Natural Product: NPC477286

Natural Product ID:  NPC477286
Common Name:   n.a.
IUPAC Name:   [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5S)-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-3-yl] acetate
Synonyms:  
Molecular Formula:   C34H56O6
Standard InCHIKey:  MRCMHQPBXBYCBW-ZCGSHCRLSA-N
Standard InCHI:  InChI=1S/C34H56O6/c1-20(35)38-23-19-25-31(7)15-13-26(39-21(2)36)29(3,4)24(31)12-17-32(25,8)33(9)16-11-22(28(23)33)34(10)18-14-27(40-34)30(5,6)37/h22-28,37H,11-19H2,1-10H3/t22-,23+,24-,25+,26-,27-,28-,31-,32+,33+,34-/m0/s1
Canonical SMILES:  CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[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
NPT2 Others Unspecified IC50 = 5 ug/ml 14695802
NPT81 Cell Line A549 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 NPC477286 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 NPC286719
0.987 High Similarity NPC477285
0.987 High Similarity NPC111582
0.9868 High Similarity NPC190940
0.95 High Similarity NPC215968
0.95 High Similarity NPC155531
0.95 High Similarity NPC477283
0.9351 High Similarity NPC477287
0.9268 High Similarity NPC56777
0.9268 High Similarity NPC201607
0.9259 High Similarity NPC103782
0.9259 High Similarity NPC114378
0.9091 High Similarity NPC64081
0.9091 High Similarity NPC212453
0.9091 High Similarity NPC474574
0.9 High Similarity NPC154043
0.9 High Similarity NPC60018
0.9 High Similarity NPC202688
0.9 High Similarity NPC477284
0.8941 High Similarity NPC473066
0.8875 High Similarity NPC73515
0.8861 High Similarity NPC81074
0.8861 High Similarity NPC476176
0.8861 High Similarity NPC477282
0.8861 High Similarity NPC220379
0.8846 High Similarity NPC11907
0.8846 High Similarity NPC133596
0.8831 High Similarity NPC91387
0.8831 High Similarity NPC270306
0.8831 High Similarity NPC231680
0.8734 High Similarity NPC471045
0.8675 High Similarity NPC266651
0.8659 High Similarity NPC470070
0.8621 High Similarity NPC122083
0.8621 High Similarity NPC211845
0.8621 High Similarity NPC182740
0.8621 High Similarity NPC256104
0.8608 High Similarity NPC171658
0.8539 High Similarity NPC238796
0.8539 High Similarity NPC203434
0.8539 High Similarity NPC156377
0.8539 High Similarity NPC237071
0.8537 High Similarity NPC242771
0.8537 High Similarity NPC311642
0.8537 High Similarity NPC164289
0.8537 High Similarity NPC475388
0.8537 High Similarity NPC100366
0.8519 High Similarity NPC472943
0.8519 High Similarity NPC472951
0.8462 Intermediate Similarity NPC472944
0.8462 Intermediate Similarity NPC472945
0.8415 Intermediate Similarity NPC470154
0.8354 Intermediate Similarity NPC186851
0.8353 Intermediate Similarity NPC131365
0.8353 Intermediate Similarity NPC80700
0.8333 Intermediate Similarity NPC18953
0.8333 Intermediate Similarity NPC116683
0.8315 Intermediate Similarity NPC151214
0.8315 Intermediate Similarity NPC191915
0.8313 Intermediate Similarity NPC102156
0.8313 Intermediate Similarity NPC148740
0.8313 Intermediate Similarity NPC477446
0.8313 Intermediate Similarity NPC470611
0.8313 Intermediate Similarity NPC121121
0.8313 Intermediate Similarity NPC470155
0.8313 Intermediate Similarity NPC477447
0.8293 Intermediate Similarity NPC474714
0.8276 Intermediate Similarity NPC82955
0.8261 Intermediate Similarity NPC470030
0.8256 Intermediate Similarity NPC210658
0.8256 Intermediate Similarity NPC161928
0.8256 Intermediate Similarity NPC5943
0.8222 Intermediate Similarity NPC94582
0.8222 Intermediate Similarity NPC57964
0.8222 Intermediate Similarity NPC21897
0.8205 Intermediate Similarity NPC187471
0.8205 Intermediate Similarity NPC1340
0.8205 Intermediate Similarity NPC157777
0.8205 Intermediate Similarity NPC470071
0.8205 Intermediate Similarity NPC131506
0.8205 Intermediate Similarity NPC252182
0.8193 Intermediate Similarity NPC470156
0.8193 Intermediate Similarity NPC58631
0.8182 Intermediate Similarity NPC66407
0.8172 Intermediate Similarity NPC472081
0.8172 Intermediate Similarity NPC475574
0.8172 Intermediate Similarity NPC476512
0.8172 Intermediate Similarity NPC108227
0.8171 Intermediate Similarity NPC31302
0.8171 Intermediate Similarity NPC80891
0.8171 Intermediate Similarity NPC201276
0.8171 Intermediate Similarity NPC245029
0.8161 Intermediate Similarity NPC128475
0.8152 Intermediate Similarity NPC292775
