Natural Product: NPC231431

Natural Product ID:  NPC231431
Common Name:   Dysoxyhainic Acid I
IUPAC Name:   3-[(1R,2R,4aR,4bS,6aR,10aR,12aR)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
Synonyms:   Dysoxyhainic Acid I
Molecular Formula:   C30H50O3
Standard InCHIKey:  VPHICJIOOFDSDE-CFYIDONUSA-N
Standard InCHI:  InChI=1S/C30H50O3/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/h9,21-23,33H,10-19H2,1-8H3,(H,31,32)/t21-,22-,23+,27+,28-,29+,30+/m0/s1
Canonical SMILES:  OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=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
NPT20 Organism Candida albicans Candida albicans MIC > 50 ug/ml 18249473
NPT327 Organism Microsporum gypseum Microsporum gypseum MIC > 50 ug/ml PubChem BioAssay data set
NPT19 Organism Escherichia coli Escherichia coli MIC > 50 ug/ml PubChem BioAssay data set
NPT329 Organism Trichophyton rubrum Trichophyton rubrum MIC > 50 ug/ml 25729554
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC > 50 ug/ml 23030826
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 50 ug/ml 18364258
NPT2909 Organism Shigella flexneri Shigella flexneri MIC > 50 ug/ml 21381696
NPT1533 Organism Saccharomyces Saccharomyces MIC > 50 ug/ml 22686608
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 1.56 ug/ml 8277313
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 50 ug/ml 21044847
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC = 12.5 ug/ml 12713398

  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 NPC231431 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
0.9865 High Similarity NPC37038
0.9733 High Similarity NPC142244
0.9726 High Similarity NPC107039
0.9726 High Similarity NPC471899
0.9726 High Similarity NPC471897
0.9595 High Similarity NPC260385
0.9595 High Similarity NPC110094
0.9595 High Similarity NPC280654
0.9589 High Similarity NPC89294
0.9474 High Similarity NPC267691
0.9474 High Similarity NPC471898
0.9474 High Similarity NPC162632
0.9474 High Similarity NPC274050
0.9474 High Similarity NPC263272
0.9467 High Similarity NPC16394
0.9467 High Similarity NPC199595
0.9359 High Similarity NPC156981
0.9351 High Similarity NPC251779
0.9351 High Similarity NPC69101
0.9342 High Similarity NPC104545
0.9231 High Similarity NPC70834
0.9221 High Similarity NPC221647
0.9189 High Similarity NPC192540
0.9189 High Similarity NPC279666
0.9125 High Similarity NPC324063
0.9114 High Similarity NPC96095
0.9091 High Similarity NPC477057
0.9079 High Similarity NPC179028
0.9079 High Similarity NPC321514
0.9067 High Similarity NPC69143
0.9054 High Similarity NPC476046
0.9054 High Similarity NPC283908
0.9054 High Similarity NPC161923
0.9054 High Similarity NPC183503
0.9054 High Similarity NPC241854
0.9054 High Similarity NPC251970
0.9054 High Similarity NPC103958
0.9041 High Similarity NPC160817
0.9 High Similarity NPC474537
0.8987 High Similarity NPC200752
0.8974 High Similarity NPC147066
0.8974 High Similarity NPC278459
0.8947 High Similarity NPC165711
0.8919 High Similarity NPC36310
0.8875 High Similarity NPC477289
0.8846 High Similarity NPC267517
0.8816 High Similarity NPC309399
0.88 High Similarity NPC255168
0.878 High Similarity NPC173089
0.878 High Similarity NPC142415
0.878 High Similarity NPC293564
0.878 High Similarity NPC171203
0.878 High Similarity NPC18064
0.878 High Similarity NPC68160
0.878 High Similarity NPC71507
0.878 High Similarity NPC307426
0.878 High Similarity NPC242468
0.878 High Similarity NPC98442
0.878 High Similarity NPC130577
0.878 High Similarity NPC51700
0.878 High Similarity NPC88716
0.878 High Similarity NPC158141
0.878 High Similarity NPC102683
0.8734 High Similarity NPC327002
