Natural Product: NPC477284

Natural Product ID:  NPC477284
Common Name:   n.a.
IUPAC Name:   [(1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-1,3-diacetyloxy-17-[(2S,5R)-5-(2-acetyloxypropan-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:   C38H60O9
Standard InCHIKey:  CSLSINMBGVKCNB-UXSFOGSZSA-N
Standard InCHI:  InChI=1S/C38H60O9/c1-21(39)43-26-19-28-35(9,17-14-27-33(5,6)30(44-22(2)40)20-31(38(27,28)12)45-23(3)41)36(10)16-13-25(32(26)36)37(11)18-15-29(47-37)34(7,8)46-24(4)42/h25-32H,13-20H2,1-12H3/t25-,26+,27-,28-,29+,30+,31+,32-,35+,36+,37-,38-/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(OC(=O)C)(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

  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 NPC477284 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
0.9605 High Similarity NPC477287
0.95 High Similarity NPC477283
0.9259 High Similarity NPC215968
0.9259 High Similarity NPC155531
0.9 High Similarity NPC286719
0.9 High Similarity NPC477286
0.8889 High Similarity NPC477285
0.8889 High Similarity NPC111582
0.8875 High Similarity NPC190940
0.881 High Similarity NPC201607
0.881 High Similarity NPC56777
0.8721 High Similarity NPC473066
0.8571 High Similarity NPC103782
0.8571 High Similarity NPC114378
0.8537 High Similarity NPC60018
0.8537 High Similarity NPC202688
0.8537 High Similarity NPC154043
0.8452 Intermediate Similarity NPC266651
0.8415 Intermediate Similarity NPC470154
0.8415 Intermediate Similarity NPC73515
0.8395 Intermediate Similarity NPC476176
0.8395 Intermediate Similarity NPC477282
0.8395 Intermediate Similarity NPC81074
0.8375 Intermediate Similarity NPC212453
0.8333 Intermediate Similarity NPC237071
0.8333 Intermediate Similarity NPC203434
0.8333 Intermediate Similarity NPC145553
0.8333 Intermediate Similarity NPC238796
0.8313 Intermediate Similarity NPC470155
0.8313 Intermediate Similarity NPC477447
0.8313 Intermediate Similarity NPC477446
0.8293 Intermediate Similarity NPC471217
0.8293 Intermediate Similarity NPC471216
0.8293 Intermediate Similarity NPC474714
0.8202 Intermediate Similarity NPC256104
0.8202 Intermediate Similarity NPC122083
0.8202 Intermediate Similarity NPC182740
0.8202 Intermediate Similarity NPC211845
0.8202 Intermediate Similarity NPC35164
0.8193 Intermediate Similarity NPC71541
0.8193 Intermediate Similarity NPC470156
0.8182 Intermediate Similarity NPC470114
0.8172 Intermediate Similarity NPC475574
0.8171 Intermediate Similarity NPC220379
0.8152 Intermediate Similarity NPC292775
0.8148 Intermediate Similarity NPC64081
0.8148 Intermediate Similarity NPC133596
0.8148 Intermediate Similarity NPC11907
0.8148 Intermediate Similarity NPC474574
0.814 Intermediate Similarity NPC131365
0.8132 Intermediate Similarity NPC156377
0.8132 Intermediate Similarity NPC116683
0.8125 Intermediate Similarity NPC478105
0.8111 Intermediate Similarity NPC191915
0.8111 Intermediate Similarity NPC151214
0.8101 Intermediate Similarity NPC123122
0.8072 Intermediate Similarity NPC472951
0.8072 Intermediate Similarity NPC472943
0.8072 Intermediate Similarity NPC475456
0.8068 Intermediate Similarity NPC82955
0.8049 Intermediate Similarity NPC471045
0.8046 Intermediate Similarity NPC5943
0.8022 Intermediate Similarity NPC94582
0.8022 Intermediate Similarity NPC57964
0.8022 Intermediate Similarity NPC21897
0.8 Intermediate Similarity NPC167644
0.8 Intermediate Similarity NPC272359
0.8 Intermediate Similarity NPC311246
0.7979 Intermediate Similarity NPC472081
0.7979 Intermediate Similarity NPC476512
0.7979 Intermediate Similarity NPC108227
0.7935 Intermediate Similarity NPC296936
0.7935 Intermediate Similarity NPC252056
0.7931 Intermediate Similarity NPC474008
0.7912 Intermediate Similarity NPC477495
0.7912 Intermediate Similarity NPC477224
0.7912 Intermediate Similarity NPC3538
0.7912 Intermediate Similarity NPC113500
0.7907 Intermediate Similarity NPC18953
0.7907 Intermediate Similarity NPC320824
0.7907 Intermediate Similarity NPC65133
0.7901 Intermediate Similarity NPC91387
0.7901 Intermediate Similarity NPC270306
0.7901 Intermediate Similarity NPC186851
0.7901 Intermediate Similarity NPC231680
0.7895 Intermediate Similarity NPC134967
0.7895 Intermediate Similarity NPC114700
0.7895 Intermediate Similarity NPC470029
0.7895 Intermediate Similarity NPC310138
0.7889 Intermediate Similarity NPC210759
0.7889 Intermediate Similarity NPC229801
0.7889 Intermediate Similarity NPC219516
