Natural Product: NPC94425

Natural Product ID:  NPC94425
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C38H50O5
Standard InCHIKey:  NFHISNLIWYMKGS-IXGDZJQGSA-N
Standard InCHI:  InChI=1S/C38H50O5/c1-25(2)14-13-21-36(9)30(18-17-26(3)4)24-37(22-19-27(5)6)34(41)38(43-35(37)42,23-20-28(7)8)33(40)31(36)32(39)29-15-11-10-12-16-29/h10-12,14-17,19-20,30-31H,13,18,21-24H2,1-9H3/t30-,31+,36+,37+,38-/m0/s1
Canonical SMILES:  CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)O[C@@](C(=O)[C@H]1C(=O)c1ccccc1)(C2=O)CC=C(C)C)C
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
NPO19915 Hypericum henryi Species Hypericaceae Eukaryota Aerial parts Yunnan, China PMID[25871261]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000 nM 26317881
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 40000 nM 19807106
NPT204 Individual Protein Acetylcholinesterase Homo sapiens Inhibition = -100 % 10.6019/CHEMBL1201861
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000 nM 12398531
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 10346948
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM 24087924

  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 NPC94425 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
0.916 High Similarity NPC48992
0.8017 Intermediate Similarity NPC61651
0.8017 Intermediate Similarity NPC268930
0.7937 Intermediate Similarity NPC472693
0.7937 Intermediate Similarity NPC472694
0.7907 Intermediate Similarity NPC471832
0.7851 Intermediate Similarity NPC260886
0.7846 Intermediate Similarity NPC472682
0.7846 Intermediate Similarity NPC472692
0.7833 Intermediate Similarity NPC130591
0.7833 Intermediate Similarity NPC234637
0.7823 Intermediate Similarity NPC476225
0.7752 Intermediate Similarity NPC316553
0.775 Intermediate Similarity NPC471481
0.7717 Intermediate Similarity NPC8990
0.7717 Intermediate Similarity NPC328107
0.7706 Intermediate Similarity NPC84288
0.7686 Intermediate Similarity NPC294458
0.768 Intermediate Similarity NPC473243
0.7667 Intermediate Similarity NPC218855
0.7667 Intermediate Similarity NPC280789
0.7656 Intermediate Similarity NPC477369
0.7634 Intermediate Similarity NPC42234
0.763 Intermediate Similarity NPC86772
0.7597 Intermediate Similarity NPC294050
0.7597 Intermediate Similarity NPC476599
0.7597 Intermediate Similarity NPC328997
0.7578 Intermediate Similarity NPC325740
0.7576 Intermediate Similarity NPC471334
0.7574 Intermediate Similarity NPC272523
0.7574 Intermediate Similarity NPC325805
0.7544 Intermediate Similarity NPC145052
0.7538 Intermediate Similarity NPC146239
0.752 Intermediate Similarity NPC472698
0.752 Intermediate Similarity NPC472697
0.7519 Intermediate Similarity NPC477360
0.75 Intermediate Similarity NPC122504
0.75 Intermediate Similarity NPC474112
0.75 Intermediate Similarity NPC3450
0.7481 Intermediate Similarity NPC79699
0.7481 Intermediate Similarity NPC475262
0.7481 Intermediate Similarity NPC270364
0.7481 Intermediate Similarity NPC268607
0.7481 Intermediate Similarity NPC265459
0.7481 Intermediate Similarity NPC290833
0.7464 Intermediate Similarity NPC473497
0.746 Intermediate Similarity NPC202015
0.7459 Intermediate Similarity NPC477476
0.7459 Intermediate Similarity NPC93287
0.7459 Intermediate Similarity NPC477475
0.7442 Intermediate Similarity NPC472704
0.7442 Intermediate Similarity NPC318067
0.7426 Intermediate Similarity NPC285221
0.7426 Intermediate Similarity NPC477358
0.7426 Intermediate Similarity NPC194769
0.7417 Intermediate Similarity NPC469636
0.7414 Intermediate Similarity NPC473325
0.7407 Intermediate Similarity NPC477368
0.7407 Intermediate Similarity NPC472250
0.7402 Intermediate Similarity NPC475827
0.7402 Intermediate Similarity NPC475804