0.8734 High Similarity NPC3915
0.8734 High Similarity NPC38350
0.8734 High Similarity NPC201912
0.8718 High Similarity NPC477371
0.8718 High Similarity NPC215843
0.8701 High Similarity NPC66105
0.8684 High Similarity NPC476844
0.8684 High Similarity NPC201027
0.8675 High Similarity NPC474512
0.8675 High Similarity NPC181225
0.8675 High Similarity NPC17733
0.8675 High Similarity NPC474474
0.8675 High Similarity NPC52169
0.8675 High Similarity NPC473242
0.8675 High Similarity NPC470629
0.8675 High Similarity NPC290690
0.8675 High Similarity NPC182797
0.8675 High Similarity NPC474511
0.8675 High Similarity NPC40552
0.8675 High Similarity NPC246708
0.8675 High Similarity NPC1753
0.8659 High Similarity NPC73038
0.8659 High Similarity NPC72638
0.8625 High Similarity NPC260956
0.8625 High Similarity NPC310989
0.8625 High Similarity NPC320514
0.8571 High Similarity NPC121798
0.8571 High Similarity NPC263393
0.8571 High Similarity NPC474700
0.8571 High Similarity NPC477973
0.8571 High Similarity NPC274330
0.8571 High Similarity NPC470588
0.8571 High Similarity NPC474972
0.8571 High Similarity NPC161751
0.8571 High Similarity NPC130520
0.8571 High Similarity NPC281524
0.8571 High Similarity NPC293048
0.8571 High Similarity NPC127689
0.8571 High Similarity NPC104806
0.8571 High Similarity NPC64872
0.8571 High Similarity NPC290972
0.8571 High Similarity NPC198664
0.8571 High Similarity NPC234346
0.8571 High Similarity NPC95246
0.8571 High Similarity NPC25906
0.8571 High Similarity NPC61543
0.8571 High Similarity NPC180886
0.8571 High Similarity NPC225585
0.8571 High Similarity NPC143232
0.8571 High Similarity NPC270768
0.8571 High Similarity NPC59263
0.8554 High Similarity NPC136948
0.8553 High Similarity NPC18819
0.8553 High Similarity NPC3753
0.8553 High Similarity NPC46610
0.8553 High Similarity NPC301065
0.8553 High Similarity NPC237591
0.8553 High Similarity NPC166797
0.8537 High Similarity NPC29447
0.8519 High Similarity NPC167103
0.8519 High Similarity NPC69279
0.8519 High Similarity NPC83569
0.8519 High Similarity NPC477373
0.8519 High Similarity NPC477852
0.8519 High Similarity NPC53733
0.85 High Similarity NPC477372
0.85 High Similarity NPC473217
0.8488 Intermediate Similarity NPC202728
0.8488 Intermediate Similarity NPC158059
0.8488 Intermediate Similarity NPC275809
0.8488 Intermediate Similarity NPC118519
0.8488 Intermediate Similarity NPC118490
0.8481 Intermediate Similarity NPC327674
0.8481 Intermediate Similarity NPC158846
0.8481 Intermediate Similarity NPC192744
0.8471 Intermediate Similarity NPC210037
0.8471 Intermediate Similarity NPC130278
0.8471 Intermediate Similarity NPC7260
0.8471 Intermediate Similarity NPC120840
0.8471 Intermediate Similarity NPC126369
0.8471 Intermediate Similarity NPC193750
0.8471 Intermediate Similarity NPC273621
0.8471 Intermediate Similarity NPC111110
0.8471 Intermediate Similarity NPC227467
0.8471 Intermediate Similarity NPC86372
0.8471 Intermediate Similarity NPC46441
0.8471 Intermediate Similarity NPC120968
0.8471 Intermediate Similarity NPC172361
0.8471 Intermediate Similarity NPC290614
0.8471 Intermediate Similarity NPC198818
0.8471 Intermediate Similarity NPC291028
0.8471 Intermediate Similarity NPC18872
0.8471 Intermediate Similarity NPC470589
0.8471 Intermediate Similarity NPC113989
0.8471 Intermediate Similarity NPC474728
0.8471 Intermediate Similarity NPC477872
0.8462 Intermediate Similarity NPC68828
0.8462 Intermediate Similarity NPC472300
0.8442 Intermediate Similarity NPC476795
0.8434 Intermediate Similarity NPC325594
0.8434 Intermediate Similarity NPC155011
0.8434 Intermediate Similarity NPC262085
0.8421 Intermediate Similarity NPC244708
