Natural Product: NPC142244

Natural Product ID:  NPC142244
Common Name:   Dysoxyhainic Acid J
IUPAC Name:   3-[(1S,2R,4aS,4bR,6aR,10aR)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a-octahydro-2H-chrysen-1-yl]propanoic acid
Synonyms:   Dysoxyhainic Acid J
Molecular Formula:   C30H48O3
Standard InCHIKey:  GAWVZHKNUSCPAY-YSFYVZBISA-N
Standard InCHI:  InChI=1S/C30H48O3/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6,13-12-24(31)32)22(26(3,4)33)11-14-30(23,29)8/h9-10,21-22,33H,11-19H2,1-8H3,(H,31,32)/t21-,22-,27+,28-,29+,30+/m0/s1
Canonical SMILES:  OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2(C1=CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)C)C(O)(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
NPT19 Organism Escherichia coli Escherichia coli MIC > 50 ug/ml PubChem BioAssay data set
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC > 50 ug/ml PubChem BioAssay data set
NPT329 Organism Trichophyton rubrum Trichophyton rubrum MIC > 50 ug/ml 25729554
NPT327 Organism Microsporum gypseum Microsporum gypseum MIC > 50 ug/ml 19072209
NPT20 Organism Candida albicans Candida albicans MIC > 50 ug/ml 18077363
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC > 50 ug/ml 23030826
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC > 50 ug/ml 25128665
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 50 ug/ml 2853205
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 50 ug/ml 18364258
NPT1533 Organism Saccharomyces Saccharomyces MIC > 50 ug/ml 20100877
NPT2909 Organism Shigella flexneri Shigella flexneri MIC > 50 ug/ml 25462220

