Natural Product: NPC84772

Natural Product ID:  NPC84772
Common Name:   Aspidinol-B
IUPAC Name:   1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)butan-1-one
Synonyms:   Aspidinol-B
Molecular Formula:   C12H16O4
Standard InCHIKey:  GJRJTYFSORWKBE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3
Canonical SMILES:  CCCC(=O)c1c(O)cc(c(c1O)C)OC
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
NPO536 Dryopteris crassirhizoma Species Dryopteridaceae Eukaryota PMID[16870425]
NPO536 Dryopteris crassirhizoma Species Dryopteridaceae Eukaryota TCM_Taiwan*
NPO29648 Cassiae semen NA NA NA TCMSP*
NPO19864 Fortunes bossfern rhizome NA NA NA TCMSP*
NPO25682 Acorus calamus Species Acoraceae Eukaryota TM-MC*
NPO5681 Acorus gramineus Species Acoraceae Eukaryota TM-MC*
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota TM-MC*
NPO3443 Dryopteris austriaca Species Dryopteridaceae Eukaryota TCMID*
NPO23156 Maclura cochinchinensis Species Moraceae Eukaryota TCMID*
NPO493 Dryopteris filix- mas Species Dryopteridaceae Eukaryota TCMID*
NPO2182 Athyrium filix-femina Species Athyriaceae Eukaryota TCMID*
NPO536 Dryopteris crassirhizoma Species Dryopteridaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT865 Individual Protein Fatty acid synthase Homo sapiens IC50 = 49100 nM 16870425