0.7889 Intermediate Similarity NPC307167
0.7882 Intermediate Similarity NPC475388
0.7882 Intermediate Similarity NPC13494
0.7882 Intermediate Similarity NPC470611
0.7875 Intermediate Similarity NPC476718
0.7872 Intermediate Similarity NPC470030
0.7865 Intermediate Similarity NPC20822
0.7857 Intermediate Similarity NPC16449
0.7841 Intermediate Similarity NPC43912
0.7841 Intermediate Similarity NPC45833
0.7841 Intermediate Similarity NPC210658
0.7841 Intermediate Similarity NPC213658
0.7841 Intermediate Similarity NPC140446
0.7841 Intermediate Similarity NPC161928
0.7841 Intermediate Similarity NPC110365
0.7841 Intermediate Similarity NPC62202
0.7831 Intermediate Similarity NPC43463
0.7812 Intermediate Similarity NPC476837
0.7812 Intermediate Similarity NPC97260
0.7812 Intermediate Similarity NPC139181
0.7791 Intermediate Similarity NPC473742
0.7791 Intermediate Similarity NPC69953
0.7791 Intermediate Similarity NPC470070
0.7778 Intermediate Similarity NPC472945
0.7778 Intermediate Similarity NPC472944
0.7778 Intermediate Similarity NPC473542
0.7778 Intermediate Similarity NPC10274
0.7778 Intermediate Similarity NPC279329
0.7765 Intermediate Similarity NPC476494
0.7765 Intermediate Similarity NPC119922
0.7765 Intermediate Similarity NPC116320
0.7753 Intermediate Similarity NPC128475
0.7753 Intermediate Similarity NPC470872
0.775 Intermediate Similarity NPC252182
0.775 Intermediate Similarity NPC470071
0.775 Intermediate Similarity NPC1340
0.775 Intermediate Similarity NPC187471
0.7727 Intermediate Similarity NPC64862
0.7727 Intermediate Similarity NPC471411
0.7727 Intermediate Similarity NPC471410
0.7717 Intermediate Similarity NPC45959
0.7717 Intermediate Similarity NPC24960
0.7717 Intermediate Similarity NPC305418
0.7717 Intermediate Similarity NPC252253
0.7717 Intermediate Similarity NPC473774
0.7717 Intermediate Similarity NPC175
0.7711 Intermediate Similarity NPC171658
0.7692 Intermediate Similarity NPC5632
0.7692 Intermediate Similarity NPC36372
0.7692 Intermediate Similarity NPC293609
0.7692 Intermediate Similarity NPC149966
0.7683 Intermediate Similarity NPC158208
0.7683 Intermediate Similarity NPC196136
0.7683 Intermediate Similarity NPC243027
0.7677 Intermediate Similarity NPC473517
0.7674 Intermediate Similarity NPC208912
0.7674 Intermediate Similarity NPC242771
0.7674 Intermediate Similarity NPC100366
0.7674 Intermediate Similarity NPC164289
0.7674 Intermediate Similarity NPC2096
0.7674 Intermediate Similarity NPC311642
0.7667 Intermediate Similarity NPC131466
0.766 Intermediate Similarity NPC477223
0.766 Intermediate Similarity NPC477222
0.766 Intermediate Similarity NPC470591
0.7653 Intermediate Similarity NPC306776
0.7647 Intermediate Similarity NPC186594
0.7634 Intermediate Similarity NPC473065
0.7634 Intermediate Similarity NPC473067
0.7634 Intermediate Similarity NPC241047
0.7634 Intermediate Similarity NPC473064
0.7619 Intermediate Similarity NPC471769
0.7614 Intermediate Similarity NPC235402
0.7614 Intermediate Similarity NPC290612
0.7609 Intermediate Similarity NPC88962
0.7609 Intermediate Similarity NPC277774
0.7609 Intermediate Similarity NPC475307
0.7609 Intermediate Similarity NPC144790
0.7609 Intermediate Similarity NPC149400
0.7604 Intermediate Similarity NPC476838
0.7604 Intermediate Similarity NPC476839
0.759 Intermediate Similarity NPC136424
0.7586 Intermediate Similarity NPC475820
0.7586 Intermediate Similarity NPC213737
0.7586 Intermediate Similarity NPC474284
0.7586 Intermediate Similarity NPC29342
0.7586 Intermediate Similarity NPC474253
0.7586 Intermediate Similarity NPC474346
0.7586 Intermediate Similarity NPC2572
0.7579 Intermediate Similarity NPC473638
0.7561 Intermediate Similarity NPC192501
0.7561 Intermediate Similarity NPC304499
0.7561 Intermediate Similarity NPC10476
0.7561 Intermediate Similarity NPC55508
0.7561 Intermediate Similarity NPC228994
0.7558 Intermediate Similarity NPC58631
0.7558 Intermediate Similarity NPC211049
0.7556 Intermediate Similarity NPC281004
0.7556 Intermediate Similarity NPC221993
0.7556 Intermediate Similarity NPC476379
0.7556 Intermediate Similarity NPC476435
0.7556 Intermediate Similarity NPC473436
0.7556 Intermediate Similarity NPC471221
0.7553 Intermediate Similarity NPC111834
0.7553 Intermediate Similarity NPC304011
0.7553 Intermediate Similarity NPC306797
0.7553 Intermediate Similarity NPC169270
0.7553 Intermediate Similarity NPC475178

