Natural Product: NPC104545

Natural Product ID:  NPC104545
Common Name:   Dysoxyhainic Acid G
IUPAC Name:   (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(3-methoxy-3-oxopropyl)-3,7,10a,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid
Synonyms:   Dysoxyhainic Acid G
Molecular Formula:   C31H48O4
Standard InCHIKey:  VFFRFMZAODQWSW-HTHQHRERSA-N
Standard InCHI:  InChI=1S/C31H48O4/c1-20(2)21-11-14-31(7)24(29(21,5)13-12-25(32)35-8)10-9-22-23-19-28(4,26(33)34)16-15-27(23,3)17-18-30(22,31)6/h9,21,23-24H,1,10-19H2,2-8H3,(H,33,34)/t21-,23-,24+,27+,28-,29-,30+,31+/m0/s1
Canonical SMILES:  COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C[C@](C)(CC2)C(=O)O)C)C)C(=C)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
NPO144 Dysoxylum hainanense Species Meliaceae Eukaryota PMID[21131198]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1533 Organism Saccharomyces Saccharomyces MIC > 50 ug/ml 23691978
NPT327 Organism Microsporum gypseum Microsporum gypseum MIC > 50 ug/ml 18656987
NPT2909 Organism Shigella flexneri Shigella flexneri MIC > 50 ug/ml 25240094
NPT329 Organism Trichophyton rubrum Trichophyton rubrum MIC > 50 ug/ml 15104515
NPT20 Organism Candida albicans Candida albicans MIC > 50 ug/ml 18991460
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 50 ug/ml 18443129
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC = 3.12 ug/ml 18280170
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 50 ug/ml DrugMatrix in vitro pharmacology data
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC = 3.12 ug/ml 16643028
NPT19 Organism Escherichia coli Escherichia coli MIC > 50 ug/ml 24359277
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 3.12 ug/ml 15974609

