Natural Product: NPC49542

Natural Product ID:  NPC49542
Common Name:   Abacopterin H
IUPAC Name:  
Synonyms:   Abacopterin H
Molecular Formula:   C25H30O10
Standard InCHIKey:  ZVRUQULOIBIROB-RTUURROFSA-N
Standard InCHI:  InChI=1S/C25H30O10/c1-11-19(27)14(10-30-2)23-18-16(33-24-21(29)20(28)17(9-26)34-25(24)35-23)8-15(32-22(11)18)12-4-6-13(31-3)7-5-12/h4-7,15-17,20-21,24-29H,8-10H2,1-3H3/t15-,16+,17+,20+,21-,24+,25-/m0/s1
Canonical SMILES:  COCc1c(O)c(C)c2c3c1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]3C[C@H](O2)c1ccc(cc1)OC)O)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
NPO16914 Abacopteris penangiana NA NA NA Aerial parts Jiangxi Province, China 2004-JUN PMID[17922550]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 1.03 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 NPC49542 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
1.0 High Similarity NPC230718
1.0 High Similarity NPC139976
1.0 High Similarity NPC5253
1.0 High Similarity NPC128337
1.0 High Similarity NPC84207
0.971 High Similarity NPC74320
0.971 High Similarity NPC107120
0.9708 High Similarity NPC177597
0.9701 High Similarity NPC87777
0.9701 High Similarity NPC262328
0.9565 High Similarity NPC225445
0.9493 High Similarity NPC116922
0.9281 High Similarity NPC472353
0.9209 High Similarity NPC108674
0.9209 High Similarity NPC210192
0.9155 High Similarity NPC125755
0.9149 High Similarity NPC469313
0.9149 High Similarity NPC76176
0.9149 High Similarity NPC138227
0.9149 High Similarity NPC168579
0.9124 High Similarity NPC79957
0.9124 High Similarity NPC238243
0.9111 High Similarity NPC103799
0.9091 High Similarity NPC15538
0.9091 High Similarity NPC473480
0.9085 High Similarity NPC277867
0.9085 High Similarity NPC161700
0.9085 High Similarity NPC226722
0.9078 High Similarity NPC37793
0.9058 High Similarity NPC138350
0.9058 High Similarity NPC197723
0.9058 High Similarity NPC40664
0.9058 High Similarity NPC165482
0.9058 High Similarity NPC3293
0.9051 High Similarity NPC130496
0.9051 High Similarity NPC188555
0.9021 High Similarity NPC248053
0.9021 High Similarity NPC155564
0.9021 High Similarity NPC102280
0.8993 High Similarity NPC134260
0.8978 High Similarity NPC115022
0.8978 High Similarity NPC215037
0.8978 High Similarity NPC294166
0.8973 High Similarity NPC259707
0.8951 High Similarity NPC475096
0.8936 High Similarity NPC5155
0.8929 High Similarity NPC475836
0.8905 High Similarity NPC85799
0.8905 High Similarity NPC26080
0.8905 High Similarity NPC303422
0.8905 High Similarity NPC165686
0.8897 High Similarity NPC280945
0.8889 High Similarity NPC190714
0.8889 High Similarity NPC87224
0.8889 High Similarity NPC274717
0.8889 High Similarity NPC222572
0.8889 High Similarity NPC99515
0.8881 High Similarity NPC276212
0.8873 High Similarity NPC475084
0.8873 High Similarity NPC189115
0.8844 High Similarity NPC473621
0.8841 High Similarity NPC92805
0.8832 High Similarity NPC121376
0.8832 High Similarity NPC475067
0.8828 High Similarity NPC87950
0.8828 High Similarity NPC471764
0.8828 High Similarity NPC227902
0.8811 High Similarity NPC473044
0.8806 High Similarity NPC167571
0.8806 High Similarity NPC278552
0.8806 High Similarity NPC207179
0.8806 High Similarity NPC285040
0.8806 High Similarity NPC102540
0.8806 High Similarity NPC103420
0.8806 High Similarity NPC188022
0.8806 High Similarity NPC17809
0.8803 High Similarity NPC273932
0.8803 High Similarity NPC257095
0.8803 High Similarity NPC469661
0.8803 High Similarity NPC89686
0.8803 High Similarity NPC100482
0.8803 High Similarity NPC277331
0.8786 High Similarity NPC262585
0.8786 High Similarity NPC20829
0.8786 High Similarity NPC18189
0.8784 High Similarity NPC59692
0.8784 High Similarity NPC21902
