Natural Product: NPC474519

Natural Product ID:  NPC474519
Common Name:   2,4-Dihydroxy-3-Methyl-6-(2-Oxopropyl)Benzaldehyde
IUPAC Name:   2,4-dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde
Synonyms:  
Molecular Formula:   C11H12O4
Standard InCHIKey:  NYFZWIIIOFTTKN-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H12O4/c1-6(13)3-8-4-10(14)7(2)11(15)9(8)5-12/h4-5,14-15H,3H2,1-2H3
Canonical SMILES:  O=Cc1c(CC(=O)C)cc(c(c1O)C)O
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
NPO33104 sepedonium chrysospermum Species Hypocreaceae Eukaryota New Zealand PMID[17067166]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus IC50 = 19700 nM PubChem BioAssay data set

  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 NPC474519 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
0.9685 High Similarity NPC62219
0.9621 High Similarity NPC162939
0.9615 High Similarity NPC278375
0.9462 High Similarity NPC48036
0.9265 High Similarity NPC73061
0.9259 High Similarity NPC99441
0.9191 High Similarity NPC37530
0.9167 High Similarity NPC267205
0.9104 High Similarity NPC86524
0.9077 High Similarity NPC41263
0.9023 High Similarity NPC180261
0.9023 High Similarity NPC37299
0.8992 High Similarity NPC477454
0.8976 High Similarity NPC226275
0.8963 High Similarity NPC191976
0.8963 High Similarity NPC254847
0.8963 High Similarity NPC158481
0.8955 High Similarity NPC474394
0.8923 High Similarity NPC473691
0.8913 High Similarity NPC187843
0.8913 High Similarity NPC204045
0.8913 High Similarity NPC305845
0.8906 High Similarity NPC218333
0.8905 High Similarity NPC190457
0.8897 High Similarity NPC471905
0.8897 High Similarity NPC178467
0.8897 High Similarity NPC149372
0.8897 High Similarity NPC53206
0.8897 High Similarity NPC474771
0.8897 High Similarity NPC65837
0.8897 High Similarity NPC474849
0.8897 High Similarity NPC53414
0.8889 High Similarity NPC290803
0.8872 High Similarity NPC41847
0.8872 High Similarity NPC275504
0.8849 High Similarity NPC193555
0.8849 High Similarity NPC474961
0.8849 High Similarity NPC135524
0.8846 High Similarity NPC262671
0.8846 High Similarity NPC201728
0.8841 High Similarity NPC183345
0.8837 High Similarity NPC306288
0.8832 High Similarity NPC475974
0.8828 High Similarity NPC215392
0.8824 High Similarity NPC118919
0.8819 High Similarity NPC294964
0.8815 High Similarity NPC282780
0.8815 High Similarity NPC166480
0.8797 High Similarity NPC147757
0.8777 High Similarity NPC290550
0.8777 High Similarity NPC110810
0.8768 High Similarity NPC242994
0.8768 High Similarity NPC474655
0.8768 High Similarity NPC143438
0.8768 High Similarity NPC138099
0.876 High Similarity NPC91105
0.8759 High Similarity NPC471452
0.875 High Similarity NPC146642
0.8723 High Similarity NPC471906
0.8723 High Similarity NPC48762
0.8723 High Similarity NPC21599
0.8723 High Similarity NPC193703
0.8723 High Similarity NPC244691
0.8722 High Similarity NPC476119
0.8722 High Similarity NPC92624
0.8714 High Similarity NPC94076
0.8714 High Similarity NPC182255
0.8705 High Similarity NPC169452
0.8705 High Similarity NPC181560
0.8705 High Similarity NPC165172
0.8702 High Similarity NPC475733
0.8699 High Similarity NPC208806
0.8696 High Similarity NPC9121
0.8696 High Similarity NPC472403
0.8696 High Similarity NPC177307
0.8692 High Similarity NPC472029
0.8692 High Similarity NPC65761
0.8676 High Similarity NPC44437
0.8672 High Similarity NPC294037
0.8667 High Similarity NPC478190
0.8662 High Similarity NPC34482
0.8662 High Similarity NPC12402
0.8661 High Similarity NPC40649
0.8661 High Similarity NPC209486
0.8657 High Similarity NPC259942
0.8657 High Similarity NPC17840
0.8657 High Similarity NPC247477
0.8652 High Similarity NPC84266
0.8652 High Similarity NPC159721
0.8643 High Similarity NPC246638
0.8643 High Similarity NPC313123
0.8643 High Similarity NPC478217
0.8636 High Similarity NPC160499
0.8633 High Similarity NPC92655
0.8623 High Similarity NPC194579
0.8623 High Similarity NPC53001