0.8421 Intermediate Similarity NPC330659
0.8421 Intermediate Similarity NPC161187
0.8415 Intermediate Similarity NPC312660
0.8415 Intermediate Similarity NPC180834
0.8415 Intermediate Similarity NPC171789
0.8395 Intermediate Similarity NPC238991
0.8395 Intermediate Similarity NPC302661
0.8395 Intermediate Similarity NPC133391
0.8391 Intermediate Similarity NPC191412
0.8391 Intermediate Similarity NPC6818
0.8391 Intermediate Similarity NPC114159
0.8391 Intermediate Similarity NPC148964
0.8378 Intermediate Similarity NPC290445
0.8378 Intermediate Similarity NPC36616
0.8375 Intermediate Similarity NPC2482
0.8375 Intermediate Similarity NPC476809
0.8372 Intermediate Similarity NPC306541
0.8372 Intermediate Similarity NPC4036
0.8372 Intermediate Similarity NPC966
0.8372 Intermediate Similarity NPC71074
0.8372 Intermediate Similarity NPC285184
0.8372 Intermediate Similarity NPC25299
0.8372 Intermediate Similarity NPC228784
0.8372 Intermediate Similarity NPC300351
0.8372 Intermediate Similarity NPC77099
0.8372 Intermediate Similarity NPC158030
0.8372 Intermediate Similarity NPC105189
0.8372 Intermediate Similarity NPC84319
0.8372 Intermediate Similarity NPC145067
0.8372 Intermediate Similarity NPC472149
0.8372 Intermediate Similarity NPC65120
0.8372 Intermediate Similarity NPC230064
0.8372 Intermediate Similarity NPC301244

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC231431 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
0.8372 Intermediate Similarity NPD7515 Phase 2
0.8353 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.8182 Intermediate Similarity NPD7748 Approved
0.8171 Intermediate Similarity NPD4221 Approved
0.8171 Intermediate Similarity NPD4223 Phase 3
0.8095 Intermediate Similarity NPD5329 Approved
0.8023 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD6098 Approved
0.7976 Intermediate Similarity NPD4786 Approved
0.7976 Intermediate Similarity NPD4197 Approved
0.7952 Intermediate Similarity NPD3667 Approved
0.7927 Intermediate Similarity NPD4695 Discontinued
0.7912 Intermediate Similarity NPD7902 Approved
0.7907 Intermediate Similarity NPD3573 Approved
0.7882 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7865 Intermediate Similarity NPD6399 Phase 3
0.7802 Intermediate Similarity NPD7614 Phase 1
0.7791 Intermediate Similarity NPD4693 Phase 3
0.7791 Intermediate Similarity NPD4138 Approved
0.7791 Intermediate Similarity NPD4690 Approved
0.7791 Intermediate Similarity NPD4623 Approved
0.7791 Intermediate Similarity NPD6409 Approved
0.7791 Intermediate Similarity NPD4519 Discontinued
0.7791 Intermediate Similarity NPD7521 Approved
0.7791 Intermediate Similarity NPD7334 Approved
0.7791 Intermediate Similarity NPD7146 Approved
0.7791 Intermediate Similarity NPD4688 Approved
0.7791 Intermediate Similarity NPD6684 Approved
0.7791 Intermediate Similarity NPD4689 Approved
0.7791 Intermediate Similarity NPD5205 Approved
0.7791 Intermediate Similarity NPD5330 Approved
0.7765 Intermediate Similarity NPD3133 Approved
0.7765 Intermediate Similarity NPD3666 Approved
0.7765 Intermediate Similarity NPD3665 Phase 1
0.7753 Intermediate Similarity NPD5284 Approved
0.7753 Intermediate Similarity NPD5281 Approved
0.7727 Intermediate Similarity NPD6080 Approved
0.7727 Intermediate Similarity NPD6904 Approved
0.7727 Intermediate Similarity NPD6673 Approved
0.7717 Intermediate Similarity NPD6084 Phase 2
0.7717 Intermediate Similarity NPD6083 Phase 2
0.7683 Intermediate Similarity NPD3617 Approved
0.7614 Intermediate Similarity NPD5737 Approved
0.7614 Intermediate Similarity NPD5208 Approved
0.7614 Intermediate Similarity NPD6672 Approved