  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 NPC104545 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
0.9733 High Similarity NPC477057
0.973 High Similarity NPC110094
0.973 High Similarity NPC280654
0.973 High Similarity NPC260385
0.961 High Similarity NPC200752
0.96 High Similarity NPC199595
0.9595 High Similarity NPC471899
0.9595 High Similarity NPC471897
0.9595 High Similarity NPC107039
0.9474 High Similarity NPC37038
0.9459 High Similarity NPC89294
0.9351 High Similarity NPC221647
0.9342 High Similarity NPC231431
0.9342 High Similarity NPC16394
0.925 High Similarity NPC324063
0.9241 High Similarity NPC156981
0.9211 High Similarity NPC321514
0.9103 High Similarity NPC267691
0.9103 High Similarity NPC162632
0.9103 High Similarity NPC274050
0.9103 High Similarity NPC142244
0.9103 High Similarity NPC471898
0.9103 High Similarity NPC263272
0.9091 High Similarity NPC327674
0.9067 High Similarity NPC279666
0.9067 High Similarity NPC192540
0.9 High Similarity NPC96095
0.8987 High Similarity NPC251779
0.8987 High Similarity NPC69101
0.8974 High Similarity NPC267517
0.8947 High Similarity NPC69143
0.8933 High Similarity NPC166797
0.8933 High Similarity NPC476046
0.8933 High Similarity NPC241854
0.8933 High Similarity NPC103958
0.8933 High Similarity NPC251970
0.8933 High Similarity NPC283908
0.8933 High Similarity NPC183503
0.8933 High Similarity NPC161923
0.8919 High Similarity NPC160817
0.8916 High Similarity NPC474700
0.8902 High Similarity NPC173089
0.8902 High Similarity NPC158141
0.8875 High Similarity NPC70834
0.8861 High Similarity NPC327002
0.8861 High Similarity NPC278459
0.881 High Similarity NPC474728
0.881 High Similarity NPC198818
0.881 High Similarity NPC113989
0.881 High Similarity NPC120840
0.88 High Similarity NPC36310
0.8795 High Similarity NPC474511
0.8795 High Similarity NPC52169
0.8795 High Similarity NPC182797
0.8795 High Similarity NPC40552
0.8795 High Similarity NPC474474
0.8795 High Similarity NPC246708
0.8795 High Similarity NPC1753
0.878 High Similarity NPC73038
0.8765 High Similarity NPC477289
0.8706 High Similarity NPC285184
0.8706 High Similarity NPC77099
0.8706 High Similarity NPC470590
0.8706 High Similarity NPC60755
0.8701 High Similarity NPC899
0.8701 High Similarity NPC309399
0.869 High Similarity NPC274330
0.869 High Similarity NPC127689
0.869 High Similarity NPC290972
0.869 High Similarity NPC477973
0.869 High Similarity NPC470588
0.869 High Similarity NPC30522
0.869 High Similarity NPC270768
0.869 High Similarity NPC61543
0.869 High Similarity NPC234346
0.869 High Similarity NPC293048
0.869 High Similarity NPC198664
0.869 High Similarity NPC64872
0.869 High Similarity NPC130520
0.869 High Similarity NPC225585
0.869 High Similarity NPC281524
0.869 High Similarity NPC263393
0.869 High Similarity NPC25906
0.869 High Similarity NPC59263
0.869 High Similarity NPC143232
0.869 High Similarity NPC121798
0.8684 High Similarity NPC255168
0.8675 High Similarity NPC130577
0.8675 High Similarity NPC18064
0.8675 High Similarity NPC102683
0.8675 High Similarity NPC242468
0.8675 High Similarity NPC88716
0.8675 High Similarity NPC98442
0.8675 High Similarity NPC51700
0.8675 High Similarity NPC171203
0.8675 High Similarity NPC142415
0.8675 High Similarity NPC71507
0.8675 High Similarity NPC293564
0.8675 High Similarity NPC68160
0.8675 High Similarity NPC307426
0.8659 High Similarity NPC474537
0.8659 High Similarity NPC76333
0.8642 High Similarity NPC167103
0.8625 High Similarity NPC14203