0.8623 High Similarity NPC222633
0.8615 High Similarity NPC309765
0.8605 High Similarity NPC149246
0.8603 High Similarity NPC153783
0.8601 High Similarity NPC470570
0.8593 High Similarity NPC219892
0.8593 High Similarity NPC189823
0.8592 High Similarity NPC151607
0.8592 High Similarity NPC42540
0.8583 High Similarity NPC230349
0.8571 High Similarity NPC156872
0.8561 High Similarity NPC87723
0.8561 High Similarity NPC10926
0.8561 High Similarity NPC191835
0.8551 High Similarity NPC315275
0.8542 High Similarity NPC290194
0.854 High Similarity NPC12070
0.8538 High Similarity NPC303737
0.8531 High Similarity NPC473692
0.8529 High Similarity NPC175738
0.8521 High Similarity NPC293545
0.8521 High Similarity NPC471731
0.8521 High Similarity NPC313047
0.8521 High Similarity NPC474203
0.8521 High Similarity NPC174905
0.8521 High Similarity NPC451542
0.8521 High Similarity NPC295712
0.8521 High Similarity NPC354984
0.8521 High Similarity NPC478202
0.8519 High Similarity NPC296158
0.8511 High Similarity NPC478201
0.8511 High Similarity NPC472603
0.8511 High Similarity NPC472035
0.8511 High Similarity NPC470842
0.8507 High Similarity NPC179898
0.85 High Similarity NPC88269
0.85 High Similarity NPC275356
0.8496 Intermediate Similarity NPC8745
0.8496 Intermediate Similarity NPC267846
0.8489 Intermediate Similarity NPC71256
0.8489 Intermediate Similarity NPC70380
0.8485 Intermediate Similarity NPC13238
0.8478 Intermediate Similarity NPC249272
0.8478 Intermediate Similarity NPC161632
0.8478 Intermediate Similarity NPC475917
0.8467 Intermediate Similarity NPC477139
0.8467 Intermediate Similarity NPC213485
0.8467 Intermediate Similarity NPC114183
0.8467 Intermediate Similarity NPC139074
0.8467 Intermediate Similarity NPC40524
0.8467 Intermediate Similarity NPC103105
0.8467 Intermediate Similarity NPC314048
0.8462 Intermediate Similarity NPC227841
0.8456 Intermediate Similarity NPC475042
0.8456 Intermediate Similarity NPC85342
0.8451 Intermediate Similarity NPC471733
0.8451 Intermediate Similarity NPC291078
0.845 Intermediate Similarity NPC161617
0.8446 Intermediate Similarity NPC472211
0.8444 Intermediate Similarity NPC109123
0.8444 Intermediate Similarity NPC474998
0.844 Intermediate Similarity NPC472601
0.844 Intermediate Similarity NPC472600
0.8433 Intermediate Similarity NPC116513
0.8433 Intermediate Similarity NPC23126
0.8433 Intermediate Similarity NPC162612
0.8433 Intermediate Similarity NPC105157
0.8433 Intermediate Similarity NPC103356
0.8433 Intermediate Similarity NPC72158
0.8433 Intermediate Similarity NPC100067
0.8433 Intermediate Similarity NPC169250
0.8433 Intermediate Similarity NPC30501
0.8433 Intermediate Similarity NPC190043
0.8433 Intermediate Similarity NPC83572
0.8433 Intermediate Similarity NPC266689
0.8433 Intermediate Similarity NPC98254
0.8429 Intermediate Similarity NPC123714
0.8429 Intermediate Similarity NPC33144
0.8429 Intermediate Similarity NPC212693
0.8429 Intermediate Similarity NPC478200
0.8429 Intermediate Similarity NPC13715
0.8429 Intermediate Similarity NPC4214
0.8429 Intermediate Similarity NPC94248
0.8425 Intermediate Similarity NPC477221
0.8421 Intermediate Similarity NPC131799
0.8417 Intermediate Similarity NPC50455
0.8417 Intermediate Similarity NPC235115
0.8414 Intermediate Similarity NPC245584
0.8414 Intermediate Similarity NPC166583
0.8414 Intermediate Similarity NPC56433
0.8414 Intermediate Similarity NPC118027
0.8414 Intermediate Similarity NPC126767
0.8414 Intermediate Similarity NPC190648
0.8414 Intermediate Similarity NPC53362
0.8414 Intermediate Similarity NPC289042
0.8414 Intermediate Similarity NPC22005
0.8414 Intermediate Similarity NPC123202
0.8414 Intermediate Similarity NPC34802
0.8414 Intermediate Similarity NPC7943
0.8414 Intermediate Similarity NPC312929
0.8406 Intermediate Similarity NPC270899
0.8406 Intermediate Similarity NPC474117
0.8406 Intermediate Similarity NPC474224
0.8403 Intermediate Similarity NPC28632

