Natural Product: NPC48992

Natural Product ID:  NPC48992
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C38H48O5
Standard InCHIKey:  FPHBKYRPWQOBBF-PPXCZVBLSA-N
Standard InCHI:  InChI=1S/C38H48O5/c1-23(2)14-15-26-22-36(20-16-24(3)4)31(40)37(43-33(36)42,21-17-25(5)6)32(41)38-29(18-19-35(26,38)9)34(7,8)28-13-11-10-12-27(28)30(38)39/h10-14,16-17,26,29H,15,18-22H2,1-9H3/t26-,29+,35+,36+,37+,38+/m0/s1
Canonical SMILES:  CC(=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)O[C@](C2=O)(C(=O)[C@]23[C@]1(C)CC[C@@H]3C(c1c(C2=O)cccc1)(C)C)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
NPT83 Cell Line MCF7 Homo sapiens IC50 = 24100 nM Open TG-GATES in vivo data: Hematology
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 20430633
NPT204 Individual Protein Acetylcholinesterase Homo sapiens Inhibition = -100 % PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens IC50 = 16000 nM 24507923
NPT116 Cell Line HL-60 Homo sapiens IC50 = 12200 nM 1965654
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 = 25500 nM 3735304

  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 NPC48992 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 NPC94425
0.8095 Intermediate Similarity NPC268930
0.8095 Intermediate Similarity NPC61651
0.8031 Intermediate Similarity NPC472698
0.8031 Intermediate Similarity NPC472697
0.803 Intermediate Similarity NPC470648
0.8015 Intermediate Similarity NPC472693
0.8015 Intermediate Similarity NPC472694
0.7985 Intermediate Similarity NPC471832
0.797 Intermediate Similarity NPC472678
0.7939 Intermediate Similarity NPC328107
0.7937 Intermediate Similarity NPC260886
0.7926 Intermediate Similarity NPC472682
0.7926 Intermediate Similarity NPC472692
0.792 Intermediate Similarity NPC130591
0.792 Intermediate Similarity NPC234637
0.7907 Intermediate Similarity NPC476225
0.7903 Intermediate Similarity NPC280789
0.784 Intermediate Similarity NPC471481
0.7836 Intermediate Similarity NPC316553
0.7778 Intermediate Similarity NPC294458
0.776 Intermediate Similarity NPC218855
0.7724 Intermediate Similarity NPC472696
0.7724 Intermediate Similarity NPC472683
0.7724 Intermediate Similarity NPC472695
0.7724 Intermediate Similarity NPC472701
0.7698 Intermediate Similarity NPC93287
0.7692 Intermediate Similarity NPC202015
0.7687 Intermediate Similarity NPC328997
0.7687 Intermediate Similarity NPC294050
0.7671 Intermediate Similarity NPC473403
0.7669 Intermediate Similarity NPC325740
0.7669 Intermediate Similarity NPC318067
0.7664 Intermediate Similarity NPC470278
0.7664 Intermediate Similarity NPC471334
0.7642 Intermediate Similarity NPC85560
0.7642 Intermediate Similarity NPC244933
0.7642 Intermediate Similarity NPC472699
0.7642 Intermediate Similarity NPC472700
0.7638 Intermediate Similarity NPC471721
0.763 Intermediate Similarity NPC146239
0.7554 Intermediate Similarity NPC144257
0.7537 Intermediate Similarity NPC8990
0.7537 Intermediate Similarity NPC85511
0.7534 Intermediate Similarity NPC475552
0.7519 Intermediate Similarity NPC167323
0.7519 Intermediate Similarity NPC269923
0.7518 Intermediate Similarity NPC477358
0.75 Intermediate Similarity NPC326664
0.75 Intermediate Similarity NPC473243
0.75 Intermediate Similarity NPC241851
0.7483 Intermediate Similarity NPC251294
0.7481 Intermediate Similarity NPC477369
0.7465 Intermediate Similarity NPC184109
0.7465 Intermediate Similarity NPC86772
0.7464 Intermediate Similarity NPC42234
0.7448 Intermediate Similarity NPC82467
0.7445 Intermediate Similarity NPC51448
0.7445 Intermediate Similarity NPC115797
0.7444 Intermediate Similarity NPC476234
0.7442 Intermediate Similarity NPC215419
0.7429 Intermediate Similarity NPC472656
0.7426 Intermediate Similarity NPC476599
0.7426 Intermediate Similarity NPC470649
