Natural Product: NPC167504

Natural Product ID:  NPC167504
Common Name:   Erythrocentaurin
IUPAC Name:   1-oxo-3,4-dihydroisochromene-5-carbaldehyde
Synonyms:  
Molecular Formula:   C10H8O3
Standard InCHIKey:  TUADBWMDDLWUME-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H8O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,6H,4-5H2
Canonical SMILES:  O=Cc1cccc2c1CCOC2=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
NPO15836 Astragalus peregrinus Species Fabaceae Eukaryota UNPD*
NPO1297 Doronomyrmex goesswaldi Species Formicidae Eukaryota UNPD*
NPO12842 Fomes annosus Species Coriolaceae Eukaryota UNPD*
NPO7900 Acamptopappus sphaerocephalus Species Asteraceae Eukaryota UNPD*
NPO9686 Lonchocarpus neuroscapha Species Fabaceae Eukaryota UNPD*
NPO29696 Swertiae mileensis herba NA NA NA TCMSP*
NPO22686 Gentiana macrophylla Species Gentianaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT963 Organism Hepatitis B virus Hepatitis B virus IC50 = 1300000 nM 25737009
NPT2 Others Unspecified CC50 = 1760000 nM 25737009
NPT2 Others Unspecified Ratio CC50/IC50 = 1.4 25737009
NPT963 Organism Hepatitis B virus Hepatitis B virus IC50 = 1140000 nM 25737009
NPT2 Others Unspecified Ratio CC50/IC50 = 1.5 25737009
NPT963 Organism Hepatitis B virus Hepatitis B virus IC50 = 760000 nM 25737009
NPT2 Others Unspecified Ratio CC50/IC50 = 2.3 25737009