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474519 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
0.8963 High Similarity NPD1509 Clinical (unspecified phase)
0.8462 Intermediate Similarity NPD7390 Discontinued
0.8156 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.8151 Intermediate Similarity NPD2532 Approved
0.8151 Intermediate Similarity NPD2533 Approved
0.8151 Intermediate Similarity NPD2534 Approved
0.8129 Intermediate Similarity NPD943 Approved
0.812 Intermediate Similarity NPD1201 Approved
0.8112 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.8015 Intermediate Similarity NPD1470 Approved
0.8014 Intermediate Similarity NPD1607 Approved
0.7902 Intermediate Similarity NPD1510 Phase 2
0.7872 Intermediate Similarity NPD1240 Approved
0.7847 Intermediate Similarity NPD5406 Approved
0.7847 Intermediate Similarity NPD5404 Approved
0.7847 Intermediate Similarity NPD5405 Approved
0.7847 Intermediate Similarity NPD5408 Approved
0.7785 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7771 Intermediate Similarity NPD6959 Discontinued
0.7727 Intermediate Similarity NPD7819 Suspended
0.7677 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7671 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7671 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7669 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7667 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD1549 Phase 2
0.7613 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.761 Intermediate Similarity NPD6232 Discontinued
0.7578 Intermediate Similarity NPD7473 Discontinued
0.75 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1164 Approved
0.7484 Intermediate Similarity NPD7411 Suspended
0.7483 Intermediate Similarity NPD1551 Phase 2
0.745 Intermediate Similarity NPD2800 Approved
0.7448 Intermediate Similarity NPD230 Phase 1
0.7436 Intermediate Similarity NPD1934 Approved
0.7419 Intermediate Similarity NPD4380 Phase 2
0.741 Intermediate Similarity NPD9269 Phase 2
0.7397 Intermediate Similarity NPD6651 Approved
0.7391 Intermediate Similarity NPD5711 Approved
0.7391 Intermediate Similarity NPD5710 Approved
0.7372 Intermediate Similarity NPD9268 Approved
0.7368 Intermediate Similarity NPD1511 Approved
0.7365 Intermediate Similarity NPD2935 Discontinued
0.7355 Intermediate Similarity NPD3226 Approved
0.732 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7301 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD9493 Approved
0.7273 Intermediate Similarity NPD1512 Approved
0.7273 Intermediate Similarity NPD4750 Phase 3
0.725 Intermediate Similarity NPD7075 Discontinued
0.7248 Intermediate Similarity NPD2796 Approved
0.7226 Intermediate Similarity NPD920 Approved
0.7222 Intermediate Similarity NPD1247 Approved
0.7197 Intermediate Similarity NPD74 Approved
0.7197 Intermediate Similarity NPD9266 Approved
0.7197 Intermediate Similarity NPD6599 Discontinued
0.719 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD3882 Suspended
0.7174 Intermediate Similarity NPD9545 Approved
0.7171 Intermediate Similarity NPD3750 Approved
0.7171 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD2801 Approved
0.717 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6559 Discontinued