  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 NPC142244 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 NPC231431
0.9605 High Similarity NPC37038
0.9487 High Similarity NPC70834
0.9467 High Similarity NPC471899
0.9467 High Similarity NPC471897
0.9467 High Similarity NPC107039
0.9342 High Similarity NPC110094
0.9342 High Similarity NPC260385
0.9342 High Similarity NPC280654
0.9333 High Similarity NPC89294
0.9231 High Similarity NPC274050
0.9231 High Similarity NPC162632
0.9231 High Similarity NPC471898
0.9231 High Similarity NPC263272
0.9231 High Similarity NPC267691
0.9221 High Similarity NPC16394
0.9221 High Similarity NPC199595
0.9125 High Similarity NPC156981
0.9114 High Similarity NPC251779
0.9114 High Similarity NPC69101
0.9103 High Similarity NPC104545
0.9079 High Similarity NPC309399
0.8987 High Similarity NPC221647
0.8947 High Similarity NPC192540
0.8947 High Similarity NPC476844
0.8947 High Similarity NPC279666
0.8902 High Similarity NPC324063
0.8889 High Similarity NPC96095
0.8861 High Similarity NPC477057
0.8846 High Similarity NPC321514
0.8846 High Similarity NPC179028
0.8831 High Similarity NPC69143
0.8816 High Similarity NPC283908
0.8816 High Similarity NPC161923
0.8816 High Similarity NPC251970
0.8816 High Similarity NPC476046
0.8816 High Similarity NPC241854
0.8816 High Similarity NPC103958
0.8816 High Similarity NPC3753
0.8816 High Similarity NPC301065
0.8816 High Similarity NPC237591
0.8816 High Similarity NPC183503
0.881 High Similarity NPC95246
0.881 High Similarity NPC161751
0.881 High Similarity NPC474972
0.88 High Similarity NPC160817
0.878 High Similarity NPC474537
0.8765 High Similarity NPC200752
0.8765 High Similarity NPC69279
0.8765 High Similarity NPC83569
0.875 High Similarity NPC278459
0.875 High Similarity NPC147066
0.8718 High Similarity NPC165711
0.8684 High Similarity NPC36310
0.8659 High Similarity NPC477289
0.8625 High Similarity NPC267517
0.8605 High Similarity NPC301244
0.859 High Similarity NPC899
0.8588 High Similarity NPC112454
0.8588 High Similarity NPC474686
0.8571 High Similarity NPC71507
0.8571 High Similarity NPC18064
0.8571 High Similarity NPC171203
0.8571 High Similarity NPC307426
0.8571 High Similarity NPC88716
0.8571 High Similarity NPC293564
0.8571 High Similarity NPC102683
0.8571 High Similarity NPC68160
0.8571 High Similarity NPC158141
0.8571 High Similarity NPC142415
0.8571 High Similarity NPC130577
0.8571 High Similarity NPC255168
0.8571 High Similarity NPC98442
0.8571 High Similarity NPC51700
0.8571 High Similarity NPC173089
0.8571 High Similarity NPC242468
0.8537 High Similarity NPC102197
0.8519 High Similarity NPC38350
0.8519 High Similarity NPC327002
0.8519 High Similarity NPC3915
0.8519 High Similarity NPC201912
0.8506 High Similarity NPC263780
0.85 High Similarity NPC477371
0.85 High Similarity NPC215843
0.8481 Intermediate Similarity NPC66105
0.8471 Intermediate Similarity NPC473242
0.8471 Intermediate Similarity NPC474474
0.8471 Intermediate Similarity NPC181225
0.8471 Intermediate Similarity NPC40552
0.8471 Intermediate Similarity NPC17733
0.8471 Intermediate Similarity NPC474511
0.8471 Intermediate Similarity NPC246708
0.8471 Intermediate Similarity NPC470629
0.8471 Intermediate Similarity NPC1753
0.8471 Intermediate Similarity NPC52169
0.8471 Intermediate Similarity NPC290690
0.8471 Intermediate Similarity NPC182797
0.8471 Intermediate Similarity NPC474512
0.8462 Intermediate Similarity NPC201027
0.8452 Intermediate Similarity NPC72638
0.8452 Intermediate Similarity NPC73038
0.8415 Intermediate Similarity NPC310989
0.8415 Intermediate Similarity NPC260956
0.8415 Intermediate Similarity NPC320514
0.8409 Intermediate Similarity NPC80365
0.8391 Intermediate Similarity NPC174167
0.8391 Intermediate Similarity NPC470036
