Natural Product: NPC143768

Natural Product ID:  NPC143768
Common Name:   Deoxyneocryptotanshinone
IUPAC Name:  
Synonyms:   Deoxyneocryptotanshinone
Molecular Formula:   C19H22O3
Standard InCHIKey:  BIDSIGUBHQOWEC-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C19H22O3/c1-10(2)14-16(20)12-7-8-13-11(6-5-9-19(13,3)4)15(12)18(22)17(14)21/h7-8,10,21H,5-6,9H2,1-4H3
Canonical SMILES:  CC(C1=C(O)C(=O)c2c(C1=O)ccc1c2CCCC1(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
NPO997 Peltodon longipes Species Lamiaceae Eukaryota roots Santa Maria, South Brazil 2007-DEC PMID[21775156]
NPO5800 Radix salviae Species Lymnaeidae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT783 Cell Line MIA PaCa-2 Homo sapiens IC50 > 100000 nM 21775156
NPT2 Others Unspecified IC50 > 150000 nM 21775156

  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 NPC143768 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
0.9541 High Similarity NPC80605
0.9541 High Similarity NPC323440
0.9541 High Similarity NPC222968
0.9346 High Similarity NPC292834
0.9174 High Similarity NPC326664
0.9143 High Similarity NPC172483
0.9107 High Similarity NPC318173
0.9099 High Similarity NPC469843
0.8966 High Similarity NPC328107
0.8952 High Similarity NPC274443
0.8909 High Similarity NPC470253
0.8899 High Similarity NPC265513
0.8879 High Similarity NPC100767
0.8857 High Similarity NPC244427
0.8857 High Similarity NPC222390
0.8829 High Similarity NPC471721
0.8818 High Similarity NPC186128
0.8785 High Similarity NPC134120
0.8774 High Similarity NPC247976
0.8739 High Similarity NPC93287
0.8696 High Similarity NPC476645
0.8649 High Similarity NPC218855
0.8644 High Similarity NPC318067
0.8584 High Similarity NPC215419
0.8571 High Similarity NPC134882
0.8496 Intermediate Similarity NPC130591
0.8496 Intermediate Similarity NPC234637
0.8476 Intermediate Similarity NPC156021
0.8476 Intermediate Similarity NPC265220
0.8476 Intermediate Similarity NPC239185
0.844 Intermediate Similarity NPC471186
0.8421 Intermediate Similarity NPC93181
0.8411 Intermediate Similarity NPC476993
0.8411 Intermediate Similarity NPC109514
0.8407 Intermediate Similarity NPC471481
0.8396 Intermediate Similarity NPC75724
0.8393 Intermediate Similarity NPC137315
0.8393 Intermediate Similarity NPC474057
0.839 Intermediate Similarity NPC472981
0.8376 Intermediate Similarity NPC204784
0.8376 Intermediate Similarity NPC202015
0.8361 Intermediate Similarity NPC478162
0.8361 Intermediate Similarity NPC478165
0.8349 Intermediate Similarity NPC329282
0.8333 Intermediate Similarity NPC67377
0.8319 Intermediate Similarity NPC280789
0.8319 Intermediate Similarity NPC269923
0.8319 Intermediate Similarity NPC167323
0.8319 Intermediate Similarity NPC471189
0.8288 Intermediate Similarity NPC203732
0.8264 Intermediate Similarity NPC295664
0.8257 Intermediate Similarity NPC329556
0.8226 Intermediate Similarity NPC171460
0.8224 Intermediate Similarity NPC49994
0.8214 Intermediate Similarity NPC192577
0.8208 Intermediate Similarity NPC185208
0.8208 Intermediate Similarity NPC219573
0.819 Intermediate Similarity NPC238219
0.8182 Intermediate Similarity NPC85511
0.8174 Intermediate Similarity NPC241851
0.8174 Intermediate Similarity NPC196673
0.8151 Intermediate Similarity NPC238861
0.8151 Intermediate Similarity NPC77000
0.8125 Intermediate Similarity NPC112903
0.8113 Intermediate Similarity NPC260233
0.8095 Intermediate Similarity NPC153885
0.8095 Intermediate Similarity NPC155232
0.8095 Intermediate Similarity NPC59677
0.8095 Intermediate Similarity NPC323420
0.8073 Intermediate Similarity NPC133809
0.8073 Intermediate Similarity NPC136810
0.8073 Intermediate Similarity NPC128248
0.8073 Intermediate Similarity NPC112552
0.8073 Intermediate Similarity NPC225079