  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 NPC84772 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
0.9919 High Similarity NPC230818
0.9919 High Similarity NPC324482
0.984 High Similarity NPC27490
0.9609 High Similarity NPC164136
0.96 High Similarity NPC212379
0.96 High Similarity NPC69235
0.9597 High Similarity NPC128428
0.9597 High Similarity NPC305518
0.9535 High Similarity NPC13575
0.9535 High Similarity NPC84699
0.9462 High Similarity NPC25287
0.9462 High Similarity NPC477244
0.9462 High Similarity NPC274109
0.9462 High Similarity NPC41461
0.9462 High Similarity NPC477243
0.9462 High Similarity NPC249606
0.9462 High Similarity NPC150399
0.9462 High Similarity NPC156910
0.9462 High Similarity NPC98115
0.9462 High Similarity NPC12165
0.9462 High Similarity NPC477242
0.9462 High Similarity NPC174999
0.9462 High Similarity NPC186838
0.9462 High Similarity NPC1486
0.9462 High Similarity NPC66349
0.9462 High Similarity NPC168105
0.9457 High Similarity NPC103842
0.9457 High Similarity NPC125920
0.9389 High Similarity NPC153979
0.9389 High Similarity NPC472419
0.9389 High Similarity NPC317119
0.9385 High Similarity NPC131039
0.9385 High Similarity NPC156092
0.9385 High Similarity NPC60667
0.938 High Similarity NPC159623
0.938 High Similarity NPC108113
0.938 High Similarity NPC82225
0.938 High Similarity NPC28753
0.938 High Similarity NPC20560
0.938 High Similarity NPC144051
0.938 High Similarity NPC93756
0.938 High Similarity NPC204960
0.938 High Similarity NPC294593
0.938 High Similarity NPC18877
0.9365 High Similarity NPC186098
0.9365 High Similarity NPC80694
0.9318 High Similarity NPC21350
0.9318 High Similarity NPC243528
0.9318 High Similarity NPC477055
0.9318 High Similarity NPC131130
0.9318 High Similarity NPC251681
0.9318 High Similarity NPC477056
0.9313 High Similarity NPC222633
0.9308 High Similarity NPC144027
0.9308 High Similarity NPC286336
0.9308 High Similarity NPC236974
0.9302 High Similarity NPC103105
0.9302 High Similarity NPC15834
0.9302 High Similarity NPC203817
0.9302 High Similarity NPC285054
0.9302 High Similarity NPC215875
0.9297 High Similarity NPC250057
0.9248 High Similarity NPC477956
0.9248 High Similarity NPC23257
0.9248 High Similarity NPC139554
0.9248 High Similarity NPC470211
0.9248 High Similarity NPC472366
0.9231 High Similarity NPC242294
0.9231 High Similarity NPC337373
0.9231 High Similarity NPC56031
0.9231 High Similarity NPC27643
0.9231 High Similarity NPC175098
0.9231 High Similarity NPC192304
0.9231 High Similarity NPC139813
0.9231 High Similarity NPC263670
0.9231 High Similarity NPC188646
0.9231 High Similarity NPC312318
0.9231 High Similarity NPC472365
0.9231 High Similarity NPC16197
0.9225 High Similarity NPC31872
0.9225 High Similarity NPC473584
0.9225 High Similarity NPC475008
0.9225 High Similarity NPC186097
0.9225 High Similarity NPC475589
0.9225 High Similarity NPC475009
0.9225 High Similarity NPC313618
0.9219 High Similarity NPC186628
0.9213 High Similarity NPC293453
0.9179 High Similarity NPC144118
0.9179 High Similarity NPC80962
0.9179 High Similarity NPC326109
0.9179 High Similarity NPC213659
0.9179 High Similarity NPC16455
0.9179 High Similarity NPC204985
0.9179 High Similarity NPC241100
0.9179 High Similarity NPC307990
0.9179 High Similarity NPC259166
0.9179 High Similarity NPC11056