0.814 Intermediate Similarity NPC471411
0.814 Intermediate Similarity NPC472272
0.814 Intermediate Similarity NPC471410
0.8132 Intermediate Similarity NPC252056
0.8125 Intermediate Similarity NPC196136
0.8125 Intermediate Similarity NPC158208
0.8125 Intermediate Similarity NPC243027
0.8125 Intermediate Similarity NPC317242
0.8118 Intermediate Similarity NPC320824
0.8101 Intermediate Similarity NPC472341
0.8101 Intermediate Similarity NPC470610
0.8101 Intermediate Similarity NPC473238
0.8101 Intermediate Similarity NPC153719
0.809 Intermediate Similarity NPC219516
0.809 Intermediate Similarity NPC210759
0.809 Intermediate Similarity NPC229801
0.809 Intermediate Similarity NPC307167
0.8085 Intermediate Similarity NPC470029
0.8085 Intermediate Similarity NPC310138
0.8085 Intermediate Similarity NPC114700
0.8085 Intermediate Similarity NPC134967
0.8072 Intermediate Similarity NPC261616
0.8072 Intermediate Similarity NPC16449
0.8068 Intermediate Similarity NPC20822
0.8049 Intermediate Similarity NPC324700
0.8049 Intermediate Similarity NPC80089
0.8049 Intermediate Similarity NPC224802
0.8049 Intermediate Similarity NPC171426
0.8049 Intermediate Similarity NPC34046
0.8046 Intermediate Similarity NPC213658
0.8046 Intermediate Similarity NPC45833
0.8046 Intermediate Similarity NPC43912
0.8046 Intermediate Similarity NPC140446
0.8046 Intermediate Similarity NPC110365
0.8046 Intermediate Similarity NPC62202
0.8025 Intermediate Similarity NPC163597
0.8025 Intermediate Similarity NPC136424
0.8023 Intermediate Similarity NPC232044
0.8023 Intermediate Similarity NPC290612
0.8023 Intermediate Similarity NPC273290
0.8 Intermediate Similarity NPC228994
0.8 Intermediate Similarity NPC272359
0.8 Intermediate Similarity NPC268578
0.8 Intermediate Similarity NPC311246
0.8 Intermediate Similarity NPC10476
0.8 Intermediate Similarity NPC139181
0.8 Intermediate Similarity NPC192501
0.8 Intermediate Similarity NPC2572
0.8 Intermediate Similarity NPC292458
0.8 Intermediate Similarity NPC74639
0.8 Intermediate Similarity NPC29342
0.8 Intermediate Similarity NPC97260
0.8 Intermediate Similarity NPC69953
0.8 Intermediate Similarity NPC217559
0.8 Intermediate Similarity NPC167644
0.8 Intermediate Similarity NPC48795
0.8 Intermediate Similarity NPC476837
0.7978 Intermediate Similarity NPC473269
0.7978 Intermediate Similarity NPC470114
0.7978 Intermediate Similarity NPC473542
0.7976 Intermediate Similarity NPC12933
0.7975 Intermediate Similarity NPC157422
0.7975 Intermediate Similarity NPC8004
0.7975 Intermediate Similarity NPC127283
0.7975 Intermediate Similarity NPC100586
0.7975 Intermediate Similarity NPC109457
0.7975 Intermediate Similarity NPC127094
0.7949 Intermediate Similarity NPC107919
0.7935 Intermediate Similarity NPC296936
0.7931 Intermediate Similarity NPC92139
0.7931 Intermediate Similarity NPC64862
0.7927 Intermediate Similarity NPC128951
0.7927 Intermediate Similarity NPC477227
0.7927 Intermediate Similarity NPC476719
0.7927 Intermediate Similarity NPC207010
0.7927 Intermediate Similarity NPC302578
0.7927 Intermediate Similarity NPC185915
0.7927 Intermediate Similarity NPC317913
0.7927 Intermediate Similarity NPC105208
0.7927 Intermediate Similarity NPC192046
0.7922 Intermediate Similarity NPC476928
0.7912 Intermediate Similarity NPC470424
0.7912 Intermediate Similarity NPC175
0.7912 Intermediate Similarity NPC113500
0.7912 Intermediate Similarity NPC305418
0.7912 Intermediate Similarity NPC3538
0.7912 Intermediate Similarity NPC45959
0.7912 Intermediate Similarity NPC477224
0.7912 Intermediate Similarity NPC252253
0.7907 Intermediate Similarity NPC471044
0.7907 Intermediate Similarity NPC227260
0.7907 Intermediate Similarity NPC473336
0.7901 Intermediate Similarity NPC472952
0.7901 Intermediate Similarity NPC478105
0.7901 Intermediate Similarity NPC472950
0.7889 Intermediate Similarity NPC149966
0.7889 Intermediate Similarity NPC5632
0.7882 Intermediate Similarity NPC2096
0.7882 Intermediate Similarity NPC208912
0.7882 Intermediate Similarity NPC296734
0.7865 Intermediate Similarity NPC131466
0.7865 Intermediate Similarity NPC228059
0.7865 Intermediate Similarity NPC269267
0.7857 Intermediate Similarity NPC471216
0.7857 Intermediate Similarity NPC471217
0.7857 Intermediate Similarity NPC206735

