Natural Product: NPC476296

Natural Product ID:  NPC476296
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C23H34O7
Standard InCHIKey:  YLMIQQFZQZRZAT-BGBOOOQISA-N
Standard InCHI:  InChI=1S/C23H34O7/c1-11(25)5-6-12-15-16(27)17(28)18-22(3)8-4-7-21(2,10-24)13(22)9-14(26)23(18,19(12)29)20(15)30/h12-16,18,20,24,26-27,30H,4-10H2,1-3H3/t12-,13-,14-,15+,16-,18+,20-,21-,22-,23-/m1/s1
Canonical SMILES:  OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C(=O)[C@@H]([C@@H]([C@H]1O)[C@H](C3=O)CCC(=O)C)O)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
NPO18028 Isodon scoparius Species Lamiaceae Eukaryota PMID[19072209]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2678 Cell Line NB-4 Homo sapiens IC50 > 10000 nM 20801038
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10000 nM 10691716
NPT306 Cell Line PC-3 Homo sapiens IC50 > 10000 nM 22703109
NPT519 Cell Line SH-SY5Y Homo sapiens IC50 > 10000 nM 21182258
NPT81 Cell Line A549 Homo sapiens IC50 > 10000 nM 19095451

  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 NPC476296 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
0.9022 High Similarity NPC476294
0.8837 High Similarity NPC50438
0.8824 High Similarity NPC328007
0.8721 High Similarity NPC327451
0.8696 High Similarity NPC62407
0.8696 High Similarity NPC287354
0.8636 High Similarity NPC476727
0.8636 High Similarity NPC476726
0.8556 High Similarity NPC61688
0.8539 High Similarity NPC263802
0.8526 High Similarity NPC55503
0.8526 High Similarity NPC156324
0.8478 Intermediate Similarity NPC476189
0.8427 Intermediate Similarity NPC302111
0.8391 Intermediate Similarity NPC317066
0.8372 Intermediate Similarity NPC470609
0.8333 Intermediate Similarity NPC472486
0.8333 Intermediate Similarity NPC472487
0.8276 Intermediate Similarity NPC469745
0.8242 Intermediate Similarity NPC90676
0.8242 Intermediate Similarity NPC477614
0.8242 Intermediate Similarity NPC226491
0.8214 Intermediate Similarity NPC159789
0.8214 Intermediate Similarity NPC125767
0.8214 Intermediate Similarity NPC21220
0.8211 Intermediate Similarity NPC140242
0.8152 Intermediate Similarity NPC56962
0.8152 Intermediate Similarity NPC24705
0.8111 Intermediate Similarity NPC473350
0.8095 Intermediate Similarity NPC133922
0.8095 Intermediate Similarity NPC254340
0.8068 Intermediate Similarity NPC254123
0.8065 Intermediate Similarity NPC46758
0.8046 Intermediate Similarity NPC320144
0.8046 Intermediate Similarity NPC472310
0.8039 Intermediate Similarity NPC321661
0.8039 Intermediate Similarity NPC320475
0.8023 Intermediate Similarity NPC221420
0.8022 Intermediate Similarity NPC472272
0.8 Intermediate Similarity NPC101233
0.8 Intermediate Similarity NPC289539
0.8 Intermediate Similarity NPC29247
0.8 Intermediate Similarity NPC261333
0.8 Intermediate Similarity NPC215271
0.8 Intermediate Similarity NPC471044
0.8 Intermediate Similarity NPC91772
0.8 Intermediate Similarity NPC292374
0.8 Intermediate Similarity NPC64006
0.8 Intermediate Similarity NPC104371
0.8 Intermediate Similarity NPC129004