0.8065 Intermediate Similarity NPC51448
0.8065 Intermediate Similarity NPC115797
0.8065 Intermediate Similarity NPC72667
0.8036 Intermediate Similarity NPC83409
0.8036 Intermediate Similarity NPC142326
0.8036 Intermediate Similarity NPC94751
0.8036 Intermediate Similarity NPC185763
0.8036 Intermediate Similarity NPC37914
0.8033 Intermediate Similarity NPC51079
0.8 Intermediate Similarity NPC133461
0.8 Intermediate Similarity NPC471188
0.8 Intermediate Similarity NPC66208
0.8 Intermediate Similarity NPC232958
0.7984 Intermediate Similarity NPC254492
0.7966 Intermediate Similarity NPC158157
0.7949 Intermediate Similarity NPC186933
0.7937 Intermediate Similarity NPC471832
0.7925 Intermediate Similarity NPC1682
0.7925 Intermediate Similarity NPC188844
0.792 Intermediate Similarity NPC84672
0.792 Intermediate Similarity NPC176130
0.792 Intermediate Similarity NPC69424
0.792 Intermediate Similarity NPC78364
0.7913 Intermediate Similarity NPC291799
0.7913 Intermediate Similarity NPC475002
0.7913 Intermediate Similarity NPC95126
0.7907 Intermediate Similarity NPC23894
0.7905 Intermediate Similarity NPC173413
0.7895 Intermediate Similarity NPC470252
0.7881 Intermediate Similarity NPC260886
0.7863 Intermediate Similarity NPC294458
0.7857 Intermediate Similarity NPC96024
0.7851 Intermediate Similarity NPC105709
0.785 Intermediate Similarity NPC289883
0.785 Intermediate Similarity NPC34243
0.784 Intermediate Similarity NPC474106
0.7833 Intermediate Similarity NPC472697
0.7833 Intermediate Similarity NPC472698
0.783 Intermediate Similarity NPC284475
0.7829 Intermediate Similarity NPC78307
0.7823 Intermediate Similarity NPC164014
0.7823 Intermediate Similarity NPC199273
0.7805 Intermediate Similarity NPC65627
0.7797 Intermediate Similarity NPC474095
0.7797 Intermediate Similarity NPC470764
0.7797 Intermediate Similarity NPC274839
0.7797 Intermediate Similarity NPC228936
0.7795 Intermediate Similarity NPC276238
0.7795 Intermediate Similarity NPC303910
0.7787 Intermediate Similarity NPC144547
0.7786 Intermediate Similarity NPC471670
0.7786 Intermediate Similarity NPC474311
0.7769 Intermediate Similarity NPC212207
0.7769 Intermediate Similarity NPC474659
0.776 Intermediate Similarity NPC328997
0.776 Intermediate Similarity NPC123506
0.776 Intermediate Similarity NPC294050
0.775 Intermediate Similarity NPC61651
0.775 Intermediate Similarity NPC268930
0.7739 Intermediate Similarity NPC318327
0.7734 Intermediate Similarity NPC108129
0.7734 Intermediate Similarity NPC27659
0.7731 Intermediate Similarity NPC135730
0.7727 Intermediate Similarity NPC145052
0.7724 Intermediate Similarity NPC154696
0.7714 Intermediate Similarity NPC157778
0.7705 Intermediate Similarity NPC289432
0.7705 Intermediate Similarity NPC988
0.7698 Intermediate Similarity NPC15837
0.7692 Intermediate Similarity NPC138472
0.7692 Intermediate Similarity NPC310662
0.7679 Intermediate Similarity NPC320891
0.7674 Intermediate Similarity NPC471851
0.7674 Intermediate Similarity NPC17083
0.7669 Intermediate Similarity NPC230811
0.7661 Intermediate Similarity NPC282577
0.7658 Intermediate Similarity NPC221825
0.7658 Intermediate Similarity NPC54647
0.7656 Intermediate Similarity NPC25736
0.7656 Intermediate Similarity NPC117899
0.7652 Intermediate Similarity NPC470391
0.7652 Intermediate Similarity NPC470007
0.7647 Intermediate Similarity NPC217111
0.7647 Intermediate Similarity NPC476357
0.7647 Intermediate Similarity NPC221275
0.7642 Intermediate Similarity NPC32322
0.7642 Intermediate Similarity NPC476234
0.7642 Intermediate Similarity NPC259703
0.7642 Intermediate Similarity NPC298115
0.7638 Intermediate Similarity NPC316553
0.7636 Intermediate Similarity NPC226041
0.7636 Intermediate Similarity NPC240042