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477284 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
0.7419 Intermediate Similarity NPD8171 Discontinued
0.7412 Intermediate Similarity NPD6118 Approved
0.7412 Intermediate Similarity NPD6114 Approved
0.7412 Intermediate Similarity NPD6115 Approved
0.7412 Intermediate Similarity NPD6697 Approved
0.7294 Intermediate Similarity NPD6116 Phase 1
0.7284 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD6928 Phase 2
0.7176 Intermediate Similarity NPD6117 Approved
0.703 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.6941 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6905 Remote Similarity NPD5777 Approved
0.6771 Remote Similarity NPD8035 Phase 2
0.6771 Remote Similarity NPD8034 Phase 2
0.6733 Remote Similarity NPD1700 Approved
0.6727 Remote Similarity NPD7327 Approved
0.6727 Remote Similarity NPD7328 Approved
0.6696 Remote Similarity NPD8380 Approved
0.6696 Remote Similarity NPD8296 Approved
0.6696 Remote Similarity NPD8379 Approved
0.6696 Remote Similarity NPD8335 Approved
0.6696 Remote Similarity NPD8378 Approved
0.6667 Remote Similarity NPD7516 Approved
0.6607 Remote Similarity NPD8377 Approved
0.6607 Remote Similarity NPD8294 Approved
0.6566 Remote Similarity NPD7991 Discontinued
0.6549 Remote Similarity NPD8033 Approved
0.6514 Remote Similarity NPD8133 Approved
0.6512 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6512 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6477 Remote Similarity NPD3703 Phase 2
0.6477 Remote Similarity NPD3702 Approved
0.6476 Remote Similarity NPD6008 Approved
0.6452 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6452 Remote Similarity NPD3669 Approved
0.6421 Remote Similarity NPD8308 Discontinued
0.6415 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6395 Remote Similarity NPD2686 Approved
0.6395 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6395 Remote Similarity NPD4787 Phase 1
0.6395 Remote Similarity NPD2687 Approved
0.6395 Remote Similarity NPD2254 Approved
0.6373 Remote Similarity NPD7638 Approved
0.6353 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6353 Remote Similarity NPD5360 Phase 3
0.6322 Remote Similarity NPD6081 Approved
0.6316 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6311 Remote Similarity NPD7640 Approved
0.6311 Remote Similarity NPD7639 Approved
0.6304 Remote Similarity NPD7525 Registered
0.6279 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6279 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6273 Remote Similarity NPD8297 Approved
0.6265 Remote Similarity NPD371 Approved
0.6239 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6237 Remote Similarity NPD1779 Approved
0.6237 Remote Similarity NPD1780 Approved
0.6218 Remote Similarity NPD7736 Approved
0.6204 Remote Similarity NPD5345 Clinical (unspecified phase)
0.619 Remote Similarity NPD7632 Discontinued
0.6186 Remote Similarity NPD7507 Approved
0.6167 Remote Similarity NPD7319 Approved
0.6154 Remote Similarity NPD8418 Phase 2
0.6147 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6147 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6134 Remote Similarity NPD8293 Discontinued
0.6118 Remote Similarity NPD4224 Phase 2
0.6106 Remote Similarity NPD6940 Discontinued
0.6102 Remote Similarity NPD7492 Approved
0.6078 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6061 Remote Similarity NPD6051 Approved
0.6055 Remote Similarity NPD7320 Approved
0.605 Remote Similarity NPD6616 Approved
0.604 Remote Similarity NPD6399 Phase 3
0.6034 Remote Similarity NPD6059 Approved
0.6034 Remote Similarity NPD6054 Approved
0.6034 Remote Similarity NPD6319 Approved
0.6023 Remote Similarity NPD4789 Approved