0.8 Intermediate Similarity NPC111524
0.8 Intermediate Similarity NPC473336
0.8 Intermediate Similarity NPC153775
0.7978 Intermediate Similarity NPC268040
0.7978 Intermediate Similarity NPC30583
0.7976 Intermediate Similarity NPC310766
0.7976 Intermediate Similarity NPC232112
0.7941 Intermediate Similarity NPC316930
0.7931 Intermediate Similarity NPC224802
0.7931 Intermediate Similarity NPC185465
0.7931 Intermediate Similarity NPC171426
0.7931 Intermediate Similarity NPC324700
0.7931 Intermediate Similarity NPC80089
0.7931 Intermediate Similarity NPC34046
0.7917 Intermediate Similarity NPC305808
0.7907 Intermediate Similarity NPC5767
0.7907 Intermediate Similarity NPC475742
0.79 Intermediate Similarity NPC266
0.7895 Intermediate Similarity NPC181594
0.7895 Intermediate Similarity NPC144739
0.7879 Intermediate Similarity NPC71706
0.7879 Intermediate Similarity NPC60947
0.7857 Intermediate Similarity NPC58057
0.7857 Intermediate Similarity NPC151018
0.7857 Intermediate Similarity NPC320549
0.7857 Intermediate Similarity NPC89310
0.7857 Intermediate Similarity NPC156277
0.7841 Intermediate Similarity NPC201276
0.7841 Intermediate Similarity NPC80891
0.7835 Intermediate Similarity NPC234564
0.7835 Intermediate Similarity NPC116683
0.7835 Intermediate Similarity NPC264979
0.7835 Intermediate Similarity NPC476728
0.7835 Intermediate Similarity NPC135548
0.7826 Intermediate Similarity NPC83242
0.7826 Intermediate Similarity NPC80700
0.7826 Intermediate Similarity NPC248216
0.7826 Intermediate Similarity NPC120395
0.7822 Intermediate Similarity NPC98603
0.7822 Intermediate Similarity NPC327093
0.7822 Intermediate Similarity NPC88469
0.7822 Intermediate Similarity NPC84928
0.7816 Intermediate Similarity NPC23884
0.78 Intermediate Similarity NPC272472
0.7791 Intermediate Similarity NPC97534
0.7791 Intermediate Similarity NPC174964
0.7791 Intermediate Similarity NPC195155
0.7791 Intermediate Similarity NPC273366
0.7789 Intermediate Similarity NPC476168
0.7789 Intermediate Similarity NPC299185
0.7789 Intermediate Similarity NPC52756
0.7778 Intermediate Similarity NPC271163
0.7766 Intermediate Similarity NPC471459
0.7766 Intermediate Similarity NPC67653
0.7755 Intermediate Similarity NPC170978
0.7753 Intermediate Similarity NPC477851
0.7732 Intermediate Similarity NPC263135
0.7732 Intermediate Similarity NPC17336
0.7732 Intermediate Similarity NPC470031
0.7732 Intermediate Similarity NPC266431
0.7732 Intermediate Similarity NPC138245
0.7732 Intermediate Similarity NPC288906
0.7732 Intermediate Similarity NPC231060
0.7732 Intermediate Similarity NPC84018
0.7723 Intermediate Similarity NPC216114
0.7708 Intermediate Similarity NPC161035
0.7701 Intermediate Similarity NPC4209
0.77 Intermediate Similarity NPC295276
0.7684 Intermediate Similarity NPC100313
0.7684 Intermediate Similarity NPC180849
0.7684 Intermediate Similarity NPC88337
0.7684 Intermediate Similarity NPC475211
0.7684 Intermediate Similarity NPC80401
0.7684 Intermediate Similarity NPC261994
0.7684 Intermediate Similarity NPC470378
