Natural Product: NPC102640

Natural Product ID:  NPC102640
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C29H42O8
Standard InCHIKey:  ZWQAAAFHPAEGHU-WUJYLJESSA-N
Standard InCHI:  InChI=1S/C29H42O8/c1-10-23(33)37-21-13-15(2)24-22(35-18(5)31)14-29(9)12-11-20(34-17(4)30)16(3)25(29)27(36-19(6)32)26(21)28(24,7)8/h20-22,25-27H,3,10-14H2,1-2,4-9H3/t20-,21-,22-,25-,26-,27-,29-/m0/s1
Canonical SMILES:  CCC(=O)O[C@H]1CC(=C2C([C@@H]1[C@@H](OC(=O)C)[C@@H]1C(=C)[C@H](CC[C@]1(C[C@@H]2OC(=O)C)C)OC(=O)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
NPO24820 Taxus cuspidata Species Taxaceae Eukaryota TCMID*
NPO15125.1 Taxus wallichiana var. chinensis Varieties Taxaceae Eukaryota TCMID*
NPO5067 Taxus baccata Species Taxaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens Activity = 104 % 17490878
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens Activity = 98 % 17490878
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens Activity = 119 % 17490878
NPT1475 Cell Line WI-38 VA13 Homo sapiens IC50 = 93700 nM 17490878
NPT65 Cell Line HepG2 Homo sapiens IC50 = 86400 nM 17490878
NPT2 Others Unspecified Activity = 119 % 14738387
NPT2 Others Unspecified Activity = 295 % 14738387
NPT2 Others Unspecified Activity = 770 % 14738387
NPT2 Others Unspecified Activity = 102 % 14738387
NPT2 Others Unspecified Activity = 134 % 14738387
NPT2 Others Unspecified Activity = 145 % 14738387