0.8625 High Similarity NPC229584
0.8625 High Similarity NPC40228
0.8625 High Similarity NPC147066
0.8625 High Similarity NPC3915
0.8605 High Similarity NPC214756
0.8605 High Similarity NPC151722
0.8605 High Similarity NPC272075
0.8605 High Similarity NPC263780
0.8605 High Similarity NPC307335
0.8605 High Similarity NPC86368
0.8605 High Similarity NPC169343
0.8605 High Similarity NPC295643
0.8605 High Similarity NPC136313
0.8605 High Similarity NPC74855
0.859 High Similarity NPC472300
0.859 High Similarity NPC165711
0.8588 High Similarity NPC470589
0.8588 High Similarity NPC290614
0.8588 High Similarity NPC291028
0.8588 High Similarity NPC210037
0.8588 High Similarity NPC227467
0.8588 High Similarity NPC111110
0.8588 High Similarity NPC273621
0.8588 High Similarity NPC477872
0.8588 High Similarity NPC46441
0.8588 High Similarity NPC7260
0.8588 High Similarity NPC126369
0.8588 High Similarity NPC193750
0.8588 High Similarity NPC130278
0.8588 High Similarity NPC18872
0.8588 High Similarity NPC120968
0.8571 High Similarity NPC181225
0.8571 High Similarity NPC470629
0.8571 High Similarity NPC290690
0.8571 High Similarity NPC473242
0.8571 High Similarity NPC476844
0.8571 High Similarity NPC17733
0.8571 High Similarity NPC201027
0.8571 High Similarity NPC474512
0.8554 High Similarity NPC325594
0.8554 High Similarity NPC72638
0.8554 High Similarity NPC322159
0.8537 High Similarity NPC312660
0.8519 High Similarity NPC310989
0.8514 High Similarity NPC290445
0.8514 High Similarity NPC36616
0.8506 High Similarity NPC474963
0.8506 High Similarity NPC74751
0.8506 High Similarity NPC184006
0.8506 High Similarity NPC91010
0.8506 High Similarity NPC78580
0.8506 High Similarity NPC296164
0.8506 High Similarity NPC23621
0.8488 Intermediate Similarity NPC233455
0.8488 Intermediate Similarity NPC158030
0.8488 Intermediate Similarity NPC288833
0.8488 Intermediate Similarity NPC25299
0.8488 Intermediate Similarity NPC174167
0.8488 Intermediate Similarity NPC105189
0.8488 Intermediate Similarity NPC471588
0.8488 Intermediate Similarity NPC470036
0.8488 Intermediate Similarity NPC71074
0.8488 Intermediate Similarity NPC306541
0.8488 Intermediate Similarity NPC84319
0.8488 Intermediate Similarity NPC145067
0.8488 Intermediate Similarity NPC300351
0.8488 Intermediate Similarity NPC52021
0.8488 Intermediate Similarity NPC966
0.8488 Intermediate Similarity NPC65120
0.8488 Intermediate Similarity NPC230064
0.8488 Intermediate Similarity NPC4036
0.8488 Intermediate Similarity NPC235884
0.8488 Intermediate Similarity NPC474525
0.8488 Intermediate Similarity NPC155120
0.8488 Intermediate Similarity NPC472149
0.8488 Intermediate Similarity NPC324341
0.8488 Intermediate Similarity NPC187722
0.8488 Intermediate Similarity NPC38754
0.8488 Intermediate Similarity NPC228784
0.8488 Intermediate Similarity NPC282616
0.8488 Intermediate Similarity NPC6255
0.8481 Intermediate Similarity NPC179028
0.8481 Intermediate Similarity NPC239098
0.8481 Intermediate Similarity NPC4827
0.8471 Intermediate Similarity NPC161751
0.8471 Intermediate Similarity NPC474972
0.8471 Intermediate Similarity NPC95246
0.8471 Intermediate Similarity NPC474570
0.8462 Intermediate Similarity NPC180886
0.8462 Intermediate Similarity NPC246445
0.8452 Intermediate Similarity NPC46912
0.8452 Intermediate Similarity NPC96496
0.8452 Intermediate Similarity NPC162107
0.8442 Intermediate Similarity NPC237591
0.8442 Intermediate Similarity NPC301065
0.8442 Intermediate Similarity NPC3753