0.9179 High Similarity NPC159275
0.9179 High Similarity NPC253822
0.9179 High Similarity NPC172250
0.9179 High Similarity NPC219917
0.9179 High Similarity NPC215311
0.9179 High Similarity NPC48624
0.9179 High Similarity NPC471587
0.9173 High Similarity NPC474504
0.9173 High Similarity NPC470672
0.9173 High Similarity NPC470671
0.9173 High Similarity NPC470668
0.9173 High Similarity NPC470669
0.9173 High Similarity NPC471620
0.9173 High Similarity NPC474487
0.9167 High Similarity NPC187826
0.9167 High Similarity NPC470397
0.9167 High Similarity NPC470398
0.9154 High Similarity NPC10971
0.9154 High Similarity NPC25937
0.9154 High Similarity NPC205468
0.9154 High Similarity NPC129132
0.9154 High Similarity NPC87231
0.9154 High Similarity NPC212631
0.9154 High Similarity NPC257756
0.9147 High Similarity NPC5515
0.9147 High Similarity NPC270369
0.9147 High Similarity NPC279566
0.9127 High Similarity NPC65041
0.9113 High Similarity NPC215392
0.9111 High Similarity NPC268204
0.9111 High Similarity NPC156190
0.9111 High Similarity NPC166689
0.9111 High Similarity NPC52789
0.9111 High Similarity NPC282300
0.9111 High Similarity NPC470089
0.9111 High Similarity NPC26238
0.9111 High Similarity NPC96408
0.9111 High Similarity NPC17170
0.9111 High Similarity NPC469404
0.9111 High Similarity NPC26051
0.9111 High Similarity NPC258630
0.9111 High Similarity NPC110969
0.9111 High Similarity NPC171870
0.9111 High Similarity NPC321980
0.9111 High Similarity NPC55832
0.9111 High Similarity NPC470087
0.9111 High Similarity NPC279650
0.9104 High Similarity NPC301217
0.9104 High Similarity NPC295384
0.9104 High Similarity NPC471697
0.9104 High Similarity NPC303633
0.9104 High Similarity NPC96565
0.9104 High Similarity NPC53181
0.9104 High Similarity NPC216978
0.9104 High Similarity NPC220062
0.9104 High Similarity NPC18260
0.9104 High Similarity NPC283429
0.9104 High Similarity NPC78913
0.9104 High Similarity NPC217186
0.9104 High Similarity NPC473076
0.9104 High Similarity NPC37206
0.9104 High Similarity NPC55018
0.9091 High Similarity NPC151113
0.9091 High Similarity NPC101752
0.9084 High Similarity NPC223457
0.9077 High Similarity NPC262359
0.9077 High Similarity NPC308037
0.9077 High Similarity NPC164236
0.9077 High Similarity NPC66384
0.9077 High Similarity NPC64359
0.9077 High Similarity NPC112192
0.9077 High Similarity NPC189106
0.9077 High Similarity NPC128348
0.9077 High Similarity NPC309717
0.907 High Similarity NPC185497
0.907 High Similarity NPC42292
0.907 High Similarity NPC307732
0.9044 High Similarity NPC227579
0.9044 High Similarity NPC324436
0.9044 High Similarity NPC223500
0.9044 High Similarity NPC324134
0.9044 High Similarity NPC265040
0.9044 High Similarity NPC66515
0.9044 High Similarity NPC182852
0.9044 High Similarity NPC306829
0.9044 High Similarity NPC228504
0.9044 High Similarity NPC64915
0.9044 High Similarity NPC325346
0.9044 High Similarity NPC125855
0.9044 High Similarity NPC296917
0.9044 High Similarity NPC40833
0.9044 High Similarity NPC166934
0.9044 High Similarity NPC297600
0.9044 High Similarity NPC161506
0.9044 High Similarity NPC84266
0.9044 High Similarity NPC37496
0.9044 High Similarity NPC1089
0.9044 High Similarity NPC10937
0.9044 High Similarity NPC148757
0.9044 High Similarity NPC167624
0.9044 High Similarity NPC107572
0.9044 High Similarity NPC220998