  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 NPC102640 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
0.9878 High Similarity NPC69713
0.9877 High Similarity NPC102996
0.9302 High Similarity NPC124374
0.9294 High Similarity NPC261320
0.9205 High Similarity NPC471786
0.9205 High Similarity NPC37603
0.9195 High Similarity NPC99653
0.9186 High Similarity NPC220216
0.9059 High Similarity NPC471779
0.8966 High Similarity NPC48732
0.8889 High Similarity NPC221801
0.8889 High Similarity NPC471765
0.8889 High Similarity NPC284194
0.8889 High Similarity NPC211810
0.8876 High Similarity NPC472416
0.8876 High Similarity NPC472360
0.8675 High Similarity NPC469802
0.8667 High Similarity NPC182826
0.8667 High Similarity NPC105375
0.8495 Intermediate Similarity NPC472186
0.8495 Intermediate Similarity NPC471366
0.8495 Intermediate Similarity NPC476800
0.8495 Intermediate Similarity NPC318917
0.8478 Intermediate Similarity NPC171598
0.8478 Intermediate Similarity NPC129569
0.8427 Intermediate Similarity NPC246028
0.8404 Intermediate Similarity NPC472187
0.8404 Intermediate Similarity NPC473204
0.8404 Intermediate Similarity NPC473545
0.8387 Intermediate Similarity NPC472188
0.8387 Intermediate Similarity NPC473244
0.837 Intermediate Similarity NPC471362
0.837 Intermediate Similarity NPC471372
0.837 Intermediate Similarity NPC472189
0.8353 Intermediate Similarity NPC25554
0.8351 Intermediate Similarity NPC111952
0.8333 Intermediate Similarity NPC8196
0.828 Intermediate Similarity NPC475380
0.828 Intermediate Similarity NPC209297
0.8265 Intermediate Similarity NPC143609
0.8261 Intermediate Similarity NPC140277
0.8256 Intermediate Similarity NPC471218
0.8242 Intermediate Similarity NPC477574
0.8229 Intermediate Similarity NPC472552
0.8229 Intermediate Similarity NPC137430
0.8211 Intermediate Similarity NPC79303
0.8211 Intermediate Similarity NPC188968
0.8211 Intermediate Similarity NPC271295
0.8191 Intermediate Similarity NPC311241
0.8191 Intermediate Similarity NPC475446
0.8191 Intermediate Similarity NPC100912
0.8163 Intermediate Similarity NPC472389
0.8144 Intermediate Similarity NPC127933
0.8144 Intermediate Similarity NPC7644
0.8144 Intermediate Similarity NPC7613
0.8144 Intermediate Similarity NPC475889
0.8144 Intermediate Similarity NPC99266
0.8125 Intermediate Similarity NPC472554
0.8105 Intermediate Similarity NPC72647
0.8105 Intermediate Similarity NPC107806
0.81 Intermediate Similarity NPC475586
0.8085 Intermediate Similarity NPC94905
0.8085 Intermediate Similarity NPC194132
0.8085 Intermediate Similarity NPC8954
0.8081 Intermediate Similarity NPC472390
0.8068 Intermediate Similarity NPC102048
0.8065 Intermediate Similarity NPC88507
0.8061 Intermediate Similarity NPC81567
0.8061 Intermediate Similarity NPC201880
0.8061 Intermediate Similarity NPC264867
0.8061 Intermediate Similarity NPC470321
0.8061 Intermediate Similarity NPC473207
0.8043 Intermediate Similarity NPC473944
0.8043 Intermediate Similarity NPC234335
0.8041 Intermediate Similarity NPC238397
0.8041 Intermediate Similarity NPC475344
0.8041 Intermediate Similarity NPC476471
0.8041 Intermediate Similarity NPC471363
0.8 Intermediate Similarity NPC476600
0.8 Intermediate Similarity NPC151393
0.7979 Intermediate Similarity NPC276110
0.7978 Intermediate Similarity NPC35933
0.7959 Intermediate Similarity NPC134270
0.7959 Intermediate Similarity NPC474124
0.7957 Intermediate Similarity NPC7349
0.7955 Intermediate Similarity NPC12283
0.7955 Intermediate Similarity NPC474193
0.7938 Intermediate Similarity NPC97435
0.7938 Intermediate Similarity NPC475617
0.7912 Intermediate Similarity NPC93411
0.7912 Intermediate Similarity NPC470613
0.7912 Intermediate Similarity NPC106332
0.7912 Intermediate Similarity NPC477128
0.7912 Intermediate Similarity NPC470612
0.7907 Intermediate Similarity NPC242767
0.79 Intermediate Similarity NPC125423
0.79 Intermediate Similarity NPC88013
0.79 Intermediate Similarity NPC184512
0.79 Intermediate Similarity NPC473586
0.7895 Intermediate Similarity NPC311166
0.7895 Intermediate Similarity NPC165632