0.7402 Intermediate Similarity NPC474222
0.7402 Intermediate Similarity NPC474223
0.7398 Intermediate Similarity NPC307651
0.7398 Intermediate Similarity NPC471721
0.7398 Intermediate Similarity NPC241851
0.7395 Intermediate Similarity NPC329705
0.7395 Intermediate Similarity NPC474111
0.7391 Intermediate Similarity NPC251294
0.7385 Intermediate Similarity NPC478108
0.7372 Intermediate Similarity NPC184109
0.7368 Intermediate Similarity NPC475452
0.7368 Intermediate Similarity NPC272946
0.7368 Intermediate Similarity NPC475671
0.7364 Intermediate Similarity NPC472703
0.7364 Intermediate Similarity NPC474159
0.7364 Intermediate Similarity NPC474254
0.7357 Intermediate Similarity NPC82467
0.7357 Intermediate Similarity NPC477096
0.7357 Intermediate Similarity NPC477094
0.7357 Intermediate Similarity NPC45307
0.7353 Intermediate Similarity NPC232888
0.7353 Intermediate Similarity NPC477367
0.7353 Intermediate Similarity NPC472247
0.735 Intermediate Similarity NPC475978
0.735 Intermediate Similarity NPC474820
0.7348 Intermediate Similarity NPC477370
0.7344 Intermediate Similarity NPC476234
0.7343 Intermediate Similarity NPC473403
0.7338 Intermediate Similarity NPC475413
0.7338 Intermediate Similarity NPC474303
0.7333 Intermediate Similarity NPC477364
0.7333 Intermediate Similarity NPC144257
0.7328 Intermediate Similarity NPC54647
0.7328 Intermediate Similarity NPC477363
0.7328 Intermediate Similarity NPC477366
0.7324 Intermediate Similarity NPC170668
0.7323 Intermediate Similarity NPC204784
0.7319 Intermediate Similarity NPC276652
0.7317 Intermediate Similarity NPC469547
0.7308 Intermediate Similarity NPC477362
0.7308 Intermediate Similarity NPC85511
0.7305 Intermediate Similarity NPC471912
0.7305 Intermediate Similarity NPC80895
0.7293 Intermediate Similarity NPC37968
0.7288 Intermediate Similarity NPC471829
0.7288 Intermediate Similarity NPC472691
0.7288 Intermediate Similarity NPC329556
0.7288 Intermediate Similarity NPC474866
0.7288 Intermediate Similarity NPC475939
0.7287 Intermediate Similarity NPC269923
0.7287 Intermediate Similarity NPC167323
0.728 Intermediate Similarity NPC149691
0.7279 Intermediate Similarity NPC477359
0.7273 Intermediate Similarity NPC470648
0.7273 Intermediate Similarity NPC477365
0.7273 Intermediate Similarity NPC477357
0.7273 Intermediate Similarity NPC469511
0.7266 Intermediate Similarity NPC475660
0.7265 Intermediate Similarity NPC94487
0.7259 Intermediate Similarity NPC469499
0.7258 Intermediate Similarity NPC326664
0.7254 Intermediate Similarity NPC277053
0.7254 Intermediate Similarity NPC471107
0.7254 Intermediate Similarity NPC471100
0.7254 Intermediate Similarity NPC301946
0.725 Intermediate Similarity NPC244933
0.725 Intermediate Similarity NPC85560
0.725 Intermediate Similarity NPC100767
0.7248 Intermediate Similarity NPC290329
0.7248 Intermediate Similarity NPC472686
0.7241 Intermediate Similarity NPC271475
0.7236 Intermediate Similarity NPC270699
0.7236 Intermediate Similarity NPC82899
0.7236 Intermediate Similarity NPC292834
0.7234 Intermediate Similarity NPC153214
0.7227 Intermediate Similarity NPC329282
0.7222 Intermediate Similarity NPC190298
0.7218 Intermediate Similarity NPC51448
0.7218 Intermediate Similarity NPC472707
0.7218 Intermediate Similarity NPC472678
0.7218 Intermediate Similarity NPC115797
0.7214 Intermediate Similarity NPC187566
0.7214 Intermediate Similarity NPC473654
0.7211 Intermediate Similarity NPC21410
0.7211 Intermediate Similarity NPC473670
0.7209 Intermediate Similarity NPC50872
0.7203 Intermediate Similarity NPC475552
0.7203 Intermediate Similarity NPC477095
0.72 Intermediate Similarity NPC215419
0.72 Intermediate Similarity NPC469509
0.7197 Intermediate Similarity NPC121272