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477286 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
0.8049 Intermediate Similarity NPD6697 Approved
0.8049 Intermediate Similarity NPD6115 Approved
0.8049 Intermediate Similarity NPD6114 Approved
0.8049 Intermediate Similarity NPD6118 Approved
0.7949 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7927 Intermediate Similarity NPD6116 Phase 1
0.7805 Intermediate Similarity NPD6117 Approved
0.7647 Intermediate Similarity NPD6928 Phase 2
0.7609 Intermediate Similarity NPD8171 Discontinued
0.7561 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7312 Intermediate Similarity NPD8035 Phase 2
0.7312 Intermediate Similarity NPD8034 Phase 2
0.72 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7108 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7108 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD3703 Phase 2
0.7059 Intermediate Similarity NPD3702 Approved
0.6988 Remote Similarity NPD4787 Phase 1
0.6951 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6951 Remote Similarity NPD5360 Phase 3
0.6905 Remote Similarity NPD5777 Approved
0.6905 Remote Similarity NPD6081 Approved
0.6867 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6867 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6854 Remote Similarity NPD7525 Registered
0.6848 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6757 Remote Similarity NPD8377 Approved
0.6757 Remote Similarity NPD8294 Approved
0.6735 Remote Similarity NPD7991 Discontinued
0.6733 Remote Similarity NPD1700 Approved
0.6727 Remote Similarity NPD7327 Approved
0.6727 Remote Similarity NPD7328 Approved
0.6707 Remote Similarity NPD4224 Phase 2
0.67 Remote Similarity NPD7638 Approved
0.6696 Remote Similarity NPD8033 Approved
0.6696 Remote Similarity NPD8335 Approved
0.6696 Remote Similarity NPD8380 Approved
0.6696 Remote Similarity NPD8296 Approved
0.6696 Remote Similarity NPD8379 Approved
0.6696 Remote Similarity NPD8378 Approved
0.6667 Remote Similarity NPD7516 Approved
0.6667 Remote Similarity NPD371 Approved
0.6667 Remote Similarity NPD8133 Approved
0.6634 Remote Similarity NPD8418 Phase 2
0.6634 Remote Similarity NPD7640 Approved
0.6634 Remote Similarity NPD7639 Approved
0.663 Remote Similarity NPD3669 Approved
0.663 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6588 Remote Similarity NPD4789 Approved
0.6588 Remote Similarity NPD4244 Approved
0.6588 Remote Similarity NPD4245 Approved
0.6531 Remote Similarity NPD6399 Phase 3
0.6512 Remote Similarity NPD4758 Discontinued
0.6505 Remote Similarity NPD7632 Discontinued
0.6471 Remote Similarity NPD3698 Phase 2
0.6444 Remote Similarity NPD5364 Discontinued
0.6422 Remote Similarity NPD8297 Approved
0.6396 Remote Similarity NPD6940 Discontinued
0.6395 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6386 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1810 Approved
0.6364 Remote Similarity NPD4632 Approved
0.6364 Remote Similarity NPD1811 Approved
0.6356 Remote Similarity NPD7736 Approved
0.6355 Remote Similarity NPD7320 Approved
0.6355 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6325 Remote Similarity NPD7507 Approved