0.7614 Intermediate Similarity NPD6903 Approved
0.7595 Intermediate Similarity NPD4243 Approved
0.7586 Intermediate Similarity NPD3618 Phase 1
0.7586 Intermediate Similarity NPD5690 Phase 2
0.7586 Intermediate Similarity NPD4694 Approved
0.7586 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7586 Intermediate Similarity NPD5280 Approved
0.7582 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7582 Intermediate Similarity NPD7900 Approved
0.7528 Intermediate Similarity NPD5328 Approved
0.7528 Intermediate Similarity NPD4753 Phase 2
0.75 Intermediate Similarity NPD5695 Phase 3
0.7447 Intermediate Similarity NPD5696 Approved
0.7442 Intermediate Similarity NPD4788 Approved
0.7412 Intermediate Similarity NPD4692 Approved
0.7412 Intermediate Similarity NPD4139 Approved
0.7407 Intermediate Similarity NPD4784 Approved
0.7407 Intermediate Similarity NPD4785 Approved
0.7403 Intermediate Similarity NPD4224 Phase 2
0.7381 Intermediate Similarity NPD4195 Approved
0.7381 Intermediate Similarity NPD7645 Phase 2
0.7363 Intermediate Similarity NPD6050 Approved
0.7363 Intermediate Similarity NPD8034 Phase 2
0.7363 Intermediate Similarity NPD6079 Approved
0.7363 Intermediate Similarity NPD5693 Phase 1
0.7363 Intermediate Similarity NPD8035 Phase 2
0.7356 Intermediate Similarity NPD3668 Phase 3
0.7342 Intermediate Similarity NPD4137 Phase 3
0.7312 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD4202 Approved
0.7253 Intermediate Similarity NPD5207 Approved
0.7253 Intermediate Similarity NPD5692 Phase 3
0.725 Intermediate Similarity NPD4747 Approved
0.725 Intermediate Similarity NPD4691 Approved
0.7234 Intermediate Similarity NPD7732 Phase 3
0.7215 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD6001 Approved
0.7191 Intermediate Similarity NPD5279 Phase 3
0.7179 Intermediate Similarity NPD7331 Phase 2
0.7174 Intermediate Similarity NPD5694 Approved
0.7174 Intermediate Similarity NPD6411 Approved
0.7172 Intermediate Similarity NPD6675 Approved
0.7172 Intermediate Similarity NPD6402 Approved
0.7172 Intermediate Similarity NPD7128 Approved
0.7172 Intermediate Similarity NPD5739 Approved
0.716 Intermediate Similarity NPD6081 Approved
0.7128 Intermediate Similarity NPD5210 Approved
0.7128 Intermediate Similarity NPD4629 Approved
0.7126 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7108 Intermediate Similarity NPD4190 Phase 3
0.7108 Intermediate Similarity NPD6942 Approved
0.7108 Intermediate Similarity NPD7339 Approved
0.7108 Intermediate Similarity NPD5275 Approved
0.7093 Intermediate Similarity NPD7525 Registered
0.7083 Intermediate Similarity NPD7638 Approved
0.7065 Intermediate Similarity NPD4096 Approved
0.7051 Intermediate Similarity NPD7341 Phase 2
0.703 Intermediate Similarity NPD6881 Approved
0.703 Intermediate Similarity NPD6899 Approved
0.703 Intermediate Similarity NPD7320 Approved
0.7024 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.701 Intermediate Similarity NPD7639 Approved
0.701 Intermediate Similarity NPD7640 Approved
0.701 Intermediate Similarity NPD6404 Discontinued
0.7 Intermediate Similarity NPD5360 Phase 3
0.7 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.6988 Remote Similarity NPD5733 Approved
0.6988 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6988 Remote Similarity NPD4058 Approved
0.6979 Remote Similarity NPD4755 Approved
0.6961 Remote Similarity NPD6372 Approved
0.6961 Remote Similarity NPD6373 Approved
0.6957 Remote Similarity NPD6101 Approved
0.6957 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6931 Remote Similarity NPD5701 Approved
0.6931 Remote Similarity NPD5697 Approved
0.6915 Remote Similarity NPD5133 Approved