  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 NPC167504 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
0.9429 High Similarity NPC210089
0.934 High Similarity NPC79496
0.9083 High Similarity NPC306740
0.8762 High Similarity NPC60679
0.8762 High Similarity NPC89886
0.875 High Similarity NPC42211
0.8704 High Similarity NPC83628
0.8704 High Similarity NPC265407
0.8692 High Similarity NPC119271
0.8679 High Similarity NPC114594
0.8673 High Similarity NPC228318
0.8654 High Similarity NPC118343
0.8641 High Similarity NPC92754
0.8641 High Similarity NPC249912
0.8641 High Similarity NPC276775
0.8611 High Similarity NPC56493
0.8598 High Similarity NPC209632
0.8558 High Similarity NPC78701
0.8558 High Similarity NPC35448
0.8558 High Similarity NPC225060
0.8545 High Similarity NPC474157
0.8532 High Similarity NPC17417
0.8532 High Similarity NPC10251
0.8505 High Similarity NPC31786
0.8496 Intermediate Similarity NPC100353
0.8491 Intermediate Similarity NPC45613
0.8491 Intermediate Similarity NPC188895
0.8476 Intermediate Similarity NPC146351
0.8468 Intermediate Similarity NPC82899
0.8468 Intermediate Similarity NPC270699
0.8455 Intermediate Similarity NPC174099
0.8455 Intermediate Similarity NPC196246
0.8455 Intermediate Similarity NPC214067
0.8455 Intermediate Similarity NPC93084
0.8455 Intermediate Similarity NPC251854
0.8447 Intermediate Similarity NPC130398
0.8396 Intermediate Similarity NPC70624
0.8393 Intermediate Similarity NPC272524
0.839 Intermediate Similarity NPC223351
0.8378 Intermediate Similarity NPC1082
0.8378 Intermediate Similarity NPC305912
0.8378 Intermediate Similarity NPC260818
0.8364 Intermediate Similarity NPC99846
0.8364 Intermediate Similarity NPC269023
0.8349 Intermediate Similarity NPC30594
0.8349 Intermediate Similarity NPC37622
0.8333 Intermediate Similarity NPC135730
0.8319 Intermediate Similarity NPC228739
0.8319 Intermediate Similarity NPC308744
0.8319 Intermediate Similarity NPC307651
0.8304 Intermediate Similarity NPC321852
0.8257 Intermediate Similarity NPC269457
0.8246 Intermediate Similarity NPC210092
0.8246 Intermediate Similarity NPC474095
0.8246 Intermediate Similarity NPC474685
0.8241 Intermediate Similarity NPC474365
0.8241 Intermediate Similarity NPC301943
0.823 Intermediate Similarity NPC128368
0.823 Intermediate Similarity NPC13784
0.8198 Intermediate Similarity NPC469636
0.8198 Intermediate Similarity NPC85493
0.8174 Intermediate Similarity NPC149691
0.8158 Intermediate Similarity NPC196075
0.8158 Intermediate Similarity NPC153053
0.8158 Intermediate Similarity NPC477411
0.8148 Intermediate Similarity NPC284477
0.8131 Intermediate Similarity NPC325497
0.8131 Intermediate Similarity NPC203925
0.8087 Intermediate Similarity NPC228936
0.8073 Intermediate Similarity NPC255676
0.8056 Intermediate Similarity NPC473325
0.8053 Intermediate Similarity NPC243355
0.8037 Intermediate Similarity NPC229242
0.8036 Intermediate Similarity NPC318327
0.8017 Intermediate Similarity NPC226093
0.8 Intermediate Similarity NPC237366
0.7982 Intermediate Similarity NPC212415
0.7982 Intermediate Similarity NPC158282
0.7963 Intermediate Similarity NPC228435
0.7961 Intermediate Similarity NPC173443
0.7951 Intermediate Similarity NPC295664
0.7946 Intermediate Similarity NPC470391
0.7944 Intermediate Similarity NPC270654
0.7917 Intermediate Similarity NPC144547
0.7917 Intermediate Similarity NPC50872
0.7899 Intermediate Similarity NPC204784
0.7876 Intermediate Similarity NPC474364
0.7843 Intermediate Similarity NPC318107
0.7833 Intermediate Similarity NPC988
0.7833 Intermediate Similarity NPC473243
0.7833 Intermediate Similarity NPC289432
0.783 Intermediate Similarity NPC261181
0.7826 Intermediate Similarity NPC66208
0.781 Intermediate Similarity NPC119631
0.7797 Intermediate Similarity NPC158157
0.7778 Intermediate Similarity NPC82712
0.7767 Intermediate Similarity NPC89377
0.7759 Intermediate Similarity NPC474176
0.7739 Intermediate Similarity NPC476003
0.7727 Intermediate Similarity NPC282895
0.7692 Intermediate Similarity NPC196673