0.8777 High Similarity NPC124085
0.8777 High Similarity NPC117048
0.8776 High Similarity NPC472710
0.8776 High Similarity NPC472709
0.8767 High Similarity NPC270751
0.8767 High Similarity NPC175976
0.875 High Similarity NPC25292
0.875 High Similarity NPC473045
0.8741 High Similarity NPC469559
0.8731 High Similarity NPC246648
0.8731 High Similarity NPC106914
0.8731 High Similarity NPC134195
0.8731 High Similarity NPC197351
0.8731 High Similarity NPC86502
0.8723 High Similarity NPC124149
0.8716 High Similarity NPC471403
0.8705 High Similarity NPC85435
0.869 High Similarity NPC85624
0.8686 High Similarity NPC218003
0.8681 High Similarity NPC252169
0.8676 High Similarity NPC149796
0.8662 High Similarity NPC212770
0.8662 High Similarity NPC98777
0.8658 High Similarity NPC53587
0.8658 High Similarity NPC44192
0.8658 High Similarity NPC322899
0.8658 High Similarity NPC226108
0.8658 High Similarity NPC272552
0.8658 High Similarity NPC176186
0.8658 High Similarity NPC469944
0.8658 High Similarity NPC46283
0.8658 High Similarity NPC134911
0.8658 High Similarity NPC169404
0.8657 High Similarity NPC76465
0.8657 High Similarity NPC38761
0.8652 High Similarity NPC166180
0.8652 High Similarity NPC242028
0.8652 High Similarity NPC3049
0.8652 High Similarity NPC470802
0.8652 High Similarity NPC203230
0.8649 High Similarity NPC107197
0.8639 High Similarity NPC169510
0.8623 High Similarity NPC262606
0.8623 High Similarity NPC474491
0.8621 High Similarity NPC475492
0.8613 High Similarity NPC53986
0.8613 High Similarity NPC38664
0.8601 High Similarity NPC106944
0.86 High Similarity NPC306267
0.86 High Similarity NPC78809
0.86 High Similarity NPC150442
0.86 High Similarity NPC20050
0.8592 High Similarity NPC65530
0.8592 High Similarity NPC59324
0.8592 High Similarity NPC211549
0.8592 High Similarity NPC474687
0.8582 High Similarity NPC61946
0.8582 High Similarity NPC36016
0.8582 High Similarity NPC100099
0.8582 High Similarity NPC473413
0.8582 High Similarity NPC476142
0.8582 High Similarity NPC137580
0.8571 High Similarity NPC275284
0.8571 High Similarity NPC213074
0.8571 High Similarity NPC31325
0.8571 High Similarity NPC15956
0.8571 High Similarity NPC224674
0.8571 High Similarity NPC193473
0.8571 High Similarity NPC39657
0.8571 High Similarity NPC114505
0.8571 High Similarity NPC296377
0.8562 High Similarity NPC185231
0.8562 High Similarity NPC43508
0.8562 High Similarity NPC476301
0.8561 High Similarity NPC293203
0.8561 High Similarity NPC118683
0.8561 High Similarity NPC12875
0.8561 High Similarity NPC17343
0.8561 High Similarity NPC280653
0.8561 High Similarity NPC207892
0.8561 High Similarity NPC164804
0.8561 High Similarity NPC300875
0.8561 High Similarity NPC164574
0.8561 High Similarity NPC150011
0.8561 High Similarity NPC211413
0.8561 High Similarity NPC118114
0.8561 High Similarity NPC129106
0.8561 High Similarity NPC228369
0.8561 High Similarity NPC196765
0.8561 High Similarity NPC244888
0.8561 High Similarity NPC268917
0.8561 High Similarity NPC206224
0.8561 High Similarity NPC236014
0.8561 High Similarity NPC68205
0.8561 High Similarity NPC129784
0.8561 High Similarity NPC162801
0.8561 High Similarity NPC476166
0.8553 High Similarity NPC206378
0.8552 High Similarity NPC81638
0.8551 High Similarity NPC93962
0.8551 High Similarity NPC134360
0.8533 High Similarity NPC302610
0.8533 High Similarity NPC233467
0.8531 High Similarity NPC292487
0.8523 High Similarity NPC145979
0.8523 High Similarity NPC469706
0.8523 High Similarity NPC469707
0.8523 High Similarity NPC182368
0.8523 High Similarity NPC225815
0.8523 High Similarity NPC185955
0.8523 High Similarity NPC260781
0.8523 High Similarity NPC9933
0.8523 High Similarity NPC214326