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC104545 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
0.8506 High Similarity NPD7748 Approved
0.8488 Intermediate Similarity NPD7515 Phase 2
0.8256 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.8222 Intermediate Similarity NPD7902 Approved
0.8182 Intermediate Similarity NPD6399 Phase 3
0.814 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7931 Intermediate Similarity NPD5737 Approved
0.7931 Intermediate Similarity NPD6672 Approved
0.7907 Intermediate Similarity NPD5330 Approved
0.7907 Intermediate Similarity NPD7334 Approved
0.7907 Intermediate Similarity NPD7521 Approved
0.7907 Intermediate Similarity NPD6409 Approved
0.7907 Intermediate Similarity NPD7146 Approved
0.7907 Intermediate Similarity NPD6684 Approved
0.7889 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7889 Intermediate Similarity NPD7900 Approved
0.7882 Intermediate Similarity NPD4786 Approved
0.7857 Intermediate Similarity NPD3667 Approved
0.7831 Intermediate Similarity NPD4695 Discontinued
0.7826 Intermediate Similarity NPD6083 Phase 2
0.7826 Intermediate Similarity NPD6084 Phase 2
0.7791 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD6903 Approved
0.7717 Intermediate Similarity NPD7614 Phase 1
0.7701 Intermediate Similarity NPD6098 Approved
0.7674 Intermediate Similarity NPD3665 Phase 1
0.7674 Intermediate Similarity NPD3666 Approved
0.7674 Intermediate Similarity NPD3133 Approved
0.7667 Intermediate Similarity NPD8034 Phase 2
0.7667 Intermediate Similarity NPD8035 Phase 2
0.7647 Intermediate Similarity NPD4223 Phase 3
0.7647 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD4221 Approved
0.764 Intermediate Similarity NPD6080 Approved
0.764 Intermediate Similarity NPD6904 Approved
0.764 Intermediate Similarity NPD6673 Approved
0.7614 Intermediate Similarity NPD3573 Approved
0.7609 Intermediate Similarity NPD5695 Phase 3
0.7586 Intermediate Similarity NPD5329 Approved
0.7553 Intermediate Similarity NPD5696 Approved
0.7527 Intermediate Similarity NPD7732 Phase 3
0.75 Intermediate Similarity NPD3618 Phase 1
0.75 Intermediate Similarity NPD7645 Phase 2
0.7473 Intermediate Similarity NPD5281 Approved
0.7473 Intermediate Similarity NPD5284 Approved
0.7473 Intermediate Similarity NPD6411 Approved
0.7471 Intermediate Similarity NPD3668 Phase 3
0.7471 Intermediate Similarity NPD4197 Approved
0.7444 Intermediate Similarity NPD5328 Approved
0.7444 Intermediate Similarity NPD4753 Phase 2
0.7419 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD3617 Approved
0.7368 Intermediate Similarity NPD7638 Approved
0.7333 Intermediate Similarity NPD5208 Approved
0.7303 Intermediate Similarity NPD4693 Phase 3
0.7303 Intermediate Similarity NPD4138 Approved
0.7303 Intermediate Similarity NPD4689 Approved
0.7303 Intermediate Similarity NPD4623 Approved
0.7303 Intermediate Similarity NPD5205 Approved
0.7303 Intermediate Similarity NPD4519 Discontinued
0.7303 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD4688 Approved
0.7303 Intermediate Similarity NPD4690 Approved
0.7292 Intermediate Similarity NPD7639 Approved
0.7292 Intermediate Similarity NPD7640 Approved
0.7283 Intermediate Similarity NPD6079 Approved
0.7283 Intermediate Similarity NPD6050 Approved
0.7283 Intermediate Similarity NPD5693 Phase 1
0.7273 Intermediate Similarity NPD7128 Approved
0.7273 Intermediate Similarity NPD6675 Approved
0.7273 Intermediate Similarity NPD6402 Approved
0.7273 Intermediate Similarity NPD5739 Approved
0.7253 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7253 Intermediate Similarity NPD6101 Approved
0.7174 Intermediate Similarity NPD5692 Phase 3
0.7159 Intermediate Similarity NPD4788 Approved
0.7129 Intermediate Similarity NPD6881 Approved
0.7129 Intermediate Similarity NPD7320 Approved
0.7129 Intermediate Similarity NPD6899 Approved
0.7111 Intermediate Similarity NPD5279 Phase 3
0.7111 Intermediate Similarity NPD4694 Approved
0.7111 Intermediate Similarity NPD5280 Approved
0.7111 Intermediate Similarity NPD5690 Phase 2
0.7097 Intermediate Similarity NPD5694 Approved
0.7089 Intermediate Similarity NPD4224 Phase 2
0.7073 Intermediate Similarity NPD6081 Approved
0.7073 Intermediate Similarity NPD4243 Approved
0.7059 Intermediate Similarity NPD6373 Approved
0.7059 Intermediate Similarity NPD6372 Approved
0.7053 Intermediate Similarity NPD5210 Approved
0.7053 Intermediate Similarity NPD4629 Approved
0.7037 Intermediate Similarity NPD4137 Phase 3
0.703 Intermediate Similarity NPD6412 Phase 2
0.703 Intermediate Similarity NPD5697 Approved
0.703 Intermediate Similarity NPD5701 Approved
0.7024 Intermediate Similarity NPD8039 Approved
0.7024 Intermediate Similarity NPD7339 Approved
0.7024 Intermediate Similarity NPD6942 Approved
0.7021 Intermediate Similarity NPD4202 Approved
0.7011 Intermediate Similarity NPD7525 Registered