0.6893 Remote Similarity NPD6883 Approved
0.6893 Remote Similarity NPD7290 Approved
0.6893 Remote Similarity NPD7102 Approved
0.6875 Remote Similarity NPD5222 Approved
0.6875 Remote Similarity NPD5221 Approved
0.6875 Remote Similarity NPD4697 Phase 3
0.6875 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6863 Remote Similarity NPD6011 Approved
0.6848 Remote Similarity NPD4518 Approved
0.6837 Remote Similarity NPD4696 Approved
0.6837 Remote Similarity NPD5286 Approved
0.6837 Remote Similarity NPD4700 Approved
0.6837 Remote Similarity NPD5285 Approved
0.6827 Remote Similarity NPD6650 Approved
0.6827 Remote Similarity NPD8130 Phase 1
0.6827 Remote Similarity NPD6649 Approved
0.6827 Remote Similarity NPD6617 Approved
0.6827 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6827 Remote Similarity NPD6869 Approved
0.6827 Remote Similarity NPD6847 Approved
0.6824 Remote Similarity NPD6117 Approved
0.6818 Remote Similarity NPD8028 Phase 2
0.6804 Remote Similarity NPD5173 Approved
0.68 Remote Similarity NPD6052 Approved
0.6796 Remote Similarity NPD6012 Approved
0.6796 Remote Similarity NPD6014 Approved
0.6796 Remote Similarity NPD6013 Approved
0.6786 Remote Similarity NPD4687 Approved
0.6786 Remote Similarity NPD6926 Approved
0.6786 Remote Similarity NPD6924 Approved
0.6774 Remote Similarity NPD6051 Approved
0.6771 Remote Similarity NPD5654 Approved
0.6768 Remote Similarity NPD5223 Approved
0.6765 Remote Similarity NPD6412 Phase 2
0.6762 Remote Similarity NPD8297 Approved
0.6762 Remote Similarity NPD6882 Approved
0.6747 Remote Similarity NPD5276 Approved
0.6744 Remote Similarity NPD6116 Phase 1
0.6706 Remote Similarity NPD3702 Approved
0.6706 Remote Similarity NPD8039 Approved
0.67 Remote Similarity NPD5091 Approved
0.67 Remote Similarity NPD5225 Approved
0.67 Remote Similarity NPD5226 Approved
0.67 Remote Similarity NPD5224 Approved
0.67 Remote Similarity NPD4633 Approved
0.67 Remote Similarity NPD5211 Phase 2
0.6667 Remote Similarity NPD6115 Approved
0.6667 Remote Similarity NPD7115 Discovery
0.6667 Remote Similarity NPD6118 Approved
0.6667 Remote Similarity NPD6114 Approved
0.6667 Remote Similarity NPD6697 Approved
0.6667 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6634 Remote Similarity NPD5174 Approved
0.6634 Remote Similarity NPD5175 Approved
0.6634 Remote Similarity NPD4754 Approved
0.6633 Remote Similarity NPD5959 Approved
0.6628 Remote Similarity NPD6933 Approved
0.6627 Remote Similarity NPD4789 Approved
0.6627 Remote Similarity NPD4245 Approved
0.6627 Remote Similarity NPD4244 Approved
0.6622 Remote Similarity NPD4266 Approved
0.6622 Remote Similarity NPD3196 Approved
0.6622 Remote Similarity NPD3195 Phase 2
0.6622 Remote Similarity NPD3194 Approved
0.6602 Remote Similarity NPD6614 Approved
0.6569 Remote Similarity NPD5141 Approved
0.6562 Remote Similarity NPD5778 Approved
0.6562 Remote Similarity NPD5779 Approved
0.6548 Remote Similarity NPD5777 Approved
0.6548 Remote Similarity NPD4758 Discontinued
0.6548 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6548 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6542 Remote Similarity NPD4632 Approved
0.6538 Remote Similarity NPD6686 Approved
0.6522 Remote Similarity NPD1694 Approved
0.6506 Remote Similarity NPD3698 Phase 2
0.6506 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6506 Remote Similarity NPD3699 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   53316505
ChEMBL   CHEMBL1642042
ZINC  

Physicochemical Properties

Molecular Weight:  458.38
ALogP:  2.9215
MLogP:  4.43
XLogP:  10.306
# 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  
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