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC49542 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
0.8507 High Similarity NPD1091 Approved
0.8489 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.8369 Intermediate Similarity NPD1613 Approved
0.8369 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.8345 Intermediate Similarity NPD4908 Phase 1
0.8258 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.825 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.8102 Intermediate Similarity NPD1610 Phase 2
0.8085 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.8074 Intermediate Similarity NPD1548 Phase 1
0.8065 Intermediate Similarity NPD8455 Phase 2
0.8028 Intermediate Similarity NPD3027 Phase 3
0.8014 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7975 Intermediate Similarity NPD7074 Phase 3
0.7974 Intermediate Similarity NPD1653 Approved
0.7931 Intermediate Similarity NPD5124 Phase 1
0.7931 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7919 Intermediate Similarity NPD6674 Discontinued
0.7914 Intermediate Similarity NPD7054 Approved
0.7881 Intermediate Similarity NPD5058 Phase 3
0.7879 Intermediate Similarity NPD6559 Discontinued
0.7871 Intermediate Similarity NPD4380 Phase 2
0.7866 Intermediate Similarity NPD7472 Approved
0.7818 Intermediate Similarity NPD6797 Phase 2
0.7785 Intermediate Similarity NPD7266 Discontinued
0.7778 Intermediate Similarity NPD4625 Phase 3
0.7771 Intermediate Similarity NPD7251 Discontinued
0.7744 Intermediate Similarity NPD7228 Approved
0.7725 Intermediate Similarity NPD7808 Phase 3
0.7703 Intermediate Similarity NPD4538 Approved
0.7703 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7703 Intermediate Similarity NPD4536 Approved
0.7688 Intermediate Similarity NPD7075 Discontinued
0.7682 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7682 Intermediate Similarity NPD1652 Phase 2
0.7639 Intermediate Similarity NPD2861 Phase 2
0.7636 Intermediate Similarity NPD3818 Discontinued
0.761 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7603 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7603 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7597 Intermediate Similarity NPD7213 Phase 3
0.7597 Intermediate Similarity NPD7212 Phase 2
0.7584 Intermediate Similarity NPD7097 Phase 1
0.7552 Intermediate Similarity NPD8651 Approved
0.7547 Intermediate Similarity NPD37 Approved
0.7547 Intermediate Similarity NPD6801 Discontinued
0.7533 Intermediate Similarity NPD5960 Phase 3
0.7533 Intermediate Similarity NPD5588 Approved
0.7531 Intermediate Similarity NPD6234 Discontinued
0.7516 Intermediate Similarity NPD4967 Phase 2
0.7516 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7516 Intermediate Similarity NPD4966 Approved
0.7516 Intermediate Similarity NPD4965 Approved
0.7515 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7515 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7515 Intermediate Similarity NPD6166 Phase 2
0.7515 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD4060 Phase 1
0.75 Intermediate Similarity NPD7843 Approved
0.7484 Intermediate Similarity NPD7411 Suspended
0.7484 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD4749 Approved
0.7465 Intermediate Similarity NPD422 Phase 1
0.7463 Intermediate Similarity NPD2684 Approved