0.7133 Intermediate Similarity NPD6099 Approved
0.7133 Intermediate Similarity NPD6100 Approved
0.7132 Intermediate Similarity NPD846 Approved
0.7132 Intermediate Similarity NPD940 Approved
0.7121 Intermediate Similarity NPD9267 Approved
0.7121 Intermediate Similarity NPD9264 Approved
0.7121 Intermediate Similarity NPD9263 Approved
0.7121 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD1243 Approved
0.7099 Intermediate Similarity NPD919 Approved
0.7097 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD2346 Discontinued
0.7081 Intermediate Similarity NPD7768 Phase 2
0.7078 Intermediate Similarity NPD3300 Phase 2
0.7071 Intermediate Similarity NPD2932 Approved
0.7071 Intermediate Similarity NPD3019 Approved
0.7067 Intermediate Similarity NPD3299 Clinical (unspecified phase)
0.7066 Intermediate Similarity NPD5844 Phase 1
0.7037 Intermediate Similarity NPD3749 Approved
0.7032 Intermediate Similarity NPD6799 Approved
0.7 Intermediate Similarity NPD6801 Discontinued
0.6988 Remote Similarity NPD6166 Phase 2
0.6988 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6988 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6964 Remote Similarity NPD6020 Phase 2
0.6951 Remote Similarity NPD5494 Approved
0.695 Remote Similarity NPD4626 Approved
0.6948 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6944 Remote Similarity NPD1283 Approved
0.6933 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6918 Remote Similarity NPD9494 Approved
0.6914 Remote Similarity NPD3817 Phase 2
0.6892 Remote Similarity NPD411 Approved
0.6884 Remote Similarity NPD9281 Approved
0.6883 Remote Similarity NPD2654 Approved
0.6879 Remote Similarity NPD1651 Approved
0.6864 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6863 Remote Similarity NPD2344 Approved
0.6863 Remote Similarity NPD1471 Phase 3
0.6842 Remote Similarity NPD3748 Approved
0.6842 Remote Similarity NPD2799 Discontinued
0.6824 Remote Similarity NPD7074 Phase 3
0.6822 Remote Similarity NPD288 Approved
0.6818 Remote Similarity NPD9261 Approved
0.6806 Remote Similarity NPD9717 Approved
0.6805 Remote Similarity NPD3818 Discontinued
0.6802 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6796 Remote Similarity NPD7501 Clinical (unspecified phase)
0.6794 Remote Similarity NPD1242 Phase 1
0.6784 Remote Similarity NPD5953 Discontinued
0.678 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6779 Remote Similarity NPD3764 Approved
0.6779 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6768 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6765 Remote Similarity NPD7054 Approved
0.6761 Remote Similarity NPD5691 Approved
0.6748 Remote Similarity NPD1465 Phase 2
0.6744 Remote Similarity NPD844 Approved
0.6743 Remote Similarity NPD8150 Discontinued
0.6736 Remote Similarity NPD1281 Approved
0.6735 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6731 Remote Similarity NPD4628 Phase 3
0.6731 Remote Similarity NPD7003 Approved
0.6725 Remote Similarity NPD7472 Approved
0.6711 Remote Similarity NPD4625 Phase 3
0.6708 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6708 Remote Similarity NPD7458 Discontinued
0.669 Remote Similarity NPD3972 Approved
0.6688 Remote Similarity NPD2309 Approved