0.719 Intermediate Similarity NPC472695
0.719 Intermediate Similarity NPC472683
0.719 Intermediate Similarity NPC472701
0.719 Intermediate Similarity NPC472696
0.7188 Intermediate Similarity NPC472708
0.7179 Intermediate Similarity NPC325497
0.7176 Intermediate Similarity NPC472681
0.7172 Intermediate Similarity NPC254558
0.7168 Intermediate Similarity NPC110704
0.7162 Intermediate Similarity NPC217091
0.7155 Intermediate Similarity NPC240042
0.7154 Intermediate Similarity NPC137315
0.7154 Intermediate Similarity NPC1082
0.7154 Intermediate Similarity NPC305912
0.7153 Intermediate Similarity NPC153617
0.7153 Intermediate Similarity NPC205389
0.7143 Intermediate Similarity NPC473423
0.7143 Intermediate Similarity NPC62138
0.7143 Intermediate Similarity NPC216387
0.7143 Intermediate Similarity NPC474365
0.7143 Intermediate Similarity NPC301943
0.7143 Intermediate Similarity NPC472706
0.7143 Intermediate Similarity NPC51292
0.7132 Intermediate Similarity NPC209851
0.7132 Intermediate Similarity NPC472680
0.7132 Intermediate Similarity NPC472394
0.7132 Intermediate Similarity NPC472679
0.7131 Intermediate Similarity NPC192577
0.7131 Intermediate Similarity NPC83628
0.7131 Intermediate Similarity NPC265407
0.7123 Intermediate Similarity NPC51602
0.7119 Intermediate Similarity NPC112552
0.7114 Intermediate Similarity NPC472393
0.7111 Intermediate Similarity NPC25736
0.7111 Intermediate Similarity NPC475508
0.7107 Intermediate Similarity NPC37622
0.7107 Intermediate Similarity NPC472700
0.7107 Intermediate Similarity NPC472699
0.7107 Intermediate Similarity NPC30594
0.7087 Intermediate Similarity NPC469843
0.7083 Intermediate Similarity NPC19136
0.7073 Intermediate Similarity NPC196246
0.7073 Intermediate Similarity NPC214067
0.7073 Intermediate Similarity NPC93084
0.7073 Intermediate Similarity NPC251854
0.7071 Intermediate Similarity NPC118366
0.7063 Intermediate Similarity NPC470764
0.7059 Intermediate Similarity NPC470278

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC94425 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
0.7388 Intermediate Similarity NPD7961 Discontinued
0.7295 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD1930 Approved
0.7288 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD1929 Approved
0.7206 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7179 Intermediate Similarity NPD2066 Phase 3
0.7077 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD2067 Discontinued
0.7063 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD1932 Approved
0.704 Intermediate Similarity NPD6858 Approved
0.704 Intermediate Similarity NPD7094 Approved
0.7 Intermediate Similarity NPD6647 Phase 2
0.6992 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6992 Remote Similarity NPD2329 Discontinued
0.6992 Remote Similarity NPD2182 Approved
0.6983 Remote Similarity NPD1693 Approved
0.6964 Remote Similarity NPD1087 Approved
0.6957 Remote Similarity NPD1088 Approved
0.6935 Remote Similarity NPD1317 Discontinued
0.693 Remote Similarity NPD3673 Approved
0.693 Remote Similarity NPD3672 Approved
0.681 Remote Similarity NPD7631 Approved
0.6803 Remote Similarity NPD164 Approved
0.6783 Remote Similarity NPD1089 Approved
0.6783 Remote Similarity NPD1086 Approved
0.6783 Remote Similarity NPD1090 Approved
0.6781 Remote Similarity NPD7236 Approved
0.678 Remote Similarity NPD1989 Approved
0.6769 Remote Similarity NPD7610 Discontinued
0.6767 Remote Similarity NPD6287 Discontinued
0.6746 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6742 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6724 Remote Similarity NPD7609 Phase 3
0.6723 Remote Similarity NPD3495 Discontinued
0.6719 Remote Similarity NPD2652 Approved
0.6719 Remote Similarity NPD2650 Approved