0.7686 Intermediate Similarity NPC77000
0.7686 Intermediate Similarity NPC232958
0.7686 Intermediate Similarity NPC238861
0.7672 Intermediate Similarity NPC474314
0.7661 Intermediate Similarity NPC107846
0.7658 Intermediate Similarity NPC304873
0.7652 Intermediate Similarity NPC273837
0.7636 Intermediate Similarity NPC472318
0.7636 Intermediate Similarity NPC217621
0.7636 Intermediate Similarity NPC98911
0.7627 Intermediate Similarity NPC476357
0.7627 Intermediate Similarity NPC470764
0.7627 Intermediate Similarity NPC186933
0.7619 Intermediate Similarity NPC325709
0.7619 Intermediate Similarity NPC220893
0.7612 Intermediate Similarity NPC470842
0.7611 Intermediate Similarity NPC105899
0.7607 Intermediate Similarity NPC161611
0.76 Intermediate Similarity NPC275576
0.76 Intermediate Similarity NPC470765
0.76 Intermediate Similarity NPC476599
0.7586 Intermediate Similarity NPC291799
0.7583 Intermediate Similarity NPC45794
0.7581 Intermediate Similarity NPC51079
0.7581 Intermediate Similarity NPC85511
0.7573 Intermediate Similarity NPC58616
0.7573 Intermediate Similarity NPC294134
0.7547 Intermediate Similarity NPC240108
0.7547 Intermediate Similarity NPC213156
0.7547 Intermediate Similarity NPC62765
0.7542 Intermediate Similarity NPC474363
0.754 Intermediate Similarity NPC473220
0.754 Intermediate Similarity NPC470753
0.754 Intermediate Similarity NPC169913
0.7524 Intermediate Similarity NPC153308
0.7524 Intermediate Similarity NPC304760
0.7521 Intermediate Similarity NPC280789
0.752 Intermediate Similarity NPC184219
0.752 Intermediate Similarity NPC246166
0.75 Intermediate Similarity NPC190298
0.75 Intermediate Similarity NPC25458
0.75 Intermediate Similarity NPC472703
0.748 Intermediate Similarity NPC51448
0.748 Intermediate Similarity NPC115797
0.7479 Intermediate Similarity NPC221275
0.7479 Intermediate Similarity NPC474408
0.7478 Intermediate Similarity NPC211439
0.7477 Intermediate Similarity NPC103346
0.7459 Intermediate Similarity NPC137710
0.7455 Intermediate Similarity NPC253423
0.7453 Intermediate Similarity NPC9822
0.744 Intermediate Similarity NPC472704
0.7438 Intermediate Similarity NPC469574
0.7438 Intermediate Similarity NPC45104
0.7438 Intermediate Similarity NPC152812
0.7436 Intermediate Similarity NPC474057
0.7436 Intermediate Similarity NPC137315
0.7434 Intermediate Similarity NPC329556
0.7434 Intermediate Similarity NPC234305
0.7431 Intermediate Similarity NPC172925
0.7424 Intermediate Similarity NPC470844
0.7419 Intermediate Similarity NPC167323
0.7419 Intermediate Similarity NPC269923
0.7411 Intermediate Similarity NPC112552
0.7407 Intermediate Similarity NPC77273
0.7402 Intermediate Similarity NPC51292
0.7395 Intermediate Similarity NPC471721
0.7395 Intermediate Similarity NPC172525
0.7388 Intermediate Similarity NPC221104
0.7379 Intermediate Similarity NPC39600
0.7379 Intermediate Similarity NPC288903
0.7377 Intermediate Similarity NPC94298
0.7377 Intermediate Similarity NPC27633
0.7373 Intermediate Similarity NPC57879
0.7368 Intermediate Similarity NPC249067
0.7368 Intermediate Similarity NPC85977
0.7368 Intermediate Similarity NPC291454
0.7364 Intermediate Similarity NPC61944
0.7364 Intermediate Similarity NPC147561
0.736 Intermediate Similarity NPC67300
0.736 Intermediate Similarity NPC46634
0.7348 Intermediate Similarity NPC311339
0.7344 Intermediate Similarity NPC37512
0.7333 Intermediate Similarity NPC252004
0.7333 Intermediate Similarity NPC164526
0.7328 Intermediate Similarity NPC472656
0.7328 Intermediate Similarity NPC203732
0.7328 Intermediate Similarity NPC249811
0.7323 Intermediate Similarity NPC165556
0.7323 Intermediate Similarity NPC9180
0.7323 Intermediate Similarity NPC100402
0.7323 Intermediate Similarity NPC74612
0.7308 Intermediate Similarity NPC470278
0.7308 Intermediate Similarity NPC72915
0.7308 Intermediate Similarity NPC469519
0.7308 Intermediate Similarity NPC473271
0.7304 Intermediate Similarity NPC172483
0.7295 Intermediate Similarity NPC217423
0.7281 Intermediate Similarity NPC274443