0.7889 Intermediate Similarity NPC471219
0.7889 Intermediate Similarity NPC286153
0.7879 Intermediate Similarity NPC473543
0.7872 Intermediate Similarity NPC161998
0.7872 Intermediate Similarity NPC105490
0.7857 Intermediate Similarity NPC109195
0.7857 Intermediate Similarity NPC475038
0.7841 Intermediate Similarity NPC256112
0.7835 Intermediate Similarity NPC20113
0.7835 Intermediate Similarity NPC161527
0.7835 Intermediate Similarity NPC476933
0.7835 Intermediate Similarity NPC477972
0.7835 Intermediate Similarity NPC219285
0.7835 Intermediate Similarity NPC477968
0.7835 Intermediate Similarity NPC477971
0.7835 Intermediate Similarity NPC228251
0.7826 Intermediate Similarity NPC314727
0.7822 Intermediate Similarity NPC128795
0.7822 Intermediate Similarity NPC472439
0.7822 Intermediate Similarity NPC217921
0.7822 Intermediate Similarity NPC475263
0.7822 Intermediate Similarity NPC135015
0.7822 Intermediate Similarity NPC469916
0.7822 Intermediate Similarity NPC311223
0.7822 Intermediate Similarity NPC48548
0.7816 Intermediate Similarity NPC233332
0.7802 Intermediate Similarity NPC166857
0.78 Intermediate Similarity NPC252296
0.7789 Intermediate Similarity NPC281134
0.7778 Intermediate Similarity NPC254202
0.7778 Intermediate Similarity NPC23584
0.7778 Intermediate Similarity NPC474013
0.7778 Intermediate Similarity NPC473523
0.7766 Intermediate Similarity NPC473678
0.7766 Intermediate Similarity NPC475657
0.7755 Intermediate Similarity NPC11974
0.7755 Intermediate Similarity NPC476478
0.7753 Intermediate Similarity NPC127917
0.7745 Intermediate Similarity NPC40728
0.7745 Intermediate Similarity NPC316974
0.7742 Intermediate Similarity NPC78973
0.7742 Intermediate Similarity NPC475776
0.7732 Intermediate Similarity NPC216478
0.7723 Intermediate Similarity NPC475781
0.7723 Intermediate Similarity NPC109376
0.7723 Intermediate Similarity NPC112780
0.7717 Intermediate Similarity NPC473879
0.77 Intermediate Similarity NPC473577
0.77 Intermediate Similarity NPC474550
0.77 Intermediate Similarity NPC475585
0.7692 Intermediate Similarity NPC220478
0.7684 Intermediate Similarity NPC474922
0.7684 Intermediate Similarity NPC470697
0.7684 Intermediate Similarity NPC250075
0.7677 Intermediate Similarity NPC165250
0.7677 Intermediate Similarity NPC31058
0.7677 Intermediate Similarity NPC469606
0.7677 Intermediate Similarity NPC273005
0.7677 Intermediate Similarity NPC476081
0.7677 Intermediate Similarity NPC11956
0.7674 Intermediate Similarity NPC189206
0.767 Intermediate Similarity NPC469917
0.767 Intermediate Similarity NPC119550
0.767 Intermediate Similarity NPC472417
0.7667 Intermediate Similarity NPC96055
0.766 Intermediate Similarity NPC41239
0.7653 Intermediate Similarity NPC38855
0.7647 Intermediate Similarity NPC476479
0.7647 Intermediate Similarity NPC470024
0.7647 Intermediate Similarity NPC224660
0.7634 Intermediate Similarity NPC284561
0.7634 Intermediate Similarity NPC177141
0.7634 Intermediate Similarity NPC16265
0.7634 Intermediate Similarity NPC293044
0.7629 Intermediate Similarity NPC285513
0.7629 Intermediate Similarity NPC98112
0.7629 Intermediate Similarity NPC51499
0.7624 Intermediate Similarity NPC172867
0.7624 Intermediate Similarity NPC88349
0.7624 Intermediate Similarity NPC475290
0.7624 Intermediate Similarity NPC218158
0.7614 Intermediate Similarity NPC269791
0.7609 Intermediate Similarity NPC175293
0.7609 Intermediate Similarity NPC131329
0.7604 Intermediate Similarity NPC476519
0.76 Intermediate Similarity NPC120009
0.7579 Intermediate Similarity NPC472641
0.7579 Intermediate Similarity NPC472640
0.7576 Intermediate Similarity NPC476132
0.7556 Intermediate Similarity NPC49208
0.7556 Intermediate Similarity NPC132386
0.7556 Intermediate Similarity NPC23748
0.7556 Intermediate Similarity NPC222358
0.7553 Intermediate Similarity NPC209816
0.7553 Intermediate Similarity NPC232202
0.7551 Intermediate Similarity NPC278673
0.7551 Intermediate Similarity NPC275086
0.7551 Intermediate Similarity NPC325229
0.7551 Intermediate Similarity NPC264378