0.7426 Intermediate Similarity NPC478107
0.7424 Intermediate Similarity NPC204784
0.7422 Intermediate Similarity NPC469547
0.7413 Intermediate Similarity NPC276652
0.7413 Intermediate Similarity NPC272523
0.7413 Intermediate Similarity NPC325805
0.7398 Intermediate Similarity NPC474866
0.7398 Intermediate Similarity NPC471829
0.7398 Intermediate Similarity NPC472691
0.7398 Intermediate Similarity NPC475939
0.7397 Intermediate Similarity NPC80895
0.7397 Intermediate Similarity NPC471912
0.7385 Intermediate Similarity NPC62138
0.7376 Intermediate Similarity NPC203486
0.7372 Intermediate Similarity NPC51292
0.7361 Intermediate Similarity NPC475660
0.736 Intermediate Similarity NPC37914
0.736 Intermediate Similarity NPC100767
0.7357 Intermediate Similarity NPC469499
0.7357 Intermediate Similarity NPC477360
0.7347 Intermediate Similarity NPC471100
0.7347 Intermediate Similarity NPC301946
0.7347 Intermediate Similarity NPC277053
0.7347 Intermediate Similarity NPC471107
0.7344 Intermediate Similarity NPC292834
0.7339 Intermediate Similarity NPC329282
0.7338 Intermediate Similarity NPC122504
0.7338 Intermediate Similarity NPC3450
0.7329 Intermediate Similarity NPC153214
0.7324 Intermediate Similarity NPC265459
0.7324 Intermediate Similarity NPC475262
0.7324 Intermediate Similarity NPC290833
0.7324 Intermediate Similarity NPC79699
0.7324 Intermediate Similarity NPC270364
0.7319 Intermediate Similarity NPC268607
0.731 Intermediate Similarity NPC473654
0.731 Intermediate Similarity NPC473497
0.731 Intermediate Similarity NPC187566
0.7308 Intermediate Similarity NPC476357
0.7303 Intermediate Similarity NPC21410
0.7303 Intermediate Similarity NPC473670
0.7297 Intermediate Similarity NPC477095
0.7297 Intermediate Similarity NPC170668
0.7287 Intermediate Similarity NPC477475
0.7287 Intermediate Similarity NPC143768
0.7287 Intermediate Similarity NPC477476
0.7279 Intermediate Similarity NPC472681
0.7279 Intermediate Similarity NPC472704
0.7273 Intermediate Similarity NPC222968
0.7273 Intermediate Similarity NPC194769
0.7273 Intermediate Similarity NPC80605
0.7273 Intermediate Similarity NPC323440
0.7273 Intermediate Similarity NPC285221
0.7267 Intermediate Similarity NPC125033
0.7267 Intermediate Similarity NPC254558
0.7266 Intermediate Similarity NPC137315
0.726 Intermediate Similarity NPC475135
0.7255 Intermediate Similarity NPC217091
0.7254 Intermediate Similarity NPC329913
0.7254 Intermediate Similarity NPC477368
0.7254 Intermediate Similarity NPC472250
0.7254 Intermediate Similarity NPC4242
0.7254 Intermediate Similarity NPC153617
0.7254 Intermediate Similarity NPC471911
0.7252 Intermediate Similarity NPC9274
0.7248 Intermediate Similarity NPC205389
0.7246 Intermediate Similarity NPC473423
0.7244 Intermediate Similarity NPC192577
0.7244 Intermediate Similarity NPC55744
0.7239 Intermediate Similarity NPC472679
0.7239 Intermediate Similarity NPC472680
0.7234 Intermediate Similarity NPC209851
0.7234 Intermediate Similarity NPC472394
0.723 Intermediate Similarity NPC471162
0.7226 Intermediate Similarity NPC295664
0.7222 Intermediate Similarity NPC475373
0.7219 Intermediate Similarity NPC51602
0.7214 Intermediate Similarity NPC475671
0.7214 Intermediate Similarity NPC475452
0.7214 Intermediate Similarity NPC25736
0.7214 Intermediate Similarity NPC272946
0.7211 Intermediate Similarity NPC477094
0.7211 Intermediate Similarity NPC45307
0.7211 Intermediate Similarity NPC477096
0.7208 Intermediate Similarity NPC472393
0.7206 Intermediate Similarity NPC472703
0.7203 Intermediate Similarity NPC232888
0.7203 Intermediate Similarity NPC477367
0.7197 Intermediate Similarity NPC469843
0.7194 Intermediate Similarity NPC477370
0.7192 Intermediate Similarity NPC475413
0.7192 Intermediate Similarity NPC474303