0.6321 Remote Similarity NPD6008 Approved
0.6321 Remote Similarity NPD7128 Approved
0.6321 Remote Similarity NPD5739 Approved
0.6321 Remote Similarity NPD6402 Approved
0.6321 Remote Similarity NPD6675 Approved
0.63 Remote Similarity NPD7748 Approved
0.6296 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6296 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6275 Remote Similarity NPD7902 Approved
0.6271 Remote Similarity NPD8293 Discontinued
0.6264 Remote Similarity NPD3671 Phase 1
0.625 Remote Similarity NPD8308 Discontinued
0.6239 Remote Similarity NPD7492 Approved
0.6207 Remote Similarity NPD2687 Approved
0.6207 Remote Similarity NPD2686 Approved
0.6207 Remote Similarity NPD2254 Approved
0.6204 Remote Similarity NPD6881 Approved
0.6204 Remote Similarity NPD6899 Approved
0.6186 Remote Similarity NPD7524 Approved
0.6186 Remote Similarity NPD6616 Approved
0.6182 Remote Similarity NPD8130 Phase 1
0.6174 Remote Similarity NPD6059 Approved
0.6174 Remote Similarity NPD6054 Approved
0.6174 Remote Similarity NPD6319 Approved
0.6167 Remote Similarity NPD7319 Approved
0.6162 Remote Similarity NPD6700 Approved
0.6162 Remote Similarity NPD6701 Clinical (unspecified phase)
0.6147 Remote Similarity NPD6373 Approved
0.6147 Remote Similarity NPD6372 Approved
0.6134 Remote Similarity NPD7078 Approved
0.6121 Remote Similarity NPD7503 Approved
0.6111 Remote Similarity NPD5697 Approved
0.6111 Remote Similarity NPD5701 Approved
0.61 Remote Similarity NPD6702 Approved
0.61 Remote Similarity NPD6703 Approved
0.6091 Remote Similarity NPD7102 Approved
0.6091 Remote Similarity NPD7290 Approved
0.6091 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6091 Remote Similarity NPD6883 Approved
0.6078 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6068 Remote Similarity NPD6370 Approved
0.6064 Remote Similarity NPD1780 Approved
0.6064 Remote Similarity NPD1779 Approved
0.6061 Remote Similarity NPD6051 Approved
0.6058 Remote Similarity NPD4225 Approved
0.6055 Remote Similarity NPD6011 Approved
0.6053 Remote Similarity NPD7115 Discovery
0.6053 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6053 Remote Similarity NPD6009 Approved
0.6042 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6036 Remote Similarity NPD6847 Approved
0.6036 Remote Similarity NPD6617 Approved
0.6036 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6036 Remote Similarity NPD6869 Approved
0.6036 Remote Similarity NPD6650 Approved
0.6036 Remote Similarity NPD6649 Approved
0.6017 Remote Similarity NPD7604 Phase 2
0.6 Remote Similarity NPD6014 Approved
0.6 Remote Similarity NPD6013 Approved
0.6 Remote Similarity NPD6012 Approved
0.5983 Remote Similarity NPD6015 Approved
0.5983 Remote Similarity NPD6016 Approved
0.5983 Remote Similarity NPD5983 Phase 2
0.5982 Remote Similarity NPD6882 Approved
0.598 Remote Similarity NPD7900 Approved
0.598 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5963 Remote Similarity NPD6412 Phase 2
0.5962 Remote Similarity NPD6083 Phase 2
0.5962 Remote Similarity NPD6084 Phase 2
0.5941 Remote Similarity NPD7515 Phase 2
