Natural Product: NPC112829

Natural Product ID:  NPC112829
Common Name:   Mammeasin A
IUPAC Name:   [(1S)-1-[8-butanoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-oxochromen-4-yl]propyl] acetate
Synonyms:   Mammeasin A
Molecular Formula:   C28H36O7
Standard InCHIKey:  YSEYMBBIBGSBCM-OEHGHSTBSA-N
Standard InCHI:  InChI=1S/C28H36O7/c1-7-10-21(30)25-27(33)19(14-13-17(5)12-9-11-16(3)4)26(32)24-20(15-23(31)35-28(24)25)22(8-2)34-18(6)29/h11,13,15,22,32-33H,7-10,12,14H2,1-6H3/b17-13+/t22-/m0/s1
Canonical SMILES:  CCCC(=O)c1c(O)c(C/C=C(/CCC=C(C)C)C)c(c2c1oc(=O)cc2[C@@H](OC(=O)C)CC)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
NPO32974 mammea siamensis Species Calophyllaceae Eukaryota PMID[22831798]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT113 Cell Line RAW264.7 Mus musculus Inhibition = 72.9 % 25695368
NPT113 Cell Line RAW264.7 Mus musculus Inhibition = 27.5 % 17848089
NPT113 Cell Line RAW264.7 Mus musculus Activity = 10.2 % PubChem BioAssay data set
NPT113 Cell Line RAW264.7 Mus musculus Inhibition = 88.1 % 26890116
NPT113 Cell Line RAW264.7 Mus musculus Activity = 56.4 % 2869146
NPT113 Cell Line RAW264.7 Mus musculus Activity = 24.1 % 2869146
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 1800 nM 20070106
NPT113 Cell Line RAW264.7 Mus musculus Inhibition = 92 % 22560833

  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 NPC112829 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
0.9927 High Similarity NPC33653
0.9927 High Similarity NPC184738
0.9927 High Similarity NPC470553
0.9927 High Similarity NPC307895
0.9855 High Similarity NPC288910
0.9855 High Similarity NPC118059
0.9855 High Similarity NPC133060
0.9855 High Similarity NPC470554
0.9854 High Similarity NPC294432
0.9854 High Similarity NPC470556
0.9784 High Similarity NPC470910
0.9783 High Similarity NPC96216
0.9783 High Similarity NPC474939
0.9783 High Similarity NPC470909
0.9635 High Similarity NPC19476
0.9635 High Similarity NPC241975
0.9574 High Similarity NPC285748
0.9568 High Similarity NPC472344
0.9562 High Similarity NPC470083
0.9562 High Similarity NPC219584
0.9562 High Similarity NPC199458
0.9562 High Similarity NPC183639
0.9489 High Similarity NPC131782
0.9489 High Similarity NPC474624
0.9489 High Similarity NPC138047
0.9375 High Similarity NPC327059
0.9375 High Similarity NPC474735
0.9375 High Similarity NPC321387
0.9375 High Similarity NPC470908
0.931 High Similarity NPC290671
0.9301 High Similarity NPC177995
0.9301 High Similarity NPC474108
0.9291 High Similarity NPC276565
0.9286 High Similarity NPC221173
0.9241 High Similarity NPC180351
0.9231 High Similarity NPC470322
0.9231 High Similarity NPC181388
0.922 High Similarity NPC470555
0.9214 High Similarity NPC139554
0.9203 High Similarity NPC101752
0.9172 High Similarity NPC19238
0.9161 High Similarity NPC178627
0.9161 High Similarity NPC1886
0.9161 High Similarity NPC469935
0.9161 High Similarity NPC224714
0.9161 High Similarity NPC196137
0.9155 High Similarity NPC36181
0.9149 High Similarity NPC471587
0.9149 High Similarity NPC16455
0.9149 High Similarity NPC307990
0.9143 High Similarity NPC131130
0.9137 High Similarity NPC174999
0.9137 High Similarity NPC470982
0.9137 High Similarity NPC470983
0.9122 High Similarity NPC108937
0.9122 High Similarity NPC279218
0.9116 High Similarity NPC256141
0.9103 High Similarity NPC472345
0.9097 High Similarity NPC154217
0.9091 High Similarity NPC94794
0.9091 High Similarity NPC470296
0.9091 High Similarity NPC87609
0.9091 High Similarity NPC196459
0.9091 High Similarity NPC188632
0.9091 High Similarity NPC18886
0.9091 High Similarity NPC112791