0.7183 Intermediate Similarity NPC477364
0.7176 Intermediate Similarity NPC470764
0.7174 Intermediate Similarity NPC477363
0.7174 Intermediate Similarity NPC477366
0.7172 Intermediate Similarity NPC118366
0.7153 Intermediate Similarity NPC469742
0.7153 Intermediate Similarity NPC51079
0.7153 Intermediate Similarity NPC477362
0.7152 Intermediate Similarity NPC25484
0.7152 Intermediate Similarity NPC232583
0.7143 Intermediate Similarity NPC37968
0.7143 Intermediate Similarity NPC63737
0.7143 Intermediate Similarity NPC183540
0.7133 Intermediate Similarity NPC126516
0.7133 Intermediate Similarity NPC477359
0.7132 Intermediate Similarity NPC265513
0.7131 Intermediate Similarity NPC226041
0.7123 Intermediate Similarity NPC475400
0.7122 Intermediate Similarity NPC477365
0.7122 Intermediate Similarity NPC474106
0.7122 Intermediate Similarity NPC477357
0.7121 Intermediate Similarity NPC149691
0.712 Intermediate Similarity NPC329556
0.712 Intermediate Similarity NPC247976
0.7113 Intermediate Similarity NPC475493
0.7111 Intermediate Similarity NPC474223
0.7111 Intermediate Similarity NPC232958
0.7111 Intermediate Similarity NPC105709
0.7111 Intermediate Similarity NPC475827
0.7105 Intermediate Similarity NPC471103
0.7101 Intermediate Similarity NPC478108
0.7099 Intermediate Similarity NPC307651
0.7097 Intermediate Similarity NPC225079
0.7097 Intermediate Similarity NPC264728
0.7097 Intermediate Similarity NPC109514
0.7095 Intermediate Similarity NPC131966
0.7095 Intermediate Similarity NPC191387
0.7092 Intermediate Similarity NPC475508
0.7092 Intermediate Similarity NPC147561
0.709 Intermediate Similarity NPC318173
0.7083 Intermediate Similarity NPC59677
0.7083 Intermediate Similarity NPC472247
0.708 Intermediate Similarity NPC474159
0.708 Intermediate Similarity NPC474254

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC48992 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
0.7868 Intermediate Similarity NPD7961 Discontinued
0.771 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7422 Intermediate Similarity NPD7094 Approved
0.7422 Intermediate Similarity NPD6858 Approved
0.7273 Intermediate Similarity NPD7610 Discontinued
0.723 Intermediate Similarity NPD7236 Approved
0.712 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.712 Intermediate Similarity NPD1930 Approved
0.712 Intermediate Similarity NPD1929 Approved
0.709 Intermediate Similarity NPD7009 Phase 2
0.7016 Intermediate Similarity NPD2066 Phase 3
0.7 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.6993 Remote Similarity NPD7239 Suspended
0.6992 Remote Similarity NPD3495 Discontinued
0.6985 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6942 Remote Similarity NPD7631 Approved
0.6942 Remote Similarity NPD1508 Approved
0.6917 Remote Similarity NPD5951 Approved
0.6905 Remote Similarity NPD1932 Approved
0.6892 Remote Similarity NPD1471 Phase 3
0.687 Remote Similarity NPD4141 Clinical (unspecified phase)
0.686 Remote Similarity NPD7609 Phase 3
0.6853 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6846 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6846 Remote Similarity NPD2329 Discontinued
0.6829 Remote Similarity NPD7799 Discontinued
0.6828 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6791 Remote Similarity NPD4766 Approved
0.6774 Remote Similarity NPD1843 Approved
0.6748 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6718 Remote Similarity NPD2182 Approved
0.6694 Remote Similarity NPD1693 Approved
0.6692 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6644 Remote Similarity NPD7305 Phase 1
0.6643 Remote Similarity NPD6287 Discontinued
0.6643 Remote Similarity NPD6007 Clinical (unspecified phase)
0.664 Remote Similarity NPD1989 Approved