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC102640 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
0.7551 Intermediate Similarity NPD7638 Approved
0.7475 Intermediate Similarity NPD7639 Approved
0.7475 Intermediate Similarity NPD7640 Approved
0.7263 Intermediate Similarity NPD6051 Approved
0.7212 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7065 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD6399 Phase 3
0.703 Intermediate Similarity NPD4225 Approved
0.7009 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.699 Remote Similarity NPD7632 Discontinued
0.6981 Remote Similarity NPD6686 Approved
0.697 Remote Similarity NPD7900 Approved
0.697 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6961 Remote Similarity NPD6648 Approved
0.6916 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6893 Remote Similarity NPD5344 Discontinued
0.6869 Remote Similarity NPD5778 Approved
0.6869 Remote Similarity NPD5779 Approved
0.6842 Remote Similarity NPD1694 Approved
0.6837 Remote Similarity NPD46 Approved
0.6837 Remote Similarity NPD6698 Approved
0.6837 Remote Similarity NPD7838 Discovery
0.68 Remote Similarity NPD7748 Approved
0.6792 Remote Similarity NPD6008 Approved
0.6771 Remote Similarity NPD7146 Approved
0.6771 Remote Similarity NPD6684 Approved
0.6771 Remote Similarity NPD5330 Approved
0.6771 Remote Similarity NPD7521 Approved
0.6771 Remote Similarity NPD7334 Approved
0.6771 Remote Similarity NPD6409 Approved
0.6768 Remote Similarity NPD7637 Suspended
0.6765 Remote Similarity NPD7902 Approved
0.6726 Remote Similarity NPD7327 Approved
0.6726 Remote Similarity NPD7328 Approved
0.6696 Remote Similarity NPD8033 Approved
0.6667 Remote Similarity NPD7516 Approved
0.6667 Remote Similarity NPD8039 Approved
0.6633 Remote Similarity NPD5737 Approved
0.6633 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6633 Remote Similarity NPD6903 Approved
0.6633 Remote Similarity NPD6672 Approved
0.6609 Remote Similarity NPD8294 Approved
0.6609 Remote Similarity NPD8377 Approved
0.6606 Remote Similarity NPD8132 Clinical (unspecified phase)
0.66 Remote Similarity NPD6411 Approved
0.66 Remote Similarity NPD7515 Phase 2
0.6577 Remote Similarity NPD6053 Discontinued
0.6562 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6562 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6559 Remote Similarity NPD7645 Phase 2
0.6552 Remote Similarity NPD8379 Approved
0.6552 Remote Similarity NPD8335 Approved
0.6552 Remote Similarity NPD8378 Approved
0.6552 Remote Similarity NPD7503 Approved
0.6552 Remote Similarity NPD8296 Approved
0.6552 Remote Similarity NPD8380 Approved
0.6518 Remote Similarity NPD8133 Approved
0.6491 Remote Similarity NPD7115 Discovery
0.6481 Remote Similarity NPD6402 Approved
0.6481 Remote Similarity NPD5739 Approved
0.6481 Remote Similarity NPD7128 Approved
0.6481 Remote Similarity NPD6675 Approved
0.6471 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6471 Remote Similarity NPD7507 Approved
0.6458 Remote Similarity NPD6695 Phase 3
0.6455 Remote Similarity NPD6372 Approved
0.6455 Remote Similarity NPD6373 Approved
0.6436 Remote Similarity NPD8035 Phase 2
0.6436 Remote Similarity NPD5693 Phase 1
0.6436 Remote Similarity NPD8034 Phase 2
0.64 Remote Similarity NPD6101 Approved
0.64 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6392 Remote Similarity NPD4786 Approved
0.6392 Remote Similarity NPD3668 Phase 3
0.6381 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6881 Approved
0.6364 Remote Similarity NPD7320 Approved
0.6364 Remote Similarity NPD6899 Approved
0.6364 Remote Similarity NPD3573 Approved
0.6364 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6354 Remote Similarity NPD3667 Approved
0.6348 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6339 Remote Similarity NPD6649 Approved
0.6339 Remote Similarity NPD6650 Approved
0.6316 Remote Similarity NPD7525 Registered
0.6311 Remote Similarity NPD7319 Approved
0.6304 Remote Similarity NPD8264 Approved
0.6304 Remote Similarity NPD7339 Approved
0.6304 Remote Similarity NPD6942 Approved
0.6286 Remote Similarity NPD6084 Phase 2
0.6286 Remote Similarity NPD6083 Phase 2
0.6283 Remote Similarity NPD6882 Approved
0.6283 Remote Similarity NPD8297 Approved
0.6275 Remote Similarity NPD7983 Approved
0.6273 Remote Similarity NPD5697 Approved
0.6273 Remote Similarity NPD5701 Approved
0.6273 Remote Similarity NPD6412 Phase 2
0.6263 Remote Similarity NPD6098 Approved
0.625 Remote Similarity NPD7102 Approved
0.625 Remote Similarity NPD7290 Approved
0.625 Remote Similarity NPD6356 Clinical (unspecified phase)
0.625 Remote Similarity NPD6883 Approved
0.625 Remote Similarity NPD5695 Phase 3