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC84772 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
0.9225 High Similarity NPD1240 Approved
0.9084 High Similarity NPD1607 Approved
0.8947 High Similarity NPD1510 Phase 2
0.8939 High Similarity NPD6651 Approved
0.8913 High Similarity NPD4378 Clinical (unspecified phase)
0.8815 High Similarity NPD1552 Clinical (unspecified phase)
0.8815 High Similarity NPD1550 Clinical (unspecified phase)
0.875 High Similarity NPD1549 Phase 2
0.8643 High Similarity NPD7410 Clinical (unspecified phase)
0.8613 High Similarity NPD970 Clinical (unspecified phase)
0.8551 High Similarity NPD2800 Approved
0.8472 Intermediate Similarity NPD4380 Phase 2
0.8425 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8414 Intermediate Similarity NPD7411 Suspended
0.838 Intermediate Similarity NPD2532 Approved
0.838 Intermediate Similarity NPD2533 Approved
0.838 Intermediate Similarity NPD2534 Approved
0.8367 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD2796 Approved
0.8255 Intermediate Similarity NPD7075 Discontinued
0.8231 Intermediate Similarity NPD6801 Discontinued
0.8201 Intermediate Similarity NPD2935 Discontinued
0.8182 Intermediate Similarity NPD6799 Approved
0.8182 Intermediate Similarity NPD1511 Approved
0.8176 Intermediate Similarity NPD7819 Suspended
0.8176 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8156 Intermediate Similarity NPD1243 Approved
0.8156 Intermediate Similarity NPD2654 Approved
0.8108 Intermediate Similarity NPD1934 Approved
0.8099 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.8092 Intermediate Similarity NPD6959 Discontinued
0.8069 Intermediate Similarity NPD1512 Approved
0.8054 Intermediate Similarity NPD2801 Approved
0.8028 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.8014 Intermediate Similarity NPD920 Approved
0.8 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7973 Intermediate Similarity NPD6599 Discontinued
0.7956 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7947 Intermediate Similarity NPD3882 Suspended
0.7947 Intermediate Similarity NPD7768 Phase 2
0.7943 Intermediate Similarity NPD1551 Phase 2
0.7935 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7922 Intermediate Similarity NPD6232 Discontinued
0.7907 Intermediate Similarity NPD9493 Approved
0.7895 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7895 Intermediate Similarity NPD9717 Approved
0.7885 Intermediate Similarity NPD7473 Discontinued
0.7862 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7847 Intermediate Similarity NPD3750 Approved
0.7842 Intermediate Similarity NPD943 Approved
0.7786 Intermediate Similarity NPD9545 Approved
0.7785 Intermediate Similarity NPD7286 Phase 2
0.7785 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7755 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7746 Intermediate Similarity NPD2799 Discontinued
0.7721 Intermediate Similarity NPD1203 Approved
0.7707 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7707 Intermediate Similarity NPD6166 Phase 2
0.7707 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7688 Intermediate Similarity NPD5953 Discontinued
0.7687 Intermediate Similarity NPD422 Phase 1
0.7687 Intermediate Similarity NPD7390 Discontinued
0.7662 Intermediate Similarity NPD3749 Approved
0.766 Intermediate Similarity NPD230 Phase 1
0.7647 Intermediate Similarity NPD3817 Phase 2
0.7639 Intermediate Similarity NPD2344 Approved
0.7625 Intermediate Similarity NPD1729 Discontinued
0.7594 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7593 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.758 Intermediate Similarity NPD5711 Approved
0.758 Intermediate Similarity NPD5710 Approved
0.7569 Intermediate Similarity NPD6099 Approved
0.7569 Intermediate Similarity NPD6100 Approved
0.7564 Intermediate Similarity NPD5494 Approved
0.7536 Intermediate Similarity NPD2798 Approved
0.7533 Intermediate Similarity NPD5403 Approved
0.7516 Intermediate Similarity NPD7074 Phase 3
0.75 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD3818 Discontinued
0.75 Intermediate Similarity NPD3748 Approved
0.75 Intermediate Similarity NPD3972 Approved
0.75 Intermediate Similarity NPD919 Approved
0.7484 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD7054 Approved
0.7447 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7447 Intermediate Similarity NPD2313 Discontinued
0.7432 Intermediate Similarity NPD2309 Approved
0.7429 Intermediate Similarity NPD6832 Phase 2
0.7426 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7423 Intermediate Similarity NPD6559 Discontinued
0.7407 Intermediate Similarity NPD7472 Approved
0.7405 Intermediate Similarity NPD1247 Approved
0.74 Intermediate Similarity NPD5401 Approved
0.7388 Intermediate Similarity NPD1548 Phase 1
0.7365 Intermediate Similarity NPD4628 Phase 3
0.7362 Intermediate Similarity NPD6797 Phase 2
0.736 Intermediate Similarity NPD940 Approved
0.736 Intermediate Similarity NPD846 Approved
0.7338 Intermediate Similarity NPD1164 Approved
0.7324 Intermediate Similarity NPD1296 Phase 2