0.7627 Intermediate Similarity NPC469547
0.7627 Intermediate Similarity NPC13784
0.7619 Intermediate Similarity NPC43945
0.7615 Intermediate Similarity NPC58685
0.76 Intermediate Similarity NPC325740
0.7594 Intermediate Similarity NPC475957
0.7583 Intermediate Similarity NPC62138
0.7578 Intermediate Similarity NPC193203
0.7578 Intermediate Similarity NPC3009
0.757 Intermediate Similarity NPC277277
0.757 Intermediate Similarity NPC19256
0.7565 Intermediate Similarity NPC244933
0.7565 Intermediate Similarity NPC85560
0.7563 Intermediate Similarity NPC196075
0.7561 Intermediate Similarity NPC476225
0.7561 Intermediate Similarity NPC472679
0.7561 Intermediate Similarity NPC472680
0.7559 Intermediate Similarity NPC71610
0.7559 Intermediate Similarity NPC146239
0.7557 Intermediate Similarity NPC111845
0.7557 Intermediate Similarity NPC4170
0.7557 Intermediate Similarity NPC477139
0.7547 Intermediate Similarity NPC477704
0.7547 Intermediate Similarity NPC477693
0.7545 Intermediate Similarity NPC12695
0.7544 Intermediate Similarity NPC472222
0.7544 Intermediate Similarity NPC472221
0.754 Intermediate Similarity NPC142956
0.7538 Intermediate Similarity NPC18798
0.7524 Intermediate Similarity NPC160339
0.7524 Intermediate Similarity NPC307
0.7522 Intermediate Similarity NPC304873
0.7522 Intermediate Similarity NPC25458
0.7521 Intermediate Similarity NPC212891

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC143768 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
0.8476 Intermediate Similarity NPD3495 Discontinued
0.8261 Intermediate Similarity NPD5951 Approved
0.8257 Intermediate Similarity NPD1929 Approved
0.8257 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.8257 Intermediate Similarity NPD1930 Approved
0.8235 Intermediate Similarity NPD4879 Approved
0.823 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.8151 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.8148 Intermediate Similarity NPD2066 Phase 3
0.8 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7983 Intermediate Similarity NPD7009 Phase 2
0.7925 Intermediate Similarity NPD7631 Approved
0.7899 Intermediate Similarity NPD7610 Discontinued
0.7838 Intermediate Similarity NPD1932 Approved
0.783 Intermediate Similarity NPD7609 Phase 3
0.7739 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7739 Intermediate Similarity NPD2329 Discontinued
0.7619 Intermediate Similarity NPD650 Approved
0.7593 Intermediate Similarity NPD1088 Approved
0.7523 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.752 Intermediate Similarity NPD4878 Approved
0.75 Intermediate Similarity NPD7457 Clinical (unspecified phase)
0.7455 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.7455 Intermediate Similarity NPD1693 Approved
0.7419 Intermediate Similarity NPD2932 Approved
0.7407 Intermediate Similarity NPD1086 Approved
0.7407 Intermediate Similarity NPD1090 Approved
0.7407 Intermediate Similarity NPD1089 Approved
0.7405 Intermediate Similarity NPD7961 Discontinued
0.7395 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD1237 Approved
0.7385 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7385 Intermediate Similarity NPD7008 Discontinued
0.7315 Intermediate Similarity NPD800 Approved
0.728 Intermediate Similarity NPD3019 Approved
0.7227 Intermediate Similarity NPD1317 Discontinued
0.72 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD7094 Approved
0.719 Intermediate Similarity NPD6858 Approved
0.7182 Intermediate Similarity NPD1239 Approved
0.7168 Intermediate Similarity NPD1564 Approved
0.7168 Intermediate Similarity NPD1565 Approved
0.7168 Intermediate Similarity NPD1566 Phase 3
0.7143 Intermediate Similarity NPD2345 Approved
0.713 Intermediate Similarity NPD1087 Approved