0.7453 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7439 Intermediate Similarity NPD7199 Phase 2
0.7438 Intermediate Similarity NPD1934 Approved
0.7436 Intermediate Similarity NPD7447 Phase 1
0.7436 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7434 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7434 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7388 Intermediate Similarity NPD290 Approved
0.7386 Intermediate Similarity NPD1549 Phase 2
0.7365 Intermediate Similarity NPD6798 Discontinued
0.7353 Intermediate Similarity NPD7240 Approved
0.7342 Intermediate Similarity NPD5403 Approved
0.7338 Intermediate Similarity NPD7157 Approved
0.7325 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7324 Intermediate Similarity NPD5126 Approved
0.7324 Intermediate Similarity NPD5125 Phase 3
0.7294 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7278 Intermediate Similarity NPD5844 Phase 1
0.7273 Intermediate Similarity NPD2424 Discontinued
0.7267 Intermediate Similarity NPD8312 Approved
0.7267 Intermediate Similarity NPD8313 Approved
0.7246 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD4978 Clinical (unspecified phase)
0.7229 Intermediate Similarity NPD6959 Discontinued
0.7215 Intermediate Similarity NPD5401 Approved
0.7203 Intermediate Similarity NPD6516 Phase 2
0.7203 Intermediate Similarity NPD5846 Approved
0.72 Intermediate Similarity NPD6233 Phase 2
0.7195 Intermediate Similarity NPD7768 Phase 2
0.719 Intermediate Similarity NPD7033 Discontinued
0.7186 Intermediate Similarity NPD3787 Discontinued
0.7179 Intermediate Similarity NPD4535 Phase 3
0.7179 Intermediate Similarity NPD3750 Approved
0.7178 Intermediate Similarity NPD7819 Suspended
0.7162 Intermediate Similarity NPD3018 Phase 2
0.7152 Intermediate Similarity NPD6799 Approved
0.7134 Intermediate Similarity NPD5402 Approved
0.7123 Intermediate Similarity NPD3685 Discontinued
0.7115 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD6355 Discontinued
0.7101 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD6671 Approved
0.7079 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7078 Intermediate Similarity NPD4108 Discontinued
0.7073 Intermediate Similarity NPD2801 Approved
0.707 Intermediate Similarity NPD4628 Phase 3
0.7066 Intermediate Similarity NPD5494 Approved
0.7059 Intermediate Similarity NPD968 Approved
0.7048 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7043 Intermediate Similarity NPD7584 Approved
0.7032 Intermediate Similarity NPD2796 Approved
0.703 Intermediate Similarity NPD3817 Phase 2
0.7018 Intermediate Similarity NPD3751 Discontinued
0.7015 Intermediate Similarity NPD940 Approved
0.7015 Intermediate Similarity NPD846 Approved
0.7007 Intermediate Similarity NPD2982 Phase 2
0.7007 Intermediate Similarity NPD2983 Phase 2
0.7007 Intermediate Similarity NPD6583 Phase 3
0.7007 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7007 Intermediate Similarity NPD6582 Phase 2
0.7005 Intermediate Similarity NPD7585 Approved
0.7 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5535 Approved
0.6994 Remote Similarity NPD6599 Discontinued
0.6993 Remote Similarity NPD4340 Discontinued
0.6987 Remote Similarity NPD5762 Approved
0.6987 Remote Similarity NPD5763 Approved
0.6986 Remote Similarity NPD3705 Approved
0.697 Remote Similarity NPD1465 Phase 2