0.6696 Remote Similarity NPD800 Approved
0.6696 Remote Similarity NPD5347 Phase 2
0.6696 Remote Similarity NPD5346 Phase 2
0.6693 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5909 Discontinued
0.6667 Remote Similarity NPD2629 Approved
0.6667 Remote Similarity NPD1471 Phase 3
0.6667 Remote Similarity NPD5951 Approved
0.6619 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6612 Remote Similarity NPD7798 Approved
0.661 Remote Similarity NPD1202 Approved
0.6606 Remote Similarity NPD227 Approved
0.6606 Remote Similarity NPD225 Approved
0.6593 Remote Similarity NPD6637 Approved
0.6591 Remote Similarity NPD7009 Phase 2
0.6579 Remote Similarity NPD9259 Approved
0.6579 Remote Similarity NPD9257 Approved
0.656 Remote Similarity NPD6685 Approved
0.6556 Remote Similarity NPD7239 Suspended
0.6545 Remote Similarity NPD9490 Approved
0.6538 Remote Similarity NPD4766 Approved
0.6538 Remote Similarity NPD1246 Approved
0.6535 Remote Similarity NPD4233 Approved
0.6535 Remote Similarity NPD4234 Approved
0.6525 Remote Similarity NPD1508 Approved
0.6522 Remote Similarity NPD4793 Discontinued
0.6475 Remote Similarity NPD1238 Approved
0.6471 Remote Similarity NPD1563 Approved
0.646 Remote Similarity NPD9491 Approved
0.6429 Remote Similarity NPD942 Approved
0.6429 Remote Similarity NPD226 Approved
0.6418 Remote Similarity NPD1245 Approved
0.6414 Remote Similarity NPD2799 Discontinued
0.6403 Remote Similarity NPD6007 Clinical (unspecified phase)
0.64 Remote Similarity NPD1237 Approved
0.6391 Remote Similarity NPD6065 Approved
0.6379 Remote Similarity NPD650 Approved
0.637 Remote Similarity NPD2345 Approved
0.637 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1843 Approved
0.6364 Remote Similarity NPD4198 Discontinued
0.6356 Remote Similarity NPD9256 Approved
0.6356 Remote Similarity NPD9258 Approved
0.635 Remote Similarity NPD3972 Approved
0.6347 Remote Similarity NPD8407 Phase 2
0.6338 Remote Similarity NPD3764 Approved
0.632 Remote Similarity NPD5765 Approved
0.6319 Remote Similarity NPD7799 Discontinued
0.6311 Remote Similarity NPD1566 Phase 3
0.6311 Remote Similarity NPD1565 Approved
0.6311 Remote Similarity NPD1564 Approved
0.6303 Remote Similarity NPD1239 Approved
0.6301 Remote Similarity NPD7305 Phase 1
0.6286 Remote Similarity NPD2798 Approved
0.6286 Remote Similarity NPD6085 Phase 2
0.6286 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6281 Remote Similarity NPD688 Clinical (unspecified phase)
0.6279 Remote Similarity NPD1752 Approved
0.6279 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6279 Remote Similarity NPD1756 Approved
0.6277 Remote Similarity NPD4807 Approved
0.6277 Remote Similarity NPD3131 Approved
0.6277 Remote Similarity NPD4218 Approved
0.6277 Remote Similarity NPD2610 Approved
0.6277 Remote Similarity NPD4215 Approved
0.6277 Remote Similarity NPD2612 Approved
0.6277 Remote Similarity NPD3132 Approved
0.6277 Remote Similarity NPD2609 Approved
0.6277 Remote Similarity NPD2611 Approved
0.6277 Remote Similarity NPD2608 Approved
0.6277 Remote Similarity NPD4216 Approved
0.6277 Remote Similarity NPD4217 Approved
0.6277 Remote Similarity NPD4806 Approved
0.6272 Remote Similarity NPD8434 Phase 2
0.6265 Remote Similarity NPD8368 Discontinued
0.626 Remote Similarity NPD2607 Approved
0.625 Remote Similarity NPD5305 Approved
0.625 Remote Similarity NPD5306 Approved
0.624 Remote Similarity NPD2196 Discontinued
0.6233 Remote Similarity NPD2569 Approved
0.6233 Remote Similarity NPD2567 Approved
0.6224 Remote Similarity NPD2313 Discontinued
0.622 Remote Similarity NPD5048 Discontinued
0.6216 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6214 Remote Similarity NPD3267 Approved
0.6214 Remote Similarity NPD3266 Approved