0.7684 Intermediate Similarity NPC77756
0.7684 Intermediate Similarity NPC149761
0.7674 Intermediate Similarity NPC304499
0.767 Intermediate Similarity NPC176949
0.767 Intermediate Similarity NPC165873
0.767 Intermediate Similarity NPC201908
0.766 Intermediate Similarity NPC236459
0.766 Intermediate Similarity NPC3032
0.766 Intermediate Similarity NPC131104
0.766 Intermediate Similarity NPC473319
0.7653 Intermediate Similarity NPC477264
0.7653 Intermediate Similarity NPC49371
0.7647 Intermediate Similarity NPC311102
0.7647 Intermediate Similarity NPC47281
0.7629 Intermediate Similarity NPC280804
0.7629 Intermediate Similarity NPC309127
0.7629 Intermediate Similarity NPC191094
0.7629 Intermediate Similarity NPC302008
0.7629 Intermediate Similarity NPC247877
0.7624 Intermediate Similarity NPC304832
0.7624 Intermediate Similarity NPC193934
0.7624 Intermediate Similarity NPC286519
0.7624 Intermediate Similarity NPC246736
0.7624 Intermediate Similarity NPC88203
0.7624 Intermediate Similarity NPC76866
0.7624 Intermediate Similarity NPC470172
0.7624 Intermediate Similarity NPC148628
0.7624 Intermediate Similarity NPC271980
0.7624 Intermediate Similarity NPC214946
0.7619 Intermediate Similarity NPC324607
0.7619 Intermediate Similarity NPC213178
0.7619 Intermediate Similarity NPC321732
0.7619 Intermediate Similarity NPC6120
0.7619 Intermediate Similarity NPC327728
0.7619 Intermediate Similarity NPC131892
0.7614 Intermediate Similarity NPC207010
0.7614 Intermediate Similarity NPC475031
0.7614 Intermediate Similarity NPC317913
0.7609 Intermediate Similarity NPC219535
0.7609 Intermediate Similarity NPC475689
0.7609 Intermediate Similarity NPC477434
0.7609 Intermediate Similarity NPC319909
0.7609 Intermediate Similarity NPC237938
0.76 Intermediate Similarity NPC15390
0.76 Intermediate Similarity NPC127408
0.76 Intermediate Similarity NPC291785
0.7596 Intermediate Similarity NPC211224
0.7586 Intermediate Similarity NPC35871
0.7586 Intermediate Similarity NPC68565
0.7586 Intermediate Similarity NPC472311
0.7586 Intermediate Similarity NPC212733
0.7582 Intermediate Similarity NPC61107
0.7582 Intermediate Similarity NPC289486
0.7582 Intermediate Similarity NPC121121
0.7579 Intermediate Similarity NPC477443
0.7579 Intermediate Similarity NPC477440
0.7579 Intermediate Similarity NPC200580
0.7576 Intermediate Similarity NPC190080
0.7576 Intermediate Similarity NPC111187
0.7573 Intermediate Similarity NPC37600
0.7573 Intermediate Similarity NPC295366
0.7573 Intermediate Similarity NPC28791
0.7573 Intermediate Similarity NPC50535
0.7553 Intermediate Similarity NPC259009
0.7553 Intermediate Similarity NPC202937
0.7553 Intermediate Similarity NPC57469
0.7553 Intermediate Similarity NPC153604
0.7553 Intermediate Similarity NPC472497
0.7549 Intermediate Similarity NPC117185
0.7549 Intermediate Similarity NPC107385
0.7549 Intermediate Similarity NPC191892
0.7549 Intermediate Similarity NPC473406
0.7549 Intermediate Similarity NPC469985
0.7547 Intermediate Similarity NPC473062
0.7529 Intermediate Similarity NPC251201

