarity NPC470872
0.8 Intermediate Similarity NPC473638
0.8 Intermediate Similarity NPC473436
0.8 Intermediate Similarity NPC281004
0.7979 Intermediate Similarity NPC169270
0.7979 Intermediate Similarity NPC304011
0.7979 Intermediate Similarity NPC139271
0.7979 Intermediate Similarity NPC306797
0.7979 Intermediate Similarity NPC111834
0.7979 Intermediate Similarity NPC292718
0.7979 Intermediate Similarity NPC145553
0.7979 Intermediate Similarity NPC476510
0.7979 Intermediate Similarity NPC142264
0.7978 Intermediate Similarity NPC80700
0.7976 Intermediate Similarity NPC302578
0.7976 Intermediate Similarity NPC185915
0.7976 Intermediate Similarity NPC105208
0.7976 Intermediate Similarity NPC192046
0.7976 Intermediate Similarity NPC477227
0.7976 Intermediate Similarity NPC128951
0.7976 Intermediate Similarity NPC476719
0.7957 Intermediate Similarity NPC473851
0.7957 Intermediate Similarity NPC253268
0.7957 Intermediate Similarity NPC473503
0.7957 Intermediate Similarity NPC291547
0.7957 Intermediate Similarity NPC312678
0.7957 Intermediate Similarity NPC174024
0.7957 Intermediate Similarity NPC475436
0.7957 Intermediate Similarity NPC309866
0.7957 Intermediate Similarity NPC179859
0.7957 Intermediate Similarity NPC131693
0.7952 Intermediate Similarity NPC317242
0.7952 Intermediate Similarity NPC472950
0.7952 Intermediate Similarity NPC472952
0.7935 Intermediate Similarity NPC204881
0.7935 Intermediate Similarity NPC473830
0.7931 Intermediate Similarity NPC216800
0.7931 Intermediate Similarity NPC121121
0.7931 Intermediate Similarity NPC148740
0.7931 Intermediate Similarity NPC2096
0.7931 Intermediate Similarity NPC102156
0.7931 Intermediate Similarity NPC208912