0.699 Remote Similarity NPD7290 Approved
0.699 Remote Similarity NPD6883 Approved
0.699 Remote Similarity NPD7102 Approved
0.6989 Remote Similarity NPD5207 Approved
0.6979 Remote Similarity NPD5222 Approved
0.6979 Remote Similarity NPD5221 Approved
0.6979 Remote Similarity NPD4697 Phase 3
0.6979 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6961 Remote Similarity NPD6011 Approved
0.6951 Remote Similarity NPD4691 Approved
0.6951 Remote Similarity NPD4747 Approved
0.6947 Remote Similarity NPD6001 Approved
0.6941 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6941 Remote Similarity NPD6117 Approved
0.6939 Remote Similarity NPD6404 Discontinued
0.6932 Remote Similarity NPD4139 Approved
0.6932 Remote Similarity NPD4692 Approved
0.6923 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6923 Remote Similarity NPD6649 Approved
0.6923 Remote Similarity NPD6869 Approved
0.6923 Remote Similarity NPD6847 Approved
0.6923 Remote Similarity NPD8130 Phase 1
0.6923 Remote Similarity NPD6617 Approved
0.6923 Remote Similarity NPD6650 Approved
0.6914 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6907 Remote Similarity NPD5173 Approved
0.6907 Remote Similarity NPD4755 Approved
0.6905 Remote Similarity NPD4784 Approved
0.6905 Remote Similarity NPD4785 Approved
0.6905 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6897 Remote Similarity NPD4195 Approved
0.6893 Remote Similarity NPD6014 Approved
0.6893 Remote Similarity NPD6013 Approved
0.6893 Remote Similarity NPD6012 Approved
0.6882 Remote Similarity NPD6051 Approved
0.686 Remote Similarity NPD6116 Phase 1
0.6857 Remote Similarity NPD6882 Approved
0.6857 Remote Similarity NPD8297 Approved
0.6842 Remote Similarity NPD5779 Approved
0.6842 Remote Similarity NPD5778 Approved
0.6796 Remote Similarity NPD6686 Approved
0.6782 Remote Similarity NPD6114 Approved
0.6782 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6782 Remote Similarity NPD6118 Approved
0.6782 Remote Similarity NPD6697 Approved
0.6782 Remote Similarity NPD6115 Approved
0.6768 Remote Similarity NPD4700 Approved
0.6768 Remote Similarity NPD5286 Approved
0.6768 Remote Similarity NPD5285 Approved
0.6768 Remote Similarity NPD4696 Approved
0.6759 Remote Similarity NPD7115 Discovery
0.6733 Remote Similarity NPD6052 Approved
0.6731 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6706 Remote Similarity NPD4058 Approved
0.6706 Remote Similarity NPD5733 Approved
0.6701 Remote Similarity NPD5654 Approved
0.67 Remote Similarity NPD5223 Approved
0.6667 Remote Similarity NPD6868 Approved
0.6667 Remote Similarity NPD5777 Approved
0.6667 Remote Similarity NPD7331 Phase 2
0.6636 Remote Similarity NPD4632 Approved
0.6634 Remote Similarity NPD7632 Discontinued
0.6634 Remote Similarity NPD4633 Approved
0.6634 Remote Similarity NPD5224 Approved
0.6634 Remote Similarity NPD5226 Approved
0.6634 Remote Similarity NPD5211 Phase 2
0.6634 Remote Similarity NPD5225 Approved
0.6632 Remote Similarity NPD4096 Approved
0.663 Remote Similarity NPD1694 Approved
0.6628 Remote Similarity NPD5275 Approved
0.6628 Remote Similarity NPD3702 Approved
0.6628 Remote Similarity NPD4190 Phase 3
0.6602 Remote Similarity NPD6008 Approved
0.6593 Remote Similarity NPD5362 Discontinued
0.6569 Remote Similarity NPD5174 Approved
0.6569 Remote Similarity NPD5175 Approved
0.6569 Remote Similarity NPD4754 Approved
0.6566 Remote Similarity NPD5959 Approved
0.6562 Remote Similarity NPD7637 Suspended
0.6556 Remote Similarity NPD8028 Phase 2
0.6556 Remote Similarity NPD5369 Approved
0.6549 Remote Similarity NPD8328 Phase 3
0.6548 Remote Similarity NPD4245 Approved
0.6548 Remote Similarity NPD4244 Approved
0.6548 Remote Similarity NPD4789 Approved
0.6545 Remote Similarity NPD6335 Approved
0.6543 Remote Similarity NPD7341 Phase 2
0.6538 Remote Similarity NPD6614 Approved
0.6533 Remote Similarity NPD3194 Approved
0.6533 Remote Similarity NPD4266 Approved
0.6533 Remote Similarity NPD3196 Approved
0.6533 Remote Similarity NPD3195 Phase 2
0.6514 Remote Similarity NPD6274 Approved
0.6512 Remote Similarity NPD4687 Approved
0.6512 Remote Similarity NPD6926 Approved
0.6512 Remote Similarity NPD6924 Approved
0.6506 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6506 Remote Similarity NPD5360 Phase 3
0.6505 Remote Similarity NPD5141 Approved
0.65 Remote Similarity NPD4225 Approved

Structure

External Identifiers

PubChem CID   50942505
ChEMBL   CHEMBL1642040
ZINC  

Physicochemical Properties

Molecular Weight:  484.36
ALogP:  3.2142
MLogP:  4.43
XLogP:  9.493
# Rotatable Bonds:  14
Polar Surface Area:  63.6
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  35

Download Data

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Structure MOL file  
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Biological Activities  
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