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476296 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
0.8214 Intermediate Similarity NPD3703 Phase 2
0.7931 Intermediate Similarity NPD6697 Approved
0.7931 Intermediate Similarity NPD6118 Approved
0.7931 Intermediate Similarity NPD6115 Approved
0.7931 Intermediate Similarity NPD6114 Approved
0.7857 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7738 Intermediate Similarity NPD4245 Approved
0.7738 Intermediate Similarity NPD4244 Approved
0.7738 Intermediate Similarity NPD4789 Approved
0.7701 Intermediate Similarity NPD6117 Approved
0.7619 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD3698 Phase 2
0.7614 Intermediate Similarity NPD6116 Phase 1
0.7471 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7294 Intermediate Similarity NPD5360 Phase 3
0.7294 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD6081 Approved
0.7228 Intermediate Similarity NPD4755 Approved
0.7143 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD4634 Approved
0.7129 Intermediate Similarity NPD4697 Phase 3
0.7087 Intermediate Similarity NPD5285 Approved
0.7087 Intermediate Similarity NPD5286 Approved
0.7087 Intermediate Similarity NPD4700 Approved
0.7087 Intermediate Similarity NPD4696 Approved
0.7037 Intermediate Similarity NPD6373 Approved
0.7037 Intermediate Similarity NPD6372 Approved
0.7019 Intermediate Similarity NPD1700 Approved
0.7011 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.6981 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6957 Remote Similarity NPD3671 Phase 1
0.6952 Remote Similarity NPD5224 Approved
0.6952 Remote Similarity NPD5225 Approved
0.6952 Remote Similarity NPD5226 Approved
0.6952 Remote Similarity NPD5211 Phase 2
0.6952 Remote Similarity NPD4633 Approved
0.6916 Remote Similarity NPD7128 Approved
0.6916 Remote Similarity NPD6675 Approved
0.6916 Remote Similarity NPD6402 Approved
0.6916 Remote Similarity NPD5739 Approved
0.6909 Remote Similarity NPD6650 Approved
0.6909 Remote Similarity NPD6649 Approved
0.6887 Remote Similarity NPD5174 Approved
0.6887 Remote Similarity NPD5175 Approved
0.6869 Remote Similarity NPD5328 Approved
0.6863 Remote Similarity NPD5210 Approved
0.6863 Remote Similarity NPD4629 Approved
0.6857 Remote Similarity NPD5223 Approved
0.6854 Remote Similarity NPD4758 Discontinued
0.6854 Remote Similarity NPD5777 Approved
0.6822 Remote Similarity NPD5141 Approved
0.6813 Remote Similarity NPD3702 Approved
0.6804 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6796 Remote Similarity NPD5222 Approved
0.6796 Remote Similarity NPD5221 Approved
0.6796 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6789 Remote Similarity NPD7320 Approved
0.6789 Remote Similarity NPD6899 Approved
0.6789 Remote Similarity NPD6881 Approved
0.6789 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6774 Remote Similarity NPD5364 Discontinued
0.6771 Remote Similarity NPD4788 Approved
0.6759 Remote Similarity NPD4768 Approved
0.6759 Remote Similarity NPD4767 Approved
0.6742 Remote Similarity NPD4787 Phase 1
0.6733 Remote Similarity NPD6079 Approved
0.6733 Remote Similarity NPD8035 Phase 2
0.6733 Remote Similarity NPD8034 Phase 2
0.6731 Remote Similarity NPD5173 Approved
0.6729 Remote Similarity NPD4754 Approved
0.6724 Remote Similarity NPD6054 Approved
0.6724 Remote Similarity NPD6059 Approved
0.67 Remote Similarity NPD4753 Phase 2
0.6697 Remote Similarity NPD5697 Approved
0.6697 Remote Similarity NPD5701 Approved
0.6667 Remote Similarity NPD6883 Approved
0.6667 Remote Similarity NPD4224 Phase 2
0.6667 Remote Similarity NPD7290 Approved
0.6667 Remote Similarity NPD7102 Approved
0.6636 Remote Similarity NPD4729 Approved
0.6636 Remote Similarity NPD5128 Approved
0.6636 Remote Similarity NPD4730 Approved
0.661 Remote Similarity NPD6370 Approved
0.6607 Remote Similarity NPD6847 Approved
0.6607 Remote Similarity NPD6617 Approved
0.6607 Remote Similarity NPD6869 Approved
0.6607 Remote Similarity NPD8130 Phase 1
0.6581 Remote Similarity NPD6319 Approved
0.6577 Remote Similarity NPD6014 Approved
0.6577 Remote Similarity NPD6012 Approved
0.6577 Remote Similarity NPD6013 Approved
0.6566 Remote Similarity NPD3618 Phase 1
0.6549 Remote Similarity NPD8297 Approved
0.6549 Remote Similarity NPD6882 Approved
0.6531 Remote Similarity NPD4786 Approved
0.6525 Remote Similarity NPD6015 Approved
0.6525 Remote Similarity NPD6016 Approved
0.6518 Remote Similarity NPD5248 Approved
0.6518 Remote Similarity NPD5251 Approved
0.6518 Remote Similarity NPD5250 Approved
0.6518 Remote Similarity NPD5247 Approved
0.6518 Remote Similarity NPD5249 Phase 3