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC167504 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
0.8654 High Similarity NPD1238 Approved
0.8545 High Similarity NPD2181 Clinical (unspecified phase)
0.8532 High Similarity NPD2182 Approved
0.8505 High Similarity NPD164 Approved
0.7982 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7843 Intermediate Similarity NPD9257 Approved
0.7843 Intermediate Similarity NPD9259 Approved
0.783 Intermediate Similarity NPD1202 Approved
0.7719 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7686 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.7638 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7627 Intermediate Similarity NPD5951 Approved
0.7547 Intermediate Similarity NPD9256 Approved
0.7547 Intermediate Similarity NPD9258 Approved
0.75 Intermediate Similarity NPD7008 Discontinued
0.7434 Intermediate Similarity NPD1929 Approved
0.7434 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7434 Intermediate Similarity NPD1930 Approved
0.7431 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.7377 Intermediate Similarity NPD9545 Approved
0.7368 Intermediate Similarity NPD1237 Approved
0.7364 Intermediate Similarity NPD1989 Approved
0.7333 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.728 Intermediate Similarity NPD518 Clinical (unspecified phase)
0.728 Intermediate Similarity NPD6287 Discontinued
0.7273 Intermediate Similarity NPD9260 Approved
0.7258 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7157 Intermediate Similarity NPD9490 Approved
0.7143 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1281 Approved
0.7132 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7132 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD1241 Discontinued
0.7103 Intermediate Similarity NPD1087 Approved
0.708 Intermediate Similarity NPD9495 Approved
0.7073 Intermediate Similarity NPD9493 Approved
0.7069 Intermediate Similarity NPD5909 Discontinued
0.7068 Intermediate Similarity NPD3373 Approved
0.7064 Intermediate Similarity NPD3672 Approved
0.7064 Intermediate Similarity NPD3673 Approved
0.7059 Intermediate Similarity NPD2067 Discontinued
0.7048 Intermediate Similarity NPD9491 Approved
0.7045 Intermediate Similarity NPD3764 Approved
0.7018 Intermediate Similarity NPD2066 Phase 3
0.7007 Intermediate Similarity NPD2346 Discontinued
0.7 Intermediate Similarity NPD1239 Approved
0.6977 Remote Similarity NPD1876 Approved
0.6977 Remote Similarity NPD1283 Approved
0.6977 Remote Similarity NPD2199 Approved
0.6977 Remote Similarity NPD2198 Approved
0.6953 Remote Similarity NPD3972 Approved
0.6953 Remote Similarity NPD6637 Approved
0.6944 Remote Similarity NPD650 Approved
0.6917 Remote Similarity NPD2313 Discontinued
0.6911 Remote Similarity NPD2629 Approved
0.6909 Remote Similarity NPD1089 Approved
0.6909 Remote Similarity NPD1086 Approved
0.6909 Remote Similarity NPD1090 Approved
0.6906 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6905 Remote Similarity NPD5691 Approved
0.6899 Remote Similarity NPD182 Clinical (unspecified phase)
0.6897 Remote Similarity NPD1932 Approved
0.6894 Remote Similarity NPD6832 Phase 2
0.6893 Remote Similarity NPD225 Approved
0.6893 Remote Similarity NPD227 Approved
0.6875 Remote Similarity NPD1563 Approved
0.686 Remote Similarity NPD4141 Clinical (unspecified phase)
0.685 Remote Similarity NPD17 Approved
0.6847 Remote Similarity NPD7609 Phase 3
0.6846 Remote Similarity NPD5667 Approved
0.6838 Remote Similarity NPD9261 Approved
0.6829 Remote Similarity NPD6010 Discontinued
0.6818 Remote Similarity NPD800 Approved
0.6815 Remote Similarity NPD2979 Phase 3
0.6797 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6794 Remote Similarity NPD553 Approved
0.6794 Remote Similarity NPD3266 Approved
0.6794 Remote Similarity NPD9567 Approved
0.6794 Remote Similarity NPD3267 Approved
0.6794 Remote Similarity NPD552 Approved
0.6789 Remote Similarity NPD1282 Approved
0.6788 Remote Similarity NPD2567 Approved
0.6788 Remote Similarity NPD2569 Approved
0.6786 Remote Similarity NPD7631 Approved
0.6786 Remote Similarity NPD1088 Approved
0.6783 Remote Similarity NPD5926 Approved
0.6777 Remote Similarity NPD1756 Approved
0.6777 Remote Similarity NPD1752 Approved
0.6777 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6772 Remote Similarity NPD1651 Approved
0.6763 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6761 Remote Similarity NPD643 Clinical (unspecified phase)
0.6761 Remote Similarity NPD7236 Approved
0.675 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6746 Remote Similarity NPD2347 Approved
0.6742 Remote Similarity NPD1019 Discontinued
0.6741 Remote Similarity NPD7713 Phase 3
0.6739 Remote Similarity NPD2799 Discontinued
0.6739 Remote Similarity NPD3748 Approved
0.6738 Remote Similarity NPD7003 Approved
0.6726 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6721 Remote Similarity NPD2201 Approved