0.8375 Intermediate Similarity NPC4827
0.8372 Intermediate Similarity NPC293048
0.8372 Intermediate Similarity NPC274330
0.8372 Intermediate Similarity NPC198664
0.8372 Intermediate Similarity NPC59263
0.8372 Intermediate Similarity NPC130520
0.8372 Intermediate Similarity NPC121798
0.8372 Intermediate Similarity NPC263393
0.8372 Intermediate Similarity NPC477973
0.8372 Intermediate Similarity NPC61543
0.8372 Intermediate Similarity NPC225585
0.8372 Intermediate Similarity NPC470588
0.8372 Intermediate Similarity NPC234346
0.8372 Intermediate Similarity NPC281524
0.8372 Intermediate Similarity NPC25906
0.8372 Intermediate Similarity NPC127689
0.8372 Intermediate Similarity NPC64872
0.8372 Intermediate Similarity NPC143232
0.8372 Intermediate Similarity NPC290972
0.8372 Intermediate Similarity NPC474700
0.8372 Intermediate Similarity NPC270768
0.8354 Intermediate Similarity NPC104806
0.8354 Intermediate Similarity NPC180886
0.8353 Intermediate Similarity NPC136948
0.8333 Intermediate Similarity NPC76333
0.8333 Intermediate Similarity NPC306928
0.8333 Intermediate Similarity NPC46610
0.8333 Intermediate Similarity NPC166797
0.8333 Intermediate Similarity NPC18819
0.8333 Intermediate Similarity NPC29447
0.8313 Intermediate Similarity NPC477373
0.8313 Intermediate Similarity NPC477852
0.8313 Intermediate Similarity NPC53733
0.8313 Intermediate Similarity NPC167103
0.8313 Intermediate Similarity NPC310470
0.8295 Intermediate Similarity NPC275809
0.8295 Intermediate Similarity NPC118490
0.8295 Intermediate Similarity NPC202728
0.8295 Intermediate Similarity NPC158059
0.8295 Intermediate Similarity NPC118519
0.8293 Intermediate Similarity NPC474955
0.8293 Intermediate Similarity NPC477372
0.8293 Intermediate Similarity NPC121984
0.8293 Intermediate Similarity NPC473217
0.8276 Intermediate Similarity NPC290614
0.8276 Intermediate Similarity NPC291028
0.8276 Intermediate Similarity NPC113989
0.8276 Intermediate Similarity NPC18872
0.8276 Intermediate Similarity NPC227467
0.8276 Intermediate Similarity NPC477872
0.8276 Intermediate Similarity NPC111110
0.8276 Intermediate Similarity NPC7260
0.8276 Intermediate Similarity NPC198818
0.8276 Intermediate Similarity NPC273621
0.8276 Intermediate Similarity NPC120840
0.8276 Intermediate Similarity NPC86372
0.8276 Intermediate Similarity NPC474728
0.8276 Intermediate Similarity NPC130278
0.8276 Intermediate Similarity NPC46441
0.8276 Intermediate Similarity NPC470589
0.8276 Intermediate Similarity NPC120968
0.8276 Intermediate Similarity NPC172361
0.8276 Intermediate Similarity NPC126369
0.8276 Intermediate Similarity NPC193750
0.8276 Intermediate Similarity NPC210037
0.8272 Intermediate Similarity NPC274996
0.8272 Intermediate Similarity NPC327674
0.8272 Intermediate Similarity NPC158846
0.8272 Intermediate Similarity NPC474113
0.8272 Intermediate Similarity NPC192744
0.8272 Intermediate Similarity NPC196827
0.8256 Intermediate Similarity NPC72397
0.8256 Intermediate Similarity NPC24816
0.825 Intermediate Similarity NPC68828
0.825 Intermediate Similarity NPC472300
0.8235 Intermediate Similarity NPC473168
0.8235 Intermediate Similarity NPC325594
0.8235 Intermediate Similarity NPC155011
0.8235 Intermediate Similarity NPC262085
0.8228 Intermediate Similarity NPC476795
0.8222 Intermediate Similarity NPC9487
0.8214 Intermediate Similarity NPC171789
0.8214 Intermediate Similarity NPC312660
0.8214 Intermediate Similarity NPC180834
0.8205 Intermediate Similarity NPC244708
0.8205 Intermediate Similarity NPC330659
0.8205 Intermediate Similarity NPC161187
0.8202 Intermediate Similarity NPC6818
0.8202 Intermediate Similarity NPC148964
0.8202 Intermediate Similarity NPC191412
0.8202 Intermediate Similarity NPC114159
0.8193 Intermediate Similarity NPC133391
0.8193 Intermediate Similarity NPC302661