0.6968 Remote Similarity NPD1510 Phase 2
0.6962 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6962 Remote Similarity NPD7466 Approved
0.6962 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6959 Remote Similarity NPD3225 Approved
0.6952 Remote Similarity NPD7583 Approved
0.6951 Remote Similarity NPD6072 Discontinued
0.694 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6939 Remote Similarity NPD2981 Phase 2
0.6937 Remote Similarity NPD1511 Approved
0.6933 Remote Similarity NPD8158 Clinical (unspecified phase)
0.6928 Remote Similarity NPD1240 Approved
0.6923 Remote Similarity NPD6100 Approved
0.6923 Remote Similarity NPD6099 Approved
0.6913 Remote Similarity NPD2797 Approved
0.691 Remote Similarity NPD6843 Phase 3
0.691 Remote Similarity NPD6841 Approved
0.691 Remote Similarity NPD6842 Approved
0.6909 Remote Similarity NPD4433 Discontinued
0.6899 Remote Similarity NPD5061 Approved
0.6899 Remote Similarity NPD5062 Approved
0.6897 Remote Similarity NPD1357 Approved
0.6893 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6886 Remote Similarity NPD3882 Suspended
0.6883 Remote Similarity NPD5735 Approved
0.6882 Remote Similarity NPD7680 Approved
0.6882 Remote Similarity NPD6232 Discontinued
0.6879 Remote Similarity NPD6004 Phase 3
0.6879 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6879 Remote Similarity NPD6002 Phase 3
0.6879 Remote Similarity NPD6005 Phase 3
0.6879 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6875 Remote Similarity NPD6667 Approved
0.6875 Remote Similarity NPD6666 Approved
0.6867 Remote Similarity NPD6584 Phase 3
0.6867 Remote Similarity NPD3690 Phase 2
0.6867 Remote Similarity NPD3691 Phase 2
0.6863 Remote Similarity NPD4062 Phase 3
0.6859 Remote Similarity NPD3748 Approved
0.6855 Remote Similarity NPD3892 Phase 2
0.6852 Remote Similarity NPD1512 Approved
0.6842 Remote Similarity NPD7095 Approved
0.6839 Remote Similarity NPD1607 Approved
0.6832 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6829 Remote Similarity NPD7458 Discontinued
0.6818 Remote Similarity NPD5837 Clinical (unspecified phase)
0.6815 Remote Similarity NPD4477 Approved
0.6815 Remote Similarity NPD1551 Phase 2
0.6815 Remote Similarity NPD4476 Approved
0.6815 Remote Similarity NPD2935 Discontinued
0.6813 Remote Similarity NPD2677 Approved
0.6811 Remote Similarity NPD6782 Approved
0.6811 Remote Similarity NPD6779 Approved
0.6811 Remote Similarity NPD6781 Approved
0.6811 Remote Similarity NPD6777 Approved
0.6811 Remote Similarity NPD6776 Approved
0.6811 Remote Similarity NPD6778 Approved
0.6811 Remote Similarity NPD6780 Approved
0.681 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6806 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6806 Remote Similarity NPD7783 Phase 2
0.6803 Remote Similarity NPD3496 Discontinued
0.6797 Remote Similarity NPD3268 Approved
0.6795 Remote Similarity NPD2200 Suspended
0.679 Remote Similarity NPD3536 Discontinued

Structure

External Identifiers

PubChem CID   23657445
ChEMBL   CHEMBL264367
ZINC  

Physicochemical Properties

Molecular Weight:  490.18
ALogP:  -2.3542
MLogP:  3.11
XLogP:  0.551
# Rotatable Bonds:  12
Polar Surface Area:  136.3
# H-Bond Aceptor:  6
# H-Bond Donor:  4
# Rings:  5
# Heavy Atoms:  35

Download Data

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