0.5938 Remote Similarity NPD4788 Approved
0.5938 Remote Similarity NPD6695 Phase 3
0.5934 Remote Similarity NPD7339 Approved
0.5934 Remote Similarity NPD6942 Approved
0.5932 Remote Similarity NPD5988 Approved
0.5917 Remote Similarity NPD6336 Discontinued
0.5909 Remote Similarity NPD8174 Phase 2
0.59 Remote Similarity NPD5328 Approved
0.5882 Remote Similarity NPD4202 Approved
0.5876 Remote Similarity NPD4786 Approved
0.587 Remote Similarity NPD6933 Approved
0.5859 Remote Similarity NPD7750 Discontinued
0.5851 Remote Similarity NPD7645 Phase 2
0.5826 Remote Similarity NPD7755 Approved
0.5826 Remote Similarity NPD7754 Approved
0.582 Remote Similarity NPD6033 Approved
0.5818 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5818 Remote Similarity NPD7646 Clinical (unspecified phase)
0.581 Remote Similarity NPD4755 Approved
0.5804 Remote Similarity NPD4634 Approved
0.58 Remote Similarity NPD5737 Approved
0.58 Remote Similarity NPD6672 Approved
0.58 Remote Similarity NPD7513 Clinical (unspecified phase)
0.58 Remote Similarity NPD6903 Approved
0.5795 Remote Similarity NPD6705 Phase 1
0.5789 Remote Similarity NPD4748 Discontinued
0.5789 Remote Similarity NPD8298 Phase 2
0.5784 Remote Similarity NPD7637 Suspended
0.5784 Remote Similarity NPD6079 Approved
0.5769 Remote Similarity NPD5695 Phase 3
0.5766 Remote Similarity NPD6686 Approved
0.5758 Remote Similarity NPD7521 Approved
0.5758 Remote Similarity NPD5330 Approved
0.5758 Remote Similarity NPD7334 Approved
0.5758 Remote Similarity NPD7146 Approved
0.5758 Remote Similarity NPD6409 Approved
0.5758 Remote Similarity NPD6684 Approved
0.5758 Remote Similarity NPD3618 Phase 1
0.5755 Remote Similarity NPD5696 Approved
0.575 Remote Similarity NPD8328 Phase 3
0.575 Remote Similarity NPD6067 Discontinued
0.5745 Remote Similarity NPD4238 Approved
0.5745 Remote Similarity NPD4802 Phase 2
0.5727 Remote Similarity NPD6920 Discontinued
0.5726 Remote Similarity NPD6335 Approved
0.5714 Remote Similarity NPD6921 Approved
0.5714 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5701 Remote Similarity NPD5285 Approved
0.5701 Remote Similarity NPD4700 Approved
0.5701 Remote Similarity NPD5286 Approved
0.5701 Remote Similarity NPD4696 Approved
0.57 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5699 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5698 Remote Similarity NPD7909 Approved
0.569 Remote Similarity NPD6274 Approved
0.5688 Remote Similarity NPD7987 Approved
0.5688 Remote Similarity NPD7912 Approved
0.5688 Remote Similarity NPD7911 Approved
0.5688 Remote Similarity NPD7986 Approved
0.5678 Remote Similarity NPD7101 Approved
0.5678 Remote Similarity NPD7100 Approved
0.5673 Remote Similarity NPD6001 Approved
0.567 Remote Similarity NPD3667 Approved

Structure

External Identifiers

PubChem CID   11489865
ChEMBL   CHEMBL446594
ZINC  

Physicochemical Properties

Molecular Weight:  560.41
ALogP:  1.5829
MLogP:  4.54
XLogP:  8.534
# Rotatable Bonds:  17
Polar Surface Area:  82.06
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  40

Download Data

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