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC142244 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
0.8588 High Similarity NPD7285 Clinical (unspecified phase)
0.8182 Intermediate Similarity NPD7515 Phase 2
0.8 Intermediate Similarity NPD7748 Approved
0.7978 Intermediate Similarity NPD5281 Approved
0.7978 Intermediate Similarity NPD5284 Approved
0.7976 Intermediate Similarity NPD4223 Phase 3
0.7976 Intermediate Similarity NPD4221 Approved
0.7907 Intermediate Similarity NPD5329 Approved
0.7841 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7816 Intermediate Similarity NPD4694 Approved
0.7816 Intermediate Similarity NPD6098 Approved
0.7816 Intermediate Similarity NPD5280 Approved
0.7791 Intermediate Similarity NPD4197 Approved
0.7791 Intermediate Similarity NPD4786 Approved
0.7765 Intermediate Similarity NPD3667 Approved
0.7742 Intermediate Similarity NPD7902 Approved
0.7738 Intermediate Similarity NPD4695 Discontinued
0.7727 Intermediate Similarity NPD3573 Approved
0.7701 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD6399 Phase 3
0.7634 Intermediate Similarity NPD7614 Phase 1
0.7614 Intermediate Similarity NPD5205 Approved
0.7614 Intermediate Similarity NPD7146 Approved
0.7614 Intermediate Similarity NPD4690 Approved
0.7614 Intermediate Similarity NPD4688 Approved
0.7614 Intermediate Similarity NPD4519 Discontinued
0.7614 Intermediate Similarity NPD7521 Approved
0.7614 Intermediate Similarity NPD7334 Approved
0.7614 Intermediate Similarity NPD4623 Approved
0.7614 Intermediate Similarity NPD4693 Phase 3
0.7614 Intermediate Similarity NPD6684 Approved
0.7614 Intermediate Similarity NPD4138 Approved
0.7614 Intermediate Similarity NPD6409 Approved
0.7614 Intermediate Similarity NPD4689 Approved
0.7614 Intermediate Similarity NPD5330 Approved
0.7586 Intermediate Similarity NPD3665 Phase 1
0.7586 Intermediate Similarity NPD3666 Approved
0.7586 Intermediate Similarity NPD3133 Approved
0.7582 Intermediate Similarity NPD6050 Approved
0.7556 Intermediate Similarity NPD6904 Approved
0.7556 Intermediate Similarity NPD6673 Approved
0.7556 Intermediate Similarity NPD6080 Approved
0.7553 Intermediate Similarity NPD6083 Phase 2
0.7553 Intermediate Similarity NPD6084 Phase 2
0.75 Intermediate Similarity NPD3617 Approved
0.7473 Intermediate Similarity NPD5692 Phase 3
0.7473 Intermediate Similarity NPD5207 Approved
0.7444 Intermediate Similarity NPD6903 Approved
0.7444 Intermediate Similarity NPD5208 Approved
0.7444 Intermediate Similarity NPD5737 Approved
0.7444 Intermediate Similarity NPD6672 Approved
0.7419 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD7900 Approved
0.7416 Intermediate Similarity NPD3618 Phase 1
0.7416 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7416 Intermediate Similarity NPD5690 Phase 2
0.7416 Intermediate Similarity NPD5279 Phase 3
0.7407 Intermediate Similarity NPD4243 Approved
0.7391 Intermediate Similarity NPD6411 Approved
0.7391 Intermediate Similarity NPD5694 Approved
0.7363 Intermediate Similarity NPD4753 Phase 2
0.7363 Intermediate Similarity NPD5328 Approved
0.734 Intermediate Similarity NPD5695 Phase 3
0.7292 Intermediate Similarity NPD5696 Approved
0.7283 Intermediate Similarity NPD4096 Approved
0.7273 Intermediate Similarity NPD4788 Approved
0.7241 Intermediate Similarity NPD4692 Approved
0.7241 Intermediate Similarity NPD4139 Approved
0.7229 Intermediate Similarity NPD5733 Approved
0.7229 Intermediate Similarity NPD4784 Approved
0.7229 Intermediate Similarity NPD4785 Approved
0.7229 Intermediate Similarity NPD4058 Approved
0.7216 Intermediate Similarity NPD6404 Discontinued
0.7215 Intermediate Similarity NPD4224 Phase 2
0.7209 Intermediate Similarity NPD4195 Approved
0.7209 Intermediate Similarity NPD7645 Phase 2
0.7204 Intermediate Similarity NPD5693 Phase 1
0.7204 Intermediate Similarity NPD6079 Approved
0.7204 Intermediate Similarity NPD8035 Phase 2
0.7204 Intermediate Similarity NPD8034 Phase 2
0.7191 Intermediate Similarity NPD3668 Phase 3
0.7174 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD6101 Approved
0.716 Intermediate Similarity NPD4137 Phase 3
0.7158 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD5133 Approved
0.7128 Intermediate Similarity NPD4202 Approved
0.7083 Intermediate Similarity NPD7732 Phase 3
0.7073 Intermediate Similarity NPD4747 Approved
0.7073 Intermediate Similarity NPD4691 Approved
0.7065 Intermediate Similarity NPD4518 Approved
0.7053 Intermediate Similarity NPD6001 Approved
0.7037 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD6402 Approved
0.703 Intermediate Similarity NPD5739 Approved
0.703 Intermediate Similarity NPD6675 Approved
0.703 Intermediate Similarity NPD7128 Approved
0.7024 Intermediate Similarity NPD6924 Approved