0.9085 High Similarity NPC74397
0.9078 High Similarity NPC23257
0.9078 High Similarity NPC472343
0.9065 High Similarity NPC60667
0.906 High Similarity NPC475797
0.906 High Similarity NPC78554
0.906 High Similarity NPC474738
0.906 High Similarity NPC129053
0.906 High Similarity NPC474609
0.906 High Similarity NPC109967
0.906 High Similarity NPC469936
0.906 High Similarity NPC321372
0.9058 High Similarity NPC470984
0.9051 High Similarity NPC185624
0.9048 High Similarity NPC209142
0.9048 High Similarity NPC312549
0.9044 High Similarity NPC21378
0.9044 High Similarity NPC470987
0.9041 High Similarity NPC469932
0.9041 High Similarity NPC164205
0.9041 High Similarity NPC104236
0.9034 High Similarity NPC91902
0.9034 High Similarity NPC140120
0.9028 High Similarity NPC469953
0.9028 High Similarity NPC470890
0.9028 High Similarity NPC206212
0.9028 High Similarity NPC71184
0.9 High Similarity NPC156910
0.9 High Similarity NPC268081
0.8993 High Similarity NPC125920
0.8986 High Similarity NPC470988
0.8973 High Similarity NPC10097
0.8973 High Similarity NPC168085
0.8973 High Similarity NPC469933
0.8973 High Similarity NPC161864
0.8973 High Similarity NPC208303
0.8966 High Similarity NPC57470
0.8966 High Similarity NPC24136
0.8966 High Similarity NPC187282
0.8966 High Similarity NPC290133
0.8966 High Similarity NPC472629
0.8958 High Similarity NPC185276
0.8951 High Similarity NPC279650
0.8951 High Similarity NPC96408
0.8951 High Similarity NPC476508
0.8951 High Similarity NPC248372
0.8951 High Similarity NPC166689
0.8951 High Similarity NPC17170
0.8951 High Similarity NPC110038
0.8951 High Similarity NPC156190
0.8951 High Similarity NPC201820
0.8951 High Similarity NPC258630
0.8944 High Similarity NPC217186
0.8944 High Similarity NPC53181
0.8936 High Similarity NPC253616
0.8936 High Similarity NPC38153
0.8936 High Similarity NPC332594
0.8929 High Similarity NPC84699
0.8921 High Similarity NPC108113
0.8921 High Similarity NPC93756
0.8921 High Similarity NPC16197
0.8912 High Similarity NPC139966
0.8912 High Similarity NPC317492
0.8912 High Similarity NPC307052
0.8912 High Similarity NPC5173
0.8904 High Similarity NPC296998
0.8904 High Similarity NPC180477
0.8904 High Similarity NPC473077
0.8904 High Similarity NPC85773
0.8904 High Similarity NPC283234
0.8904 High Similarity NPC473133
0.8904 High Similarity NPC47388
0.8904 High Similarity NPC202494
0.8904 High Similarity NPC470670
0.8904 High Similarity NPC297886
0.8904 High Similarity NPC249942
0.8897 High Similarity NPC124780
0.8897 High Similarity NPC273538
0.8897 High Similarity NPC319752
0.8897 High Similarity NPC197252
0.8897 High Similarity NPC236766
0.8897 High Similarity NPC235217
0.8897 High Similarity NPC216538
0.8897 High Similarity NPC294365
0.8897 High Similarity NPC473014
0.8897 High Similarity NPC297788
0.8897 High Similarity NPC87486
0.8897 High Similarity NPC171656
0.8889 High Similarity NPC161506
0.8889 High Similarity NPC167624
0.8889 High Similarity NPC148757
0.8889 High Similarity NPC10937
0.8889 High Similarity NPC37496
0.8889 High Similarity NPC194432
0.8889 High Similarity NPC40833
0.8889 High Similarity NPC324134
0.8889 High Similarity NPC76338
0.8889 High Similarity NPC182852
0.8889 High Similarity NPC296917
0.8889 High Similarity NPC228504
0.8889 High Similarity NPC328164
0.8889 High Similarity NPC78
0.8889 High Similarity NPC166482
0.8889 High Similarity NPC227579
0.8889 High Similarity NPC66515
0.8889 High Similarity NPC223500
0.8889 High Similarity NPC64915
0.8889 High Similarity NPC107572
0.8889 High Similarity NPC306829
0.8889 High Similarity NPC1089
0.8889 High Similarity NPC324436