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477283 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
0.7849 Intermediate Similarity NPD8171 Discontinued
0.7778 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7674 Intermediate Similarity NPD6115 Approved
0.7674 Intermediate Similarity NPD6118 Approved
0.7674 Intermediate Similarity NPD6114 Approved
0.7674 Intermediate Similarity NPD6697 Approved
0.7558 Intermediate Similarity NPD6116 Phase 1
0.75 Intermediate Similarity NPD6928 Phase 2
0.7442 Intermediate Similarity NPD6117 Approved
0.7426 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD7327 Approved
0.7091 Intermediate Similarity NPD7328 Approved
0.7054 Intermediate Similarity NPD8296 Approved
0.7054 Intermediate Similarity NPD8380 Approved
0.7054 Intermediate Similarity NPD8335 Approved
0.7054 Intermediate Similarity NPD8379 Approved
0.7054 Intermediate Similarity NPD8378 Approved
0.7027 Intermediate Similarity NPD7516 Approved
0.701 Intermediate Similarity NPD8035 Phase 2
0.701 Intermediate Similarity NPD8034 Phase 2
0.6964 Remote Similarity NPD8377 Approved
0.6964 Remote Similarity NPD8294 Approved
0.6961 Remote Similarity NPD1700 Approved
0.6903 Remote Similarity NPD8033 Approved
0.6881 Remote Similarity NPD8133 Approved
0.686 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6782 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6782 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6747 Remote Similarity NPD371 Approved
0.6742 Remote Similarity NPD3703 Phase 2
0.6742 Remote Similarity NPD3702 Approved
0.6702 Remote Similarity NPD3669 Approved
0.6702 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4787 Phase 1
0.6634 Remote Similarity NPD7991 Discontinued
0.6628 Remote Similarity NPD5360 Phase 3
0.6628 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6602 Remote Similarity NPD7638 Approved
0.6591 Remote Similarity NPD6081 Approved
0.6591 Remote Similarity NPD5777 Approved
0.6574 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6562 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6559 Remote Similarity NPD7525 Registered
0.6552 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6552 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6538 Remote Similarity NPD7640 Approved
0.6538 Remote Similarity NPD7639 Approved
0.6525 Remote Similarity NPD7507 Approved
0.6514 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6514 Remote Similarity NPD8132 Clinical (unspecified phase)
0.65 Remote Similarity NPD7319 Approved
0.6486 Remote Similarity NPD8297 Approved
0.646 Remote Similarity NPD6940 Discontinued
0.6455 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6417 Remote Similarity NPD7736 Approved
0.6415 Remote Similarity NPD7632 Discontinued
0.6395 Remote Similarity NPD4224 Phase 2
0.6381 Remote Similarity NPD8418 Phase 2
0.6379 Remote Similarity NPD6319 Approved
0.6333 Remote Similarity NPD8293 Discontinued
0.6325 Remote Similarity NPD7503 Approved
0.6303 Remote Similarity NPD7492 Approved
0.6292 Remote Similarity NPD4789 Approved
0.6292 Remote Similarity NPD4245 Approved
0.6292 Remote Similarity NPD4244 Approved
0.6283 Remote Similarity NPD4632 Approved
0.6275 Remote Similarity NPD6399 Phase 3
0.6273 Remote Similarity NPD7320 Approved
0.6264 Remote Similarity NPD1811 Approved
0.6264 Remote Similarity NPD1810 Approved
0.6263 Remote Similarity NPD7524 Approved
0.6261 Remote Similarity NPD8295 Clinical (unspecified phase)
0.625 Remote Similarity NPD6616 Approved
0.6239 Remote Similarity NPD6675 Approved
0.6239 Remote Similarity NPD6059 Approved
0.6239 Remote Similarity NPD6054 Approved
0.6239 Remote Similarity NPD6008 Approved
0.6239 Remote Similarity NPD5739 Approved
0.6239 Remote Similarity NPD6402 Approved
0.6239 Remote Similarity NPD7128 Approved
0.6222 Remote Similarity NPD4758 Discontinued
0.6216 Remote Similarity NPD6372 Approved
0.6216 Remote Similarity NPD6373 Approved
0.6198 Remote Similarity NPD7078 Approved
0.6182 Remote Similarity NPD5954 Clinical (unspecified phase)
0.618 Remote Similarity NPD3698 Phase 2
0.617 Remote Similarity NPD5364 Discontinued
0.6162 Remote Similarity NPD8308 Discontinued
0.6134 Remote Similarity NPD6370 Approved
0.6126 Remote Similarity NPD6881 Approved
0.6126 Remote Similarity NPD8174 Phase 2