0.7117 Intermediate Similarity NPD1508 Approved
0.7077 Intermediate Similarity NPD1470 Approved
0.7073 Intermediate Similarity NPD2629 Approved
0.7031 Intermediate Similarity NPD1201 Approved
0.7021 Intermediate Similarity NPD7236 Approved
0.7 Intermediate Similarity NPD7003 Approved
0.6977 Remote Similarity NPD3972 Approved
0.696 Remote Similarity NPD405 Clinical (unspecified phase)
0.6953 Remote Similarity NPD3026 Approved
0.6953 Remote Similarity NPD3023 Approved
0.6949 Remote Similarity NPD5909 Discontinued
0.693 Remote Similarity NPD1843 Approved
0.693 Remote Similarity NPD1989 Approved
0.6929 Remote Similarity NPD3025 Approved
0.6929 Remote Similarity NPD3024 Approved
0.6903 Remote Similarity NPD1563 Approved
0.6897 Remote Similarity NPD7239 Suspended
0.6887 Remote Similarity NPD942 Approved
0.6884 Remote Similarity NPD1509 Clinical (unspecified phase)
0.688 Remote Similarity NPD3317 Approved
0.6842 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6842 Remote Similarity NPD6049 Phase 2
0.6792 Remote Similarity NPD4695 Discontinued
0.6786 Remote Similarity NPD2346 Discontinued
0.6783 Remote Similarity NPD3300 Phase 2
0.6769 Remote Similarity NPD6287 Discontinued
0.6767 Remote Similarity NPD2798 Approved
0.6759 Remote Similarity NPD9491 Approved
0.6748 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6744 Remote Similarity NPD4199 Phase 3
0.6742 Remote Similarity NPD1876 Approved
0.6723 Remote Similarity NPD5700 Clinical (unspecified phase)
0.6721 Remote Similarity NPD2182 Approved
0.6714 Remote Similarity NPD5406 Approved
0.6714 Remote Similarity NPD5408 Approved
0.6714 Remote Similarity NPD5404 Approved
0.6714 Remote Similarity NPD5405 Approved
0.6696 Remote Similarity NPD5347 Phase 2
0.6696 Remote Similarity NPD5346 Phase 2
0.6667 Remote Similarity NPD1245 Approved
0.6667 Remote Similarity NPD182 Clinical (unspecified phase)
0.6667 Remote Similarity NPD164 Approved
0.6643 Remote Similarity NPD3299 Clinical (unspecified phase)
0.6642 Remote Similarity NPD4980 Approved
0.6642 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6637 Remote Similarity NPD9256 Approved
0.6637 Remote Similarity NPD9258 Approved
0.6622 Remote Similarity NPD7458 Discontinued
0.6618 Remote Similarity NPD6966 Discovery
0.6617 Remote Similarity NPD1283 Approved
0.6614 Remote Similarity NPD4198 Discontinued
0.6609 Remote Similarity NPD1202 Approved
0.6593 Remote Similarity NPD7084 Phase 3
0.6587 Remote Similarity NPD6010 Discontinued
0.6574 Remote Similarity NPD226 Approved
0.6569 Remote Similarity NPD5422 Clinical (unspecified phase)
0.6569 Remote Similarity NPD6766 Clinical (unspecified phase)
0.6549 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6541 Remote Similarity NPD5157 Phase 1
0.6541 Remote Similarity NPD5158 Clinical (unspecified phase)
0.6541 Remote Similarity NPD5159 Phase 2
0.6538 Remote Similarity NPD1651 Approved
0.6535 Remote Similarity NPD1246 Approved
0.6535 Remote Similarity NPD690 Clinical (unspecified phase)
0.6531 Remote Similarity NPD6273 Approved
0.6528 Remote Similarity NPD8166 Discontinued
0.6525 Remote Similarity NPD2799 Discontinued
0.6522 Remote Similarity NPD6663 Approved
0.6518 Remote Similarity NPD4793 Discontinued
0.651 Remote Similarity NPD3226 Approved
0.6508 Remote Similarity NPD7635 Approved
0.6507 Remote Similarity NPD8165 Discontinued
0.6507 Remote Similarity NPD7390 Discontinued
0.65 Remote Similarity NPD2193 Phase 2
0.65 Remote Similarity NPD2648 Phase 3
0.6493 Remote Similarity NPD6330 Clinical (unspecified phase)
0.6489 Remote Similarity NPD5836 Discontinued
0.6481 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6475 Remote Similarity NPD1018 Approved
0.6471 Remote Similarity NPD5736 Approved