0.8889 High Similarity NPC125855
0.8889 High Similarity NPC76372
0.8889 High Similarity NPC166934
0.8889 High Similarity NPC220998
0.8889 High Similarity NPC177354
0.8889 High Similarity NPC325346
0.8889 High Similarity NPC32739
0.8889 High Similarity NPC265040
0.8881 High Similarity NPC477272
0.8881 High Similarity NPC241100
0.8881 High Similarity NPC159275
0.8881 High Similarity NPC470856
0.8874 High Similarity NPC269495
0.8873 High Similarity NPC272844
0.8873 High Similarity NPC470668
0.8873 High Similarity NPC36414
0.8873 High Similarity NPC474487
0.8873 High Similarity NPC254168
0.8873 High Similarity NPC470671
0.8873 High Similarity NPC474504
0.8873 High Similarity NPC248995
0.8873 High Similarity NPC470672
0.8873 High Similarity NPC470669

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC112829 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
0.8897 High Similarity NPD4378 Clinical (unspecified phase)
0.8767 High Similarity NPD2532 Approved
0.8767 High Similarity NPD2533 Approved
0.8767 High Similarity NPD2534 Approved
0.875 High Similarity NPD7075 Discontinued
0.8681 High Similarity NPD2800 Approved
0.8675 High Similarity NPD7096 Clinical (unspecified phase)
0.8553 High Similarity NPD7819 Suspended
0.8553 High Similarity NPD2393 Clinical (unspecified phase)
0.8543 High Similarity NPD7411 Suspended
0.8542 High Similarity NPD1550 Clinical (unspecified phase)
0.8542 High Similarity NPD1552 Clinical (unspecified phase)
0.8521 High Similarity NPD6651 Approved
0.8514 High Similarity NPD7410 Clinical (unspecified phase)
0.8497 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8487 Intermediate Similarity NPD6801 Discontinued
0.8483 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.8483 Intermediate Similarity NPD1549 Phase 2
0.8477 Intermediate Similarity NPD4380 Phase 2
0.8472 Intermediate Similarity NPD2796 Approved
0.8425 Intermediate Similarity NPD1243 Approved
0.8403 Intermediate Similarity NPD1510 Phase 2
0.84 Intermediate Similarity NPD920 Approved
0.8323 Intermediate Similarity NPD7768 Phase 2
0.8322 Intermediate Similarity NPD6799 Approved
0.8269 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8267 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.8261 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.8255 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.8252 Intermediate Similarity NPD1240 Approved
0.8247 Intermediate Similarity NPD1934 Approved
0.8239 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.8194 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.8194 Intermediate Similarity NPD5124 Phase 1
0.8187 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.8176 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.8141 Intermediate Similarity NPD3817 Phase 2
0.8138 Intermediate Similarity NPD1607 Approved
0.8121 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.8121 Intermediate Similarity NPD3750 Approved
0.8117 Intermediate Similarity NPD6599 Discontinued
0.8113 Intermediate Similarity NPD6959 Discontinued
0.8095 Intermediate Similarity NPD2935 Discontinued
0.8095 Intermediate Similarity NPD1551 Phase 2
0.8079 Intermediate Similarity NPD1511 Approved
0.8077 Intermediate Similarity NPD2801 Approved
0.8063 Intermediate Similarity NPD5711 Approved
0.8063 Intermediate Similarity NPD5710 Approved
0.8037 Intermediate Similarity NPD7286 Phase 2
0.7986 Intermediate Similarity NPD2313 Discontinued
0.7975 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7974 Intermediate Similarity NPD1512 Approved
0.7939 Intermediate Similarity NPD5953 Discontinued
0.7927 Intermediate Similarity NPD7054 Approved