0.6126 Remote Similarity NPD6899 Approved
0.6122 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6111 Remote Similarity NPD2686 Approved
0.6111 Remote Similarity NPD2687 Approved
0.6111 Remote Similarity NPD2254 Approved
0.6106 Remote Similarity NPD6649 Approved
0.6106 Remote Similarity NPD8130 Phase 1
0.6106 Remote Similarity NPD6650 Approved
0.6092 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6058 Remote Similarity NPD7748 Approved
0.6053 Remote Similarity NPD6882 Approved
0.605 Remote Similarity NPD6016 Approved
0.605 Remote Similarity NPD6015 Approved
0.605 Remote Similarity NPD6921 Approved
0.6038 Remote Similarity NPD7902 Approved
0.6036 Remote Similarity NPD6412 Phase 2
0.6036 Remote Similarity NPD5701 Approved
0.6036 Remote Similarity NPD5697 Approved
0.602 Remote Similarity NPD6695 Phase 3
0.6018 Remote Similarity NPD7102 Approved
0.6018 Remote Similarity NPD7290 Approved
0.6018 Remote Similarity NPD6883 Approved
0.6 Remote Similarity NPD3671 Phase 1
0.6 Remote Similarity NPD5988 Approved
0.5983 Remote Similarity NPD7115 Discovery
0.5983 Remote Similarity NPD6009 Approved
0.5982 Remote Similarity NPD6686 Approved
0.5981 Remote Similarity NPD4225 Approved
0.5979 Remote Similarity NPD1779 Approved
0.5979 Remote Similarity NPD1780 Approved
0.5965 Remote Similarity NPD6617 Approved
0.5965 Remote Similarity NPD6847 Approved
0.5965 Remote Similarity NPD6869 Approved
0.595 Remote Similarity NPD7604 Phase 2
0.595 Remote Similarity NPD8328 Phase 3
0.5941 Remote Similarity NPD7750 Discontinued
0.5929 Remote Similarity NPD6012 Approved
0.5929 Remote Similarity NPD6013 Approved
0.5929 Remote Similarity NPD6014 Approved
0.5922 Remote Similarity NPD6700 Approved
0.5922 Remote Similarity NPD6701 Clinical (unspecified phase)
0.5917 Remote Similarity NPD5983 Phase 2
0.5888 Remote Similarity NPD6084 Phase 2
0.5888 Remote Similarity NPD6083 Phase 2
0.5872 Remote Similarity NPD5344 Discontinued
0.5865 Remote Similarity NPD7637 Suspended
0.5865 Remote Similarity NPD6703 Approved
0.5865 Remote Similarity NPD6702 Approved
0.5856 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5856 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5854 Remote Similarity NPD6336 Discontinued
0.5849 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5841 Remote Similarity NPD6011 Approved
0.5826 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5825 Remote Similarity NPD6051 Approved
0.5773 Remote Similarity NPD7645 Phase 2
0.576 Remote Similarity NPD6033 Approved
0.5755 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5755 Remote Similarity NPD7900 Approved
0.5741 Remote Similarity NPD4755 Approved
0.5739 Remote Similarity NPD4634 Approved
0.5727 Remote Similarity NPD4159 Approved
0.5726 Remote Similarity NPD8298 Phase 2
0.5714 Remote Similarity NPD6930 Phase 2
0.5714 Remote Similarity NPD6931 Approved
0.5714 Remote Similarity NPD7515 Phase 2
0.5701 Remote Similarity NPD5695 Phase 3
0.57 Remote Similarity NPD4788 Approved
0.5691 Remote Similarity NPD6067 Discontinued
0.5688 Remote Similarity NPD5696 Approved
0.5684 Remote Similarity NPD6942 Approved
0.5684 Remote Similarity NPD7339 Approved
0.5673 Remote Similarity NPD5328 Approved
0.566 Remote Similarity NPD4202 Approved
0.5644 Remote Similarity NPD4786 Approved
0.5636 Remote Similarity NPD4696 Approved
0.5636 Remote Similarity NPD6648 Approved
0.5636 Remote Similarity NPD5285 Approved
0.5636 Remote Similarity NPD4700 Approved
0.5636 Remote Similarity NPD5286 Approved
0.563 Remote Similarity NPD7754 Approved
0.563 Remote Similarity NPD7755 Approved
0.563 Remote Similarity NPD6274 Approved
0.5625 Remote Similarity NPD6933 Approved
0.562 Remote Similarity NPD7101 Approved
0.562 Remote Similarity NPD7100 Approved
0.5618 Remote Similarity NPD7909 Approved
0.5614 Remote Similarity NPD7646 Clinical (unspecified phase)
0.5612 Remote Similarity NPD6929 Approved

Structure

External Identifiers

PubChem CID   11399366
ChEMBL   CHEMBL449541
ZINC  

Physicochemical Properties

Molecular Weight:  618.41
ALogP:  1.3889
MLogP:  4.54
XLogP:  7.822
# Rotatable Bonds:  20
Polar Surface Area:  108.36
# H-Bond Aceptor:  8
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  44

Download Data

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