0.6619 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6584 Remote Similarity NPD7058 Phase 2
0.6584 Remote Similarity NPD7057 Phase 3
0.6552 Remote Similarity NPD7055 Discontinued
0.6544 Remote Similarity NPD690 Clinical (unspecified phase)
0.6544 Remote Similarity NPD2629 Approved
0.6541 Remote Similarity NPD2067 Discontinued
0.6541 Remote Similarity NPD1317 Discontinued
0.6538 Remote Similarity NPD164 Approved
0.6532 Remote Similarity NPD1088 Approved
0.6531 Remote Similarity NPD8032 Phase 2
0.6529 Remote Similarity NPD650 Approved
0.6529 Remote Similarity NPD1087 Approved
0.6522 Remote Similarity NPD6065 Approved
0.6516 Remote Similarity NPD7478 Approved
0.6503 Remote Similarity NPD1876 Approved
0.6483 Remote Similarity NPD7084 Phase 3
0.6479 Remote Similarity NPD6637 Approved
0.6462 Remote Similarity NPD6647 Phase 2
0.6454 Remote Similarity NPD4879 Approved
0.6453 Remote Similarity NPD8407 Phase 2
0.6452 Remote Similarity NPD6050 Approved
0.6452 Remote Similarity NPD5694 Approved
0.6429 Remote Similarity NPD3025 Approved
0.6429 Remote Similarity NPD688 Clinical (unspecified phase)
0.6429 Remote Similarity NPD3024 Approved
0.6423 Remote Similarity NPD6904 Approved
0.6423 Remote Similarity NPD6673 Approved
0.6423 Remote Similarity NPD6080 Approved
0.6419 Remote Similarity NPD6663 Approved
0.6412 Remote Similarity NPD5909 Discontinued
0.6402 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6395 Remote Similarity NPD7008 Discontinued
0.6392 Remote Similarity NPD7606 Phase 3
0.6379 Remote Similarity NPD8434 Phase 2
0.6377 Remote Similarity NPD3317 Approved
0.6374 Remote Similarity NPD8368 Discontinued
0.6371 Remote Similarity NPD3673 Approved
0.6371 Remote Similarity NPD5692 Phase 3
0.6371 Remote Similarity NPD5207 Approved
0.6371 Remote Similarity NPD1090 Approved
0.6371 Remote Similarity NPD1089 Approved
0.6371 Remote Similarity NPD1086 Approved
0.6371 Remote Similarity NPD3672 Approved
0.6357 Remote Similarity NPD7798 Approved
0.6351 Remote Similarity NPD3764 Approved
0.635 Remote Similarity NPD2650 Approved
0.635 Remote Similarity NPD2652 Approved
0.6349 Remote Similarity NPD1202 Approved
0.6349 Remote Similarity NPD1563 Approved
0.6341 Remote Similarity NPD5737 Approved
0.6341 Remote Similarity NPD6672 Approved
0.634 Remote Similarity NPD2346 Discontinued
0.6338 Remote Similarity NPD3023 Approved
0.6338 Remote Similarity NPD3026 Approved
0.6316 Remote Similarity NPD6685 Approved
0.6316 Remote Similarity NPD2799 Discontinued
0.6316 Remote Similarity NPD6614 Approved
0.629 Remote Similarity NPD800 Approved
0.6279 Remote Similarity NPD5696 Approved
0.6268 Remote Similarity NPD2932 Approved
0.6268 Remote Similarity NPD3019 Approved
0.6268 Remote Similarity NPD2345 Approved
0.6259 Remote Similarity NPD5736 Approved
0.6259 Remote Similarity NPD4198 Discontinued
0.625 Remote Similarity NPD3972 Approved
0.6231 Remote Similarity NPD1238 Approved
0.6226 Remote Similarity NPD6273 Approved
0.6211 Remote Similarity NPD3226 Approved
0.6202 Remote Similarity NPD1564 Approved
0.6202 Remote Similarity NPD1566 Phase 3
0.6202 Remote Similarity NPD1565 Approved
0.619 Remote Similarity NPD1239 Approved
0.619 Remote Similarity NPD6085 Phase 2
0.619 Remote Similarity NPD5693 Phase 1
0.619 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6185 Remote Similarity NPD6765 Approved
0.6185 Remote Similarity NPD6764 Approved
0.6181 Remote Similarity NPD5618 Discontinued
0.6179 Remote Similarity NPD6098 Approved
0.6176 Remote Similarity NPD4234 Approved
0.6176 Remote Similarity NPD4233 Approved
0.6172 Remote Similarity NPD6049 Phase 2
0.6172 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6172 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6167 Remote Similarity NPD942 Approved
0.6165 Remote Similarity NPD1237 Approved