0.7925 Intermediate Similarity NPD3749 Approved
0.7922 Intermediate Similarity NPD5403 Approved
0.7914 Intermediate Similarity NPD7473 Discontinued
0.7905 Intermediate Similarity NPD2799 Discontinued
0.7879 Intermediate Similarity NPD7074 Phase 3
0.7879 Intermediate Similarity NPD7472 Approved
0.7875 Intermediate Similarity NPD919 Approved
0.7866 Intermediate Similarity NPD3818 Discontinued
0.7862 Intermediate Similarity NPD3882 Suspended
0.7857 Intermediate Similarity NPD422 Phase 1
0.7853 Intermediate Similarity NPD6166 Phase 2
0.7853 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7853 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7847 Intermediate Similarity NPD6832 Phase 2
0.784 Intermediate Similarity NPD6232 Discontinued
0.7818 Intermediate Similarity NPD5844 Phase 1
0.7801 Intermediate Similarity NPD9717 Approved
0.7799 Intermediate Similarity NPD5402 Approved
0.7792 Intermediate Similarity NPD5401 Approved
0.7785 Intermediate Similarity NPD3748 Approved
0.7784 Intermediate Similarity NPD7251 Discontinued
0.7784 Intermediate Similarity NPD6559 Discontinued
0.7763 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7763 Intermediate Similarity NPD4628 Phase 3
0.7762 Intermediate Similarity NPD1203 Approved
0.7738 Intermediate Similarity NPD7808 Phase 3
0.7738 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7725 Intermediate Similarity NPD6797 Phase 2
0.7716 Intermediate Similarity NPD5494 Approved
0.7707 Intermediate Similarity NPD3226 Approved
0.7667 Intermediate Similarity NPD7033 Discontinued
0.7633 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD3268 Approved
0.7619 Intermediate Similarity NPD1699 Clinical (unspecified phase)
0.761 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7584 Intermediate Similarity NPD230 Phase 1
0.7566 Intermediate Similarity NPD2346 Discontinued
0.7517 Intermediate Similarity NPD2797 Approved
0.7515 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7514 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1296 Phase 2
0.75 Intermediate Similarity NPD6100 Approved
0.75 Intermediate Similarity NPD6099 Approved
0.7467 Intermediate Similarity NPD447 Suspended
0.7467 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7466 Intermediate Similarity NPD1019 Discontinued
0.7455 Intermediate Similarity NPD1247 Approved
0.7451 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7451 Intermediate Similarity NPD6005 Phase 3
0.7451 Intermediate Similarity NPD2344 Approved
0.7451 Intermediate Similarity NPD6004 Phase 3
0.7451 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7451 Intermediate Similarity NPD6002 Phase 3
0.7447 Intermediate Similarity NPD9545 Approved
0.7434 Intermediate Similarity NPD4308 Phase 3
0.7407 Intermediate Similarity NPD1465 Phase 2
0.7401 Intermediate Similarity NPD4363 Phase 3
0.7401 Intermediate Similarity NPD4360 Phase 2
0.7383 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD411 Approved
0.7355 Intermediate Similarity NPD1652 Phase 2
0.7355 Intermediate Similarity NPD2654 Approved
0.7338 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD3225 Approved
0.732 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD9493 Approved
0.7305 Intermediate Similarity NPD7229 Phase 3
0.7288 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD3267 Approved
0.7279 Intermediate Similarity NPD3266 Approved
0.7278 Intermediate Similarity NPD7390 Discontinued
0.7267 Intermediate Similarity NPD7458 Discontinued
0.7261 Intermediate Similarity NPD2309 Approved
0.7248 Intermediate Similarity NPD4908 Phase 1
0.7241 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD6355 Discontinued