0.6238 Remote Similarity NPD6904 Approved
0.6238 Remote Similarity NPD6673 Approved
0.6238 Remote Similarity NPD6080 Approved
0.6238 Remote Similarity NPD1695 Approved
0.6237 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6211 Remote Similarity NPD6929 Approved
0.6207 Remote Similarity NPD2685 Clinical (unspecified phase)
0.62 Remote Similarity NPD4251 Approved
0.62 Remote Similarity NPD7750 Discontinued
0.62 Remote Similarity NPD4250 Approved
0.62 Remote Similarity NPD4751 Clinical (unspecified phase)
0.62 Remote Similarity NPD7524 Approved
0.6195 Remote Similarity NPD8130 Phase 1
0.6195 Remote Similarity NPD6847 Approved
0.6195 Remote Similarity NPD6869 Approved
0.6195 Remote Similarity NPD6617 Approved
0.6186 Remote Similarity NPD6319 Approved
0.6167 Remote Similarity NPD8328 Phase 3
0.6162 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6162 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6161 Remote Similarity NPD6014 Approved
0.6161 Remote Similarity NPD6012 Approved
0.6161 Remote Similarity NPD6013 Approved
0.6146 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6146 Remote Similarity NPD6930 Phase 2
0.6146 Remote Similarity NPD6931 Approved
0.6134 Remote Similarity NPD8517 Approved
0.6134 Remote Similarity NPD8515 Approved
0.6134 Remote Similarity NPD8516 Approved
0.6134 Remote Similarity NPD8513 Phase 3
0.6126 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6117 Remote Similarity NPD6050 Approved
0.6106 Remote Similarity NPD6371 Approved
0.61 Remote Similarity NPD3618 Phase 1
0.61 Remote Similarity NPD4249 Approved
0.6087 Remote Similarity NPD4632 Approved
0.6078 Remote Similarity NPD5328 Approved
0.6075 Remote Similarity NPD5696 Approved
0.6071 Remote Similarity NPD6011 Approved
0.6053 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6053 Remote Similarity NPD8413 Clinical (unspecified phase)
0.602 Remote Similarity NPD5209 Approved
0.6019 Remote Similarity NPD3168 Discontinued
0.6019 Remote Similarity NPD5692 Phase 3
0.6 Remote Similarity NPD5776 Phase 2
0.6 Remote Similarity NPD6925 Approved
0.6 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5984 Remote Similarity NPD7492 Approved
0.5981 Remote Similarity NPD4755 Approved
0.598 Remote Similarity NPD5208 Approved
0.5979 Remote Similarity NPD7514 Phase 3
0.5979 Remote Similarity NPD7332 Phase 2
0.5979 Remote Similarity NPD4821 Approved
0.5979 Remote Similarity NPD4820 Approved
0.5979 Remote Similarity NPD4822 Approved
0.5979 Remote Similarity NPD4819 Approved
0.5962 Remote Similarity NPD7087 Discontinued
0.5962 Remote Similarity NPD5694 Approved
0.5962 Remote Similarity NPD6079 Approved
0.596 Remote Similarity NPD7154 Phase 3
0.5952 Remote Similarity NPD7260 Phase 2
0.5943 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5938 Remote Similarity NPD7145 Approved
0.5938 Remote Similarity NPD4268 Approved
0.5938 Remote Similarity NPD4271 Approved
0.5935 Remote Similarity NPD6616 Approved
0.5932 Remote Similarity NPD6009 Approved
0.5922 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5918 Remote Similarity NPD6902 Approved
0.5917 Remote Similarity NPD6059 Approved
0.5917 Remote Similarity NPD6054 Approved
0.5909 Remote Similarity NPD5211 Phase 2
0.5905 Remote Similarity NPD4202 Approved
0.5902 Remote Similarity NPD7604 Phase 2
0.59 Remote Similarity NPD3666 Approved
0.59 Remote Similarity NPD3665 Phase 1
0.59 Remote Similarity NPD3133 Approved
0.5888 Remote Similarity NPD7839 Suspended
0.5887 Remote Similarity NPD8074 Phase 3
0.5887 Remote Similarity NPD7078 Approved
0.5887 Remote Similarity NPD8293 Discontinued
0.5872 Remote Similarity NPD4700 Approved
0.5872 Remote Similarity NPD5286 Approved
0.5872 Remote Similarity NPD5285 Approved
0.5872 Remote Similarity NPD4696 Approved
0.5868 Remote Similarity NPD6921 Approved
0.5868 Remote Similarity NPD5983 Phase 2
0.5865 Remote Similarity NPD5207 Approved
0.5865 Remote Similarity NPD5785 Approved
0.5851 Remote Similarity NPD6926 Approved
0.5851 Remote Similarity NPD6924 Approved
0.5849 Remote Similarity NPD6001 Approved
0.5849 Remote Similarity NPD5282 Discontinued
0.5847 Remote Similarity NPD6274 Approved
0.5842 Remote Similarity NPD6893 Approved
0.584 Remote Similarity NPD7736 Approved
0.5833 Remote Similarity NPD6932 Approved

Structure

External Identifiers

PubChem CID   5322006
ChEMBL   CHEMBL391546
ZINC  

Physicochemical Properties

Molecular Weight:  518.29
ALogP:  1.4289
MLogP:  3.77
XLogP:  3.964
# Rotatable Bonds:  17
Polar Surface Area:  105.2
# H-Bond Aceptor:  8
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  37

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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