0.6207 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6204 Remote Similarity NPD4879 Approved
0.6197 Remote Similarity NPD6832 Phase 2
0.619 Remote Similarity NPD9261 Approved
0.619 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6183 Remote Similarity NPD6912 Phase 3
0.6176 Remote Similarity NPD4102 Approved
0.6176 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6176 Remote Similarity NPD4105 Approved
0.6164 Remote Similarity NPD7058 Phase 2
0.6164 Remote Similarity NPD7057 Phase 3
0.6154 Remote Similarity NPD7008 Discontinued
0.6154 Remote Similarity NPD6599 Discontinued
0.6148 Remote Similarity NPD9260 Approved
0.6143 Remote Similarity NPD1876 Approved
0.6129 Remote Similarity NPD9495 Approved
0.6127 Remote Similarity NPD3664 Approved
0.6127 Remote Similarity NPD3663 Approved
0.6127 Remote Similarity NPD3661 Approved
0.6127 Remote Similarity NPD3662 Phase 3
0.6119 Remote Similarity NPD3317 Approved
0.6111 Remote Similarity NPD3268 Approved
0.6107 Remote Similarity NPD2355 Clinical (unspecified phase)
0.6107 Remote Similarity NPD2344 Approved
0.6107 Remote Similarity NPD2346 Discontinued
0.6107 Remote Similarity NPD2353 Approved
0.6107 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6102 Remote Similarity NPD506 Clinical (unspecified phase)
0.609 Remote Similarity NPD6010 Discontinued
0.6087 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6087 Remote Similarity NPD4136 Approved
0.6087 Remote Similarity NPD4106 Approved
0.6087 Remote Similarity NPD4135 Approved
0.6084 Remote Similarity NPD2613 Approved
0.6078 Remote Similarity NPD7478 Approved
0.6074 Remote Similarity NPD4574 Approved
0.6074 Remote Similarity NPD4576 Approved
0.6074 Remote Similarity NPD9493 Approved
0.6069 Remote Similarity NPD8032 Phase 2
0.6069 Remote Similarity NPD7713 Phase 3
0.6056 Remote Similarity NPD2788 Approved
0.6053 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6053 Remote Similarity NPD3887 Approved
0.6033 Remote Similarity NPD5694 Approved
0.6033 Remote Similarity NPD6050 Approved
0.6032 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6031 Remote Similarity NPD5278 Discontinued
0.6028 Remote Similarity NPD5667 Approved
0.6024 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6015 Remote Similarity NPD5277 Phase 2
0.6015 Remote Similarity NPD1279 Clinical (unspecified phase)
0.6014 Remote Similarity NPD7084 Phase 3
0.6014 Remote Similarity NPD5204 Approved
0.6012 Remote Similarity NPD8435 Approved
0.6 Remote Similarity NPD9717 Approved
0.6 Remote Similarity NPD9267 Approved
0.6 Remote Similarity NPD4878 Approved
0.6 Remote Similarity NPD9263 Approved
0.6 Remote Similarity NPD9264 Approved
0.6 Remote Similarity NPD5926 Approved
0.5987 Remote Similarity NPD4628 Phase 3
0.5987 Remote Similarity NPD8166 Discontinued
0.5987 Remote Similarity NPD3226 Approved
0.5986 Remote Similarity NPD6355 Discontinued
0.5985 Remote Similarity NPD9545 Approved
0.5984 Remote Similarity NPD2193 Phase 2
0.5984 Remote Similarity NPD2648 Phase 3
0.5976 Remote Similarity NPD6808 Phase 2
0.5974 Remote Similarity NPD6799 Approved
0.5972 Remote Similarity NPD7055 Discontinued
0.597 Remote Similarity NPD7076 Approved
0.597 Remote Similarity NPD7077 Approved
0.5969 Remote Similarity NPD1677 Discontinued
0.5969 Remote Similarity NPD2197 Approved
0.5969 Remote Similarity NPD2192 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581581
ZINC  

Physicochemical Properties

Molecular Weight:  586.37
ALogP:  5.5942
MLogP:  5.09
XLogP:  10.186
# Rotatable Bonds:  20
Polar Surface Area:  77.51
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  43

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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