0.7235 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7233 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.723 Intermediate Similarity NPD2798 Approved
0.7203 Intermediate Similarity NPD1548 Phase 1
0.7192 Intermediate Similarity NPD1608 Approved
0.7184 Intermediate Similarity NPD8313 Approved
0.7184 Intermediate Similarity NPD8312 Approved
0.7178 Intermediate Similarity NPD5890 Approved
0.7178 Intermediate Similarity NPD5889 Approved
0.7175 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7171 Intermediate Similarity NPD4307 Phase 2
0.7171 Intermediate Similarity NPD943 Approved
0.7167 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD4361 Phase 2
0.716 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD4288 Approved
0.7152 Intermediate Similarity NPD6798 Discontinued
0.7151 Intermediate Similarity NPD7584 Approved
0.7151 Intermediate Similarity NPD1729 Discontinued
0.7143 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.7123 Intermediate Similarity NPD1610 Phase 2
0.7118 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD1653 Approved
0.7091 Intermediate Similarity NPD8455 Phase 2
0.7079 Intermediate Similarity NPD4287 Approved
0.707 Intermediate Similarity NPD2424 Discontinued
0.7069 Intermediate Similarity NPD6104 Discontinued
0.7062 Intermediate Similarity NPD8434 Phase 2
0.7059 Intermediate Similarity NPD3926 Phase 2
0.7051 Intermediate Similarity NPD5406 Approved
0.7051 Intermediate Similarity NPD5404 Approved
0.7051 Intermediate Similarity NPD5408 Approved
0.7051 Intermediate Similarity NPD4476 Approved
0.7051 Intermediate Similarity NPD4477 Approved
0.7051 Intermediate Similarity NPD5405 Approved
0.7048 Intermediate Similarity NPD5353 Approved
0.7047 Intermediate Similarity NPD1164 Approved
0.7039 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD37 Approved
0.7024 Intermediate Similarity NPD6234 Discontinued
0.7021 Intermediate Similarity NPD7585 Approved
0.7018 Intermediate Similarity NPD2403 Approved
0.7013 Intermediate Similarity NPD1933 Approved
0.7012 Intermediate Similarity NPD6585 Discontinued
0.7006 Intermediate Similarity NPD4967 Phase 2
0.7006 Intermediate Similarity NPD4965 Approved
0.7006 Intermediate Similarity NPD4966 Approved
0.6993 Remote Similarity NPD6233 Phase 2
0.6986 Remote Similarity NPD1778 Approved
0.6986 Remote Similarity NPD17 Approved
0.6984 Remote Similarity NPD8151 Discontinued
0.6981 Remote Similarity NPD7003 Approved
0.6975 Remote Similarity NPD6273 Approved
0.6975 Remote Similarity NPD5049 Phase 3
0.6972 Remote Similarity NPD1241 Discontinued
0.6968 Remote Similarity NPD7583 Approved
0.6966 Remote Similarity NPD1894 Discontinued
0.6959 Remote Similarity NPD1481 Phase 2
0.6957 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6948 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6948 Remote Similarity NPD4060 Phase 1
0.6948 Remote Similarity NPD1613 Approved
0.6941 Remote Similarity NPD7199 Phase 2
0.6939 Remote Similarity NPD3496 Discontinued
0.6937 Remote Similarity NPD3887 Approved
0.6928 Remote Similarity NPD3764 Approved
0.6928 Remote Similarity NPD6844 Discontinued
0.6923 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6919 Remote Similarity NPD7501 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   66559530
ChEMBL   CHEMBL2064606
ZINC  

Physicochemical Properties

Molecular Weight:  484.25
ALogP:  1.4294
MLogP:  3.77
XLogP:  5.052
# Rotatable Bonds:  20
Polar Surface Area:  110.13
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  35

Download Data

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