0.6471 Remote Similarity NPD7057 Phase 3
0.6471 Remote Similarity NPD7058 Phase 2
0.6449 Remote Similarity NPD3764 Approved
0.6449 Remote Similarity NPD3617 Approved
0.6449 Remote Similarity NPD2313 Discontinued
0.6446 Remote Similarity NPD6647 Phase 2
0.6444 Remote Similarity NPD1164 Approved
0.6434 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6434 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6434 Remote Similarity NPD1471 Phase 3
0.6429 Remote Similarity NPD9259 Approved
0.6429 Remote Similarity NPD9257 Approved
0.6417 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6414 Remote Similarity NPD4628 Phase 3
0.6403 Remote Similarity NPD7713 Phase 3
0.6391 Remote Similarity NPD1281 Approved
0.6391 Remote Similarity NPD5618 Discontinued
0.6389 Remote Similarity NPD9490 Approved
0.6387 Remote Similarity NPD9495 Approved
0.6371 Remote Similarity NPD2342 Discontinued
0.637 Remote Similarity NPD1574 Approved
0.6364 Remote Similarity NPD5305 Approved
0.6364 Remote Similarity NPD2196 Discontinued
0.6364 Remote Similarity NPD5306 Approved
0.6351 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6349 Remote Similarity NPD3644 Approved
0.6349 Remote Similarity NPD3643 Approved
0.6349 Remote Similarity NPD3642 Approved
0.6348 Remote Similarity NPD3673 Approved
0.6348 Remote Similarity NPD3672 Approved
0.6345 Remote Similarity NPD7082 Approved
0.6339 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6336 Remote Similarity NPD3091 Approved
0.6333 Remote Similarity NPD3020 Approved
0.6333 Remote Similarity NPD1238 Approved
0.6328 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6324 Remote Similarity NPD1593 Approved
0.6316 Remote Similarity NPD1101 Approved
0.6308 Remote Similarity NPD7325 Clinical (unspecified phase)
0.6306 Remote Similarity NPD3971 Phase 1
0.6304 Remote Similarity NPD7055 Discontinued
0.6299 Remote Similarity NPD9508 Approved
0.6296 Remote Similarity NPD1755 Approved
0.6296 Remote Similarity NPD225 Approved
0.6296 Remote Similarity NPD227 Approved
0.6291 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6288 Remote Similarity NPD4102 Approved
0.6288 Remote Similarity NPD4105 Approved
0.6286 Remote Similarity NPD7714 Approved
0.6286 Remote Similarity NPD8032 Phase 2
0.6286 Remote Similarity NPD7715 Approved
0.6283 Remote Similarity NPD5280 Approved
0.6283 Remote Similarity NPD5690 Phase 2
0.6283 Remote Similarity NPD4694 Approved
0.6279 Remote Similarity NPD4766 Approved
0.6271 Remote Similarity NPD4094 Approved
0.627 Remote Similarity NPD3646 Clinical (unspecified phase)
0.627 Remote Similarity NPD2067 Discontinued
0.6269 Remote Similarity NPD4806 Approved
0.6269 Remote Similarity NPD4807 Approved
0.625 Remote Similarity NPD5277 Phase 2
0.625 Remote Similarity NPD6100 Approved
0.625 Remote Similarity NPD4197 Approved
0.625 Remote Similarity NPD6099 Approved
0.6242 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6241 Remote Similarity NPD3095 Discontinued
0.6241 Remote Similarity NPD4059 Approved
0.624 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6233 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6228 Remote Similarity NPD506 Clinical (unspecified phase)
0.6218 Remote Similarity NPD5206 Clinical (unspecified phase)
0.6214 Remote Similarity NPD3268 Approved
0.6211 Remote Similarity NPD7799 Discontinued
0.6207 Remote Similarity NPD2344 Approved
0.6204 Remote Similarity NPD2797 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL1813345
ZINC  

Physicochemical Properties

Molecular Weight:  298.16
ALogP:  0.5054
MLogP:  3.22
XLogP:  6.015
# Rotatable Bonds:  6
Polar Surface Area:  54.37
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  22

Download Data

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