0.6023 Remote Similarity NPD4245 Approved
0.6023 Remote Similarity NPD4244 Approved
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 NPD6372 Approved
0.6 Remote Similarity NPD1811 Approved
0.6 Remote Similarity NPD1810 Approved
0.6 Remote Similarity NPD7078 Approved
0.6 Remote Similarity NPD6373 Approved
0.5983 Remote Similarity NPD7503 Approved
0.598 Remote Similarity NPD7900 Approved
0.598 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5955 Remote Similarity NPD4758 Discontinued
0.5932 Remote Similarity NPD6370 Approved
0.5929 Remote Similarity NPD4632 Approved
0.5914 Remote Similarity NPD5364 Discontinued
0.5913 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5909 Remote Similarity NPD6881 Approved
0.5909 Remote Similarity NPD6899 Approved
0.5909 Remote Similarity NPD3698 Phase 2
0.5893 Remote Similarity NPD8130 Phase 1
0.5893 Remote Similarity NPD6649 Approved
0.5893 Remote Similarity NPD6650 Approved
0.5876 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5859 Remote Similarity NPD7524 Approved
0.5847 Remote Similarity NPD6016 Approved
0.5847 Remote Similarity NPD6015 Approved
0.5841 Remote Similarity NPD6882 Approved
0.5825 Remote Similarity NPD7748 Approved
0.5818 Remote Similarity NPD5697 Approved
0.5818 Remote Similarity NPD5701 Approved
0.5814 Remote Similarity NPD3171 Clinical (unspecified phase)
0.581 Remote Similarity NPD7902 Approved
0.5804 Remote Similarity NPD7102 Approved
0.5804 Remote Similarity NPD7290 Approved
0.5804 Remote Similarity NPD6883 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
0.5798 Remote Similarity NPD5988 Approved
0.5795 Remote Similarity NPD229 Approved
0.5776 Remote Similarity NPD6009 Approved
0.5773 Remote Similarity NPD6695 Phase 3
0.5766 Remote Similarity NPD8174 Phase 2
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
0.5752 Remote Similarity NPD6617 Approved
0.5752 Remote Similarity NPD6869 Approved
0.5752 Remote Similarity NPD6847 Approved
0.575 Remote Similarity NPD7604 Phase 2
0.5745 Remote Similarity NPD3671 Phase 1
0.5714 Remote Similarity NPD5983 Phase 2
0.5714 Remote Similarity NPD6921 Approved
0.5714 Remote Similarity NPD6014 Approved
0.5714 Remote Similarity NPD6012 Approved
0.5714 Remote Similarity NPD6013 Approved
0.57 Remote Similarity NPD7750 Discontinued
0.5688 Remote Similarity NPD7987 Approved
0.5688 Remote Similarity NPD7911 Approved
0.5688 Remote Similarity NPD7912 Approved
0.5688 Remote Similarity NPD7986 Approved
0.5686 Remote Similarity NPD6701 Clinical (unspecified phase)
0.5686 Remote Similarity NPD6700 Approved
0.5676 Remote Similarity NPD6412 Phase 2
0.5673 Remote Similarity NPD6001 Approved
0.566 Remote Similarity NPD6084 Phase 2
0.566 Remote Similarity NPD6083 Phase 2
0.5656 Remote Similarity NPD6336 Discontinued
0.5641 Remote Similarity NPD7115 Discovery
0.5638 Remote Similarity NPD8144 Approved
0.5638 Remote Similarity NPD8143 Approved
0.5631 Remote Similarity NPD6702 Approved
0.5631 Remote Similarity NPD7637 Suspended
0.5631 Remote Similarity NPD6703 Approved
0.5625 Remote Similarity NPD6011 Approved
0.5625 Remote Similarity NPD6686 Approved
0.562 Remote Similarity NPD8328 Phase 3
0.5614 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5607 Remote Similarity NPD4225 Approved
0.56 Remote Similarity NPD6098 Approved

Structure

External Identifiers

PubChem CID   10372203
ChEMBL   CHEMBL505935
ZINC  

Physicochemical Properties

Molecular Weight:  660.42
ALogP:  1.768
MLogP:  4.65
XLogP:  8.562
# Rotatable Bonds:  22
Polar Surface Area:  114.43
# H-Bond Aceptor:  9
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  47

Download Data

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