0.7324 Intermediate Similarity NPD411 Approved
0.7324 Intermediate Similarity NPD3268 Approved
0.732 Intermediate Similarity NPD3226 Approved
0.7317 Intermediate Similarity NPD7251 Discontinued
0.7305 Intermediate Similarity NPD4908 Phase 1
0.7303 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7299 Intermediate Similarity NPD1201 Approved
0.7299 Intermediate Similarity NPD1610 Phase 2
0.7292 Intermediate Similarity NPD447 Suspended
0.7292 Intermediate Similarity NPD5124 Phase 1
0.7292 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7287 Intermediate Similarity NPD74 Approved
0.7287 Intermediate Similarity NPD9266 Approved
0.7286 Intermediate Similarity NPD1019 Discontinued
0.7273 Intermediate Similarity NPD7808 Phase 3
0.7273 Intermediate Similarity NPD1241 Discontinued
0.726 Intermediate Similarity NPD7033 Discontinued
0.7244 Intermediate Similarity NPD1465 Phase 2
0.7239 Intermediate Similarity NPD5844 Phase 1
0.7234 Intermediate Similarity NPD9494 Approved
0.7214 Intermediate Similarity NPD1470 Approved
0.7214 Intermediate Similarity NPD2797 Approved
0.7212 Intermediate Similarity NPD6104 Discontinued
0.7209 Intermediate Similarity NPD9264 Approved
0.7209 Intermediate Similarity NPD9267 Approved
0.7209 Intermediate Similarity NPD9263 Approved
0.7209 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7208 Intermediate Similarity NPD7458 Discontinued
0.7205 Intermediate Similarity NPD3926 Phase 2
0.7197 Intermediate Similarity NPD5402 Approved
0.7169 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7162 Intermediate Similarity NPD2346 Discontinued
0.716 Intermediate Similarity NPD2403 Approved
0.7153 Intermediate Similarity NPD4626 Approved
0.7151 Intermediate Similarity NPD4360 Phase 2
0.7151 Intermediate Similarity NPD4363 Phase 3
0.7133 Intermediate Similarity NPD7003 Approved
0.7122 Intermediate Similarity NPD9269 Phase 2
0.7122 Intermediate Similarity NPD1608 Approved
0.7115 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.711 Intermediate Similarity NPD4361 Phase 2
0.711 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD5405 Approved
0.7095 Intermediate Similarity NPD5404 Approved
0.7095 Intermediate Similarity NPD5408 Approved
0.7095 Intermediate Similarity NPD5406 Approved
0.708 Intermediate Similarity NPD9268 Approved
0.708 Intermediate Similarity NPD1651 Approved
0.7071 Intermediate Similarity NPD4749 Approved
0.7069 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD4308 Phase 3
0.7021 Intermediate Similarity NPD3225 Approved
0.7021 Intermediate Similarity NPD1283 Approved
0.7021 Intermediate Similarity NPD1876 Approved
0.7014 Intermediate Similarity NPD4625 Phase 3
0.7014 Intermediate Similarity NPD3027 Phase 3
0.6993 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6993 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6985 Remote Similarity NPD405 Clinical (unspecified phase)
0.6972 Remote Similarity NPD3266 Approved
0.6972 Remote Similarity NPD3267 Approved
0.6966 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6966 Remote Similarity NPD3764 Approved
0.6966 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6963 Remote Similarity NPD9281 Approved
0.6944 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6944 Remote Similarity NPD1008 Clinical (unspecified phase)
0.6939 Remote Similarity NPD1933 Approved
0.6939 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6936 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6933 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6933 Remote Similarity NPD6002 Phase 3
0.6933 Remote Similarity NPD6004 Phase 3
0.6933 Remote Similarity NPD1471 Phase 3
0.6933 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6933 Remote Similarity NPD6005 Phase 3
0.6906 Remote Similarity NPD1778 Approved
0.6906 Remote Similarity NPD17 Approved
0.6899 Remote Similarity NPD9261 Approved
0.6887 Remote Similarity NPD2424 Discontinued
0.6879 Remote Similarity NPD1481 Phase 2
0.6875 Remote Similarity NPD4288 Approved
0.6875 Remote Similarity NPD2296 Approved
0.6871 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6871 Remote Similarity NPD3142 Approved
0.6871 Remote Similarity NPD3140 Approved
0.6871 Remote Similarity NPD1613 Approved
0.6857 Remote Similarity NPD3847 Discontinued
0.6855 Remote Similarity NPD37 Approved
0.6854 Remote Similarity NPD7501 Clinical (unspecified phase)
0.6849 Remote Similarity NPD6798 Discontinued
0.6842 Remote Similarity NPD1652 Phase 2
0.6839 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6835 Remote Similarity NPD5691 Approved
0.6831 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6831 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6829 Remote Similarity NPD7229 Phase 3

Structure

External Identifiers

PubChem CID   122841
ChEMBL   CHEMBL214690
ZINC  

Physicochemical Properties

Molecular Weight:  224.10
ALogP:  -0.7961
MLogP:  2.34
XLogP:  1.72
# Rotatable Bonds:  9
Polar Surface Area:  66.76
# H-Bond Aceptor:  1
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  16

Download Data

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