0.6716 Remote Similarity NPD6039 Approved
0.6712 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6712 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6698 Remote Similarity NPD942 Approved
0.6698 Remote Similarity NPD226 Approved
0.6696 Remote Similarity NPD1564 Approved
0.6696 Remote Similarity NPD3495 Discontinued
0.6696 Remote Similarity NPD1566 Phase 3
0.6696 Remote Similarity NPD1565 Approved
0.6695 Remote Similarity NPD6647 Phase 2
0.6693 Remote Similarity NPD1894 Discontinued
0.6692 Remote Similarity NPD1608 Approved
0.6692 Remote Similarity NPD9717 Approved
0.6667 Remote Similarity NPD3134 Approved
0.6667 Remote Similarity NPD1693 Approved
0.6667 Remote Similarity NPD1203 Approved
0.6667 Remote Similarity NPD642 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1164 Approved
0.6667 Remote Similarity NPD9508 Approved
0.6644 Remote Similarity NPD7819 Suspended
0.6643 Remote Similarity NPD1471 Phase 3
0.6639 Remote Similarity NPD5235 Approved
0.6639 Remote Similarity NPD5236 Approved
0.6639 Remote Similarity NPD5240 Approved
0.6639 Remote Similarity NPD5239 Approved
0.6639 Remote Similarity NPD5237 Approved
0.6637 Remote Similarity NPD1508 Approved
0.6621 Remote Similarity NPD6273 Approved
0.662 Remote Similarity NPD4628 Phase 3
0.6617 Remote Similarity NPD2798 Approved
0.6613 Remote Similarity NPD5277 Phase 2
0.6613 Remote Similarity NPD7094 Approved
0.6613 Remote Similarity NPD6858 Approved
0.6612 Remote Similarity NPD9267 Approved
0.6612 Remote Similarity NPD1358 Approved
0.6612 Remote Similarity NPD9263 Approved
0.6612 Remote Similarity NPD9264 Approved
0.6599 Remote Similarity NPD3226 Approved
0.6596 Remote Similarity NPD6414 Clinical (unspecified phase)
0.6594 Remote Similarity NPD3528 Clinical (unspecified phase)
0.6589 Remote Similarity NPD5305 Approved
0.6589 Remote Similarity NPD5306 Approved
0.6589 Remote Similarity NPD4626 Approved
0.6587 Remote Similarity NPD4198 Discontinued
0.6583 Remote Similarity NPD9697 Approved
0.6575 Remote Similarity NPD920 Approved
0.6571 Remote Similarity NPD4476 Approved
0.6571 Remote Similarity NPD1551 Phase 2
0.6571 Remote Similarity NPD2438 Suspended
0.6571 Remote Similarity NPD2935 Discontinued
0.6571 Remote Similarity NPD2531 Phase 2
0.6571 Remote Similarity NPD4477 Approved
0.6569 Remote Similarity NPD3140 Approved
0.6569 Remote Similarity NPD4307 Phase 2
0.6569 Remote Similarity NPD3142 Approved
0.6565 Remote Similarity NPD4878 Approved
0.6557 Remote Similarity NPD2329 Discontinued
0.6557 Remote Similarity NPD74 Approved
0.6557 Remote Similarity NPD9266 Approved
0.6544 Remote Similarity NPD3268 Approved
0.6541 Remote Similarity NPD2797 Approved
0.6538 Remote Similarity NPD4106 Approved
0.6538 Remote Similarity NPD4135 Approved
0.6538 Remote Similarity NPD4136 Approved
0.6535 Remote Similarity NPD405 Clinical (unspecified phase)
0.6531 Remote Similarity NPD7239 Suspended
0.6525 Remote Similarity NPD7611 Approved
0.6522 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6522 Remote Similarity NPD1933 Approved
0.6512 Remote Similarity NPD4196 Clinical (unspecified phase)
0.651 Remote Similarity NPD5889 Approved
0.651 Remote Similarity NPD5890 Approved
0.651 Remote Similarity NPD7411 Suspended
0.6508 Remote Similarity NPD4766 Approved
0.6504 Remote Similarity NPD4234 Approved
0.6504 Remote Similarity NPD4233 Approved
0.6503 Remote Similarity NPD3750 Approved
0.65 Remote Similarity NPD3047 Approved
0.65 Remote Similarity NPD3046 Approved
0.65 Remote Similarity NPD3048 Approved
0.6493 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6493 Remote Similarity NPD6085 Phase 2
0.6489 Remote Similarity NPD4806 Approved
0.6489 Remote Similarity NPD1201 Approved
0.6489 Remote Similarity NPD4807 Approved
0.6486 Remote Similarity NPD4793 Discontinued
0.648 Remote Similarity NPD2607 Approved
0.6479 Remote Similarity NPD970 Clinical (unspecified phase)
0.6475 Remote Similarity NPD1654 Clinical (unspecified phase)
0.6466 Remote Similarity NPD1843 Approved
0.6462 Remote Similarity NPD2345 Approved
0.6458 Remote Similarity NPD3887 Approved
0.6458 Remote Similarity NPD3295 Clinical (unspecified phase)
0.6444 Remote Similarity NPD9494 Approved
0.6441 Remote Similarity NPD7798 Approved
0.6434 Remote Similarity NPD1243 Approved
0.6422 Remote Similarity NPD3971 Phase 1
0.6418 Remote Similarity NPD1470 Approved

Structure

External Identifiers

PubChem CID   191120
ChEMBL   CHEMBL3397161
ZINC  

Physicochemical Properties

Molecular Weight:  176.05
ALogP:  -0.0163
MLogP:  2.23
XLogP:  2.053
# Rotatable Bonds:  1
Polar Surface Area:  43.37
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  13

Download Data

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Structure MOL file  
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Biological Activities  
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