0.6509 Remote Similarity NPD5696 Approved
0.6505 Remote Similarity NPD4202 Approved
0.65 Remote Similarity NPD7492 Approved
0.6491 Remote Similarity NPD4632 Approved
0.6486 Remote Similarity NPD6011 Approved
0.6475 Remote Similarity NPD7736 Approved
0.6471 Remote Similarity NPD5988 Approved
0.646 Remote Similarity NPD5216 Approved
0.646 Remote Similarity NPD5215 Approved
0.646 Remote Similarity NPD6401 Clinical (unspecified phase)
0.646 Remote Similarity NPD5217 Approved
0.6458 Remote Similarity NPD6928 Phase 2
0.6449 Remote Similarity NPD8418 Phase 2
0.6446 Remote Similarity NPD6616 Approved
0.6415 Remote Similarity NPD6084 Phase 2
0.6415 Remote Similarity NPD6083 Phase 2
0.64 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6393 Remote Similarity NPD7078 Approved
0.6393 Remote Similarity NPD8293 Discontinued
0.6372 Remote Similarity NPD5169 Approved
0.6372 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6372 Remote Similarity NPD5135 Approved
0.6364 Remote Similarity NPD3133 Approved
0.6364 Remote Similarity NPD3665 Phase 1
0.6364 Remote Similarity NPD3666 Approved
0.6346 Remote Similarity NPD6399 Phase 3
0.6327 Remote Similarity NPD3667 Approved
0.6325 Remote Similarity NPD6009 Approved
0.6316 Remote Similarity NPD5127 Approved
0.63 Remote Similarity NPD5329 Approved
0.625 Remote Similarity NPD4802 Phase 2
0.625 Remote Similarity NPD4238 Approved
0.6239 Remote Similarity NPD6274 Approved
0.6218 Remote Similarity NPD7101 Approved
0.6218 Remote Similarity NPD7100 Approved
0.621 Remote Similarity NPD6033 Approved
0.6204 Remote Similarity NPD7638 Approved
0.62 Remote Similarity NPD4197 Approved
0.6195 Remote Similarity NPD5168 Approved
0.6186 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6161 Remote Similarity NPD6920 Discontinued
0.6161 Remote Similarity NPD6008 Approved
0.616 Remote Similarity NPD7319 Approved
0.6154 Remote Similarity NPD5167 Approved
0.6148 Remote Similarity NPD7604 Phase 2
0.6147 Remote Similarity NPD7639 Approved
0.6147 Remote Similarity NPD7640 Approved
0.6134 Remote Similarity NPD6335 Approved
0.6122 Remote Similarity NPD7525 Registered
0.6116 Remote Similarity NPD6909 Approved
0.6116 Remote Similarity NPD6908 Approved
0.6116 Remote Similarity NPD5983 Phase 2
0.6116 Remote Similarity NPD6921 Approved
0.6095 Remote Similarity NPD7515 Phase 2
0.6082 Remote Similarity NPD3617 Approved
0.6078 Remote Similarity NPD5279 Phase 3
0.6075 Remote Similarity NPD5695 Phase 3
0.605 Remote Similarity NPD6317 Approved
0.6048 Remote Similarity NPD6336 Discontinued
0.6038 Remote Similarity NPD8171 Discontinued
0.6036 Remote Similarity NPD7632 Discontinued
0.6016 Remote Similarity NPD8328 Phase 3
0.6 Remote Similarity NPD4221 Approved
0.6 Remote Similarity NPD4223 Phase 3
0.6 Remote Similarity NPD6314 Approved
0.6 Remote Similarity NPD6313 Approved
0.5984 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5977 Remote Similarity NPD3198 Approved
0.5966 Remote Similarity NPD6868 Approved
0.5965 Remote Similarity NPD6412 Phase 2
0.5963 Remote Similarity NPD7902 Approved
0.595 Remote Similarity NPD4522 Approved
0.5929 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5929 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5922 Remote Similarity NPD5280 Approved
0.5922 Remote Similarity NPD4694 Approved
0.5922 Remote Similarity NPD5690 Phase 2
0.592 Remote Similarity NPD7507 Approved
0.5917 Remote Similarity NPD7115 Discovery
0.59 Remote Similarity NPD4692 Approved
0.59 Remote Similarity NPD4139 Approved
0.5893 Remote Similarity NPD5091 Approved
0.5882 Remote Similarity NPD3668 Phase 3
0.5862 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5849 Remote Similarity NPD6700 Approved
0.5849 Remote Similarity NPD6701 Clinical (unspecified phase)
0.5833 Remote Similarity NPD7748 Approved
0.581 Remote Similarity NPD5737 Approved
0.581 Remote Similarity NPD6672 Approved
0.581 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5798 Remote Similarity NPD8133 Approved
0.5798 Remote Similarity NPD8298 Phase 2
0.5794 Remote Similarity NPD6702 Approved
0.5794 Remote Similarity NPD6703 Approved
0.578 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5769 Remote Similarity NPD4690 Approved

Structure

External Identifiers

PubChem CID   45273127
ChEMBL   CHEMBL562783
ZINC  

Physicochemical Properties

Molecular Weight:  422.23
ALogP:  -3.038
MLogP:  3.22
XLogP:  -0.414
# Rotatable Bonds:  11
Polar Surface Area:  132.13
# H-Bond Aceptor:  7
# H-Bond Donor:  4
# Rings:  4
# Heavy Atoms:  30

Download Data

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