0.7024 Intermediate Similarity NPD4687 Approved
0.7024 Intermediate Similarity NPD6926 Approved
0.7 Intermediate Similarity NPD7331 Phase 2
0.6988 Remote Similarity NPD5276 Approved
0.6988 Remote Similarity NPD6081 Approved
0.6979 Remote Similarity NPD5210 Approved
0.6979 Remote Similarity NPD4629 Approved
0.6979 Remote Similarity NPD5654 Approved
0.6966 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6941 Remote Similarity NPD6942 Approved
0.6941 Remote Similarity NPD5275 Approved
0.6941 Remote Similarity NPD7339 Approved
0.6941 Remote Similarity NPD8039 Approved
0.6941 Remote Similarity NPD4190 Phase 3
0.6939 Remote Similarity NPD7638 Approved
0.6932 Remote Similarity NPD7525 Registered
0.6893 Remote Similarity NPD6899 Approved
0.6893 Remote Similarity NPD6881 Approved
0.6893 Remote Similarity NPD7320 Approved
0.6875 Remote Similarity NPD7341 Phase 2
0.6869 Remote Similarity NPD7640 Approved
0.6869 Remote Similarity NPD7639 Approved
0.686 Remote Similarity NPD6933 Approved
0.686 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6837 Remote Similarity NPD5959 Approved
0.6837 Remote Similarity NPD4755 Approved
0.6829 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6829 Remote Similarity NPD5360 Phase 3
0.6827 Remote Similarity NPD6373 Approved
0.6827 Remote Similarity NPD6372 Approved
0.6824 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6796 Remote Similarity NPD5701 Approved
0.6796 Remote Similarity NPD5697 Approved
0.6771 Remote Similarity NPD5778 Approved
0.6771 Remote Similarity NPD5779 Approved
0.6762 Remote Similarity NPD7290 Approved
0.6762 Remote Similarity NPD7102 Approved
0.6762 Remote Similarity NPD6883 Approved
0.6735 Remote Similarity NPD4697 Phase 3
0.6735 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6735 Remote Similarity NPD5222 Approved
0.6735 Remote Similarity NPD5221 Approved
0.6731 Remote Similarity NPD6011 Approved
0.67 Remote Similarity NPD5285 Approved
0.67 Remote Similarity NPD4696 Approved
0.67 Remote Similarity NPD5286 Approved
0.67 Remote Similarity NPD4700 Approved
0.6698 Remote Similarity NPD6847 Approved
0.6698 Remote Similarity NPD6650 Approved
0.6698 Remote Similarity NPD6617 Approved
0.6698 Remote Similarity NPD6869 Approved
0.6698 Remote Similarity NPD6649 Approved
0.6698 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6698 Remote Similarity NPD8130 Phase 1
0.6667 Remote Similarity NPD8028 Phase 2
0.6667 Remote Similarity NPD5173 Approved
0.6667 Remote Similarity NPD6014 Approved
0.6667 Remote Similarity NPD6012 Approved
0.6667 Remote Similarity NPD6052 Approved
0.6667 Remote Similarity NPD6117 Approved
0.6667 Remote Similarity NPD6013 Approved
0.6636 Remote Similarity NPD6882 Approved
0.6636 Remote Similarity NPD8297 Approved
0.6635 Remote Similarity NPD6412 Phase 2
0.6634 Remote Similarity NPD5223 Approved
0.6632 Remote Similarity NPD6051 Approved
0.6591 Remote Similarity NPD6116 Phase 1
0.6574 Remote Similarity NPD6858 Approved
0.6574 Remote Similarity NPD7094 Approved
0.6569 Remote Similarity NPD5224 Approved
0.6569 Remote Similarity NPD4633 Approved
0.6569 Remote Similarity NPD5211 Phase 2
0.6569 Remote Similarity NPD5091 Approved
0.6569 Remote Similarity NPD5226 Approved
0.6569 Remote Similarity NPD5225 Approved
0.6556 Remote Similarity NPD6931 Approved
0.6556 Remote Similarity NPD6930 Phase 2
0.6556 Remote Similarity NPD7509 Discontinued
0.6552 Remote Similarity NPD3702 Approved
0.6548 Remote Similarity NPD6922 Approved
0.6548 Remote Similarity NPD6923 Approved
0.6545 Remote Similarity NPD7115 Discovery
0.6517 Remote Similarity NPD6114 Approved
0.6517 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6517 Remote Similarity NPD6697 Approved
0.6517 Remote Similarity NPD6118 Approved
0.6517 Remote Similarity NPD6115 Approved
0.6505 Remote Similarity NPD5175 Approved
0.6505 Remote Similarity NPD4754 Approved
0.6505 Remote Similarity NPD5174 Approved
0.6495 Remote Similarity NPD7637 Suspended
0.6476 Remote Similarity NPD6614 Approved
0.6471 Remote Similarity NPD4244 Approved
0.6471 Remote Similarity NPD4789 Approved
0.6471 Remote Similarity NPD7144 Approved
0.6471 Remote Similarity NPD4245 Approved
0.6471 Remote Similarity NPD7143 Approved
0.6447 Remote Similarity NPD4266 Approved
0.6447 Remote Similarity NPD3194 Approved
0.6447 Remote Similarity NPD3196 Approved
0.6447 Remote Similarity NPD3195 Phase 2
0.6444 Remote Similarity NPD6929 Approved

Structure

External Identifiers

PubChem CID   53321763
ChEMBL   CHEMBL1642043
ZINC  

Physicochemical Properties

Molecular Weight:  456.36
ALogP:  3.2622
MLogP:  4.43
XLogP:  8.915
# Rotatable Bonds:  14
Polar Surface Area:  57.53
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  33

Download Data

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