0.6686 Remote Similarity NPD6797 Phase 2
0.6667 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3026 Approved
0.6667 Remote Similarity NPD1203 Approved
0.6667 Remote Similarity NPD3023 Approved
0.6667 Remote Similarity NPD7286 Phase 2
0.6647 Remote Similarity NPD7251 Discontinued
0.6645 Remote Similarity NPD447 Suspended
0.6643 Remote Similarity NPD3024 Approved
0.6643 Remote Similarity NPD3025 Approved
0.6623 Remote Similarity NPD520 Approved
0.6623 Remote Similarity NPD6663 Approved
0.6622 Remote Similarity NPD2798 Approved
0.6619 Remote Similarity NPD7635 Approved
0.6618 Remote Similarity NPD2342 Discontinued
0.6615 Remote Similarity NPD1809 Phase 2
0.6611 Remote Similarity NPD6535 Approved
0.6611 Remote Similarity NPD6534 Approved
0.6609 Remote Similarity NPD7808 Phase 3
0.6585 Remote Similarity NPD37 Approved
0.6577 Remote Similarity NPD5736 Approved
0.6573 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6571 Remote Similarity NPD5035 Approved
0.6556 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6556 Remote Similarity NPD2313 Discontinued
0.6556 Remote Similarity NPD3268 Approved
0.6556 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6541 Remote Similarity NPD289 Clinical (unspecified phase)
0.6532 Remote Similarity NPD1729 Discontinued
0.6531 Remote Similarity NPD4749 Approved
0.6531 Remote Similarity NPD1755 Approved
0.6529 Remote Similarity NPD3926 Phase 2
0.6525 Remote Similarity NPD5951 Approved
0.6522 Remote Similarity NPD6779 Approved
0.6522 Remote Similarity NPD6780 Approved
0.6522 Remote Similarity NPD6776 Approved
0.6522 Remote Similarity NPD6778 Approved
0.6522 Remote Similarity NPD6782 Approved
0.6522 Remote Similarity NPD6781 Approved
0.6522 Remote Similarity NPD6777 Approved
0.6519 Remote Similarity NPD8166 Discontinued
0.6519 Remote Similarity NPD3400 Discontinued
0.6514 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6508 Remote Similarity NPD8151 Discontinued
0.6507 Remote Similarity NPD1610 Phase 2
0.6507 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6507 Remote Similarity NPD422 Phase 1
0.6506 Remote Similarity NPD5402 Approved
0.6503 Remote Similarity NPD7700 Phase 2
0.6503 Remote Similarity NPD7699 Phase 2
0.6488 Remote Similarity NPD6234 Discontinued
0.6486 Remote Similarity NPD1876 Approved
0.6481 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6481 Remote Similarity NPD5403 Approved
0.6477 Remote Similarity NPD8312 Approved
0.6477 Remote Similarity NPD8313 Approved
0.6475 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6471 Remote Similarity NPD2979 Phase 3
0.6471 Remote Similarity NPD7229 Phase 3
0.6467 Remote Similarity NPD4966 Approved
0.6467 Remote Similarity NPD4965 Approved
0.6467 Remote Similarity NPD4967 Phase 2
0.6463 Remote Similarity NPD1608 Approved
0.6462 Remote Similarity NPD845 Approved
0.646 Remote Similarity NPD5401 Approved

Structure

External Identifiers

PubChem CID   11095820
ChEMBL   CHEMBL470656
ZINC  

Physicochemical Properties

Molecular Weight:  208.07
ALogP:  -0.6901
MLogP:  2.23
XLogP:  0.556
# Rotatable Bonds:  7
Polar Surface Area:  74.6
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  15

Download Data

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