0.616 Remote Similarity NPD5346 Phase 2
0.616 Remote Similarity NPD5347 Phase 2
0.6138 Remote Similarity NPD4878 Approved
0.6133 Remote Similarity NPD6766 Clinical (unspecified phase)
0.6133 Remote Similarity NPD2313 Discontinued
0.6129 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6127 Remote Similarity NPD4479 Discontinued
0.6124 Remote Similarity NPD8435 Approved
0.6122 Remote Similarity NPD1470 Approved
0.6115 Remote Similarity NPD7487 Discontinued
0.6115 Remote Similarity NPD6010 Discontinued
0.6115 Remote Similarity NPD8166 Discontinued
0.6115 Remote Similarity NPD7076 Approved
0.6115 Remote Similarity NPD7077 Approved
0.609 Remote Similarity NPD5765 Approved
0.6084 Remote Similarity NPD1245 Approved
0.6081 Remote Similarity NPD2798 Approved
0.6077 Remote Similarity NPD6084 Phase 2
0.6077 Remote Similarity NPD6083 Phase 2
0.6074 Remote Similarity NPD6599 Discontinued
0.6071 Remote Similarity NPD1246 Approved
0.6069 Remote Similarity NPD4806 Approved
0.6069 Remote Similarity NPD4807 Approved
0.6058 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6054 Remote Similarity NPD6330 Clinical (unspecified phase)
0.605 Remote Similarity NPD227 Approved
0.605 Remote Similarity NPD225 Approved
0.6048 Remote Similarity NPD9257 Approved
0.6048 Remote Similarity NPD9259 Approved
0.6047 Remote Similarity NPD5654 Approved
0.6047 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6045 Remote Similarity NPD6784 Approved
0.6045 Remote Similarity NPD6785 Approved
0.6042 Remote Similarity NPD5306 Approved
0.6042 Remote Similarity NPD5305 Approved
0.6034 Remote Similarity NPD8360 Approved
0.6034 Remote Similarity NPD8361 Approved
0.6029 Remote Similarity NPD6899 Approved
0.6029 Remote Similarity NPD6881 Approved
0.6026 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6024 Remote Similarity NPD8438 Clinical (unspecified phase)
0.6014 Remote Similarity NPD8130 Phase 1
0.6014 Remote Similarity NPD6649 Approved
0.6014 Remote Similarity NPD6650 Approved
0.6014 Remote Similarity NPD7741 Discontinued
0.6014 Remote Similarity NPD3266 Approved
0.6014 Remote Similarity NPD3267 Approved
0.6013 Remote Similarity NPD7003 Approved
0.6012 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6011 Remote Similarity NPD8424 Clinical (unspecified phase)
0.6 Remote Similarity NPD5048 Discontinued
0.6 Remote Similarity NPD3299 Clinical (unspecified phase)
0.6 Remote Similarity NPD6832 Phase 2
0.6 Remote Similarity NPD4793 Discontinued
0.6 Remote Similarity NPD9490 Approved
0.5987 Remote Similarity NPD7713 Phase 3
0.5972 Remote Similarity NPD4102 Approved
0.5972 Remote Similarity NPD4105 Approved
0.5971 Remote Similarity NPD6912 Phase 3
0.5971 Remote Similarity NPD8297 Approved
0.597 Remote Similarity NPD5738 Clinical (unspecified phase)
0.5969 Remote Similarity NPD6001 Approved
0.5964 Remote Similarity NPD5761 Phase 2
0.5964 Remote Similarity NPD5760 Phase 2
0.5964 Remote Similarity NPD7819 Suspended
0.5962 Remote Similarity NPD5406 Approved
0.5962 Remote Similarity NPD5408 Approved
0.5962 Remote Similarity NPD5404 Approved
0.5962 Remote Similarity NPD5405 Approved
0.5959 Remote Similarity NPD2609 Approved
0.5959 Remote Similarity NPD1201 Approved
0.5959 Remote Similarity NPD4218 Approved
0.5959 Remote Similarity NPD2612 Approved
0.5959 Remote Similarity NPD3131 Approved
0.5959 Remote Similarity NPD2610 Approved
0.5959 Remote Similarity NPD3132 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581571
ZINC  

Physicochemical Properties

Molecular Weight:  584.35
ALogP:  4.5962
MLogP:  5.09
XLogP:  10.234
# Rotatable Bonds:  15
Polar Surface Area:  77.51
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  43

Download Data

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