Natural Product: NPC471344

Natural Product ID:  NPC471344
Common Name:   Hurghaperoxide
IUPAC Name:   (2R)-2-[(3S,6R)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid
Synonyms:  
Molecular Formula:   C24H40O5
Standard InCHIKey:  RJSBLBVYBHFZDR-IESQHOHGSA-N
Standard InCHI:  InChI=1S/C24H40O5/c1-17(11-16-24(27)18(2)10-8-13-22(24,4)5)9-7-14-23(6)15-12-20(28-29-23)19(3)21(25)26/h9,19-20,27H,2,7-8,10-16H2,1,3-6H3,(H,25,26)/b17-9+/t19-,20+,23-,24?/m1/s1
Canonical SMILES:  C/C(=CCC[C@]1(C)CC[C@H](OO1)[C@H](C(=O)O)C)/CCC1(O)C(=C)CCCC1(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
NPO5207 Diacarnus erythraeanus Species Podospongiidae Eukaryota Red Sea PMID[23977995]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT170 Cell Line SK-MEL-28 Homo sapiens IC50 = 73000 nM 15787455
NPT380 Cell Line U-251 Homo sapiens IC50 = 87000 nM 15620238
NPT306 Cell Line PC-3 Homo sapiens IC50 = 73000 nM 9514015
NPT83 Cell Line MCF7 Homo sapiens IC50 = 45000 nM 19880317
NPT2 Others Unspecified IC50 = 83000 nM 20000782
NPT2 Others Unspecified IC50 = 37000 nM 8383731
NPT81 Cell Line A549 Homo sapiens IC50 = 31000 nM 24479418

  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 NPC471344 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
0.9875 High Similarity NPC476104
0.9375 High Similarity NPC475395
0.9375 High Similarity NPC476984
0.9259 High Similarity NPC476983
0.925 High Similarity NPC172309
0.925 High Similarity NPC117960
0.925 High Similarity NPC14044
0.9157 High Similarity NPC262085
0.9157 High Similarity NPC476982
0.9114 High Similarity NPC476986
0.9114 High Similarity NPC470905
0.9059 High Similarity NPC471342
0.9059 High Similarity NPC469866
0.9 High Similarity NPC308545
0.9 High Similarity NPC82488
0.8795 High Similarity NPC476100
0.878 High Similarity NPC476988
0.8675 High Similarity NPC476292
0.8675 High Similarity NPC474605
0.8642 High Similarity NPC121200
0.8625 High Similarity NPC476985
0.8625 High Similarity NPC475744
0.8625 High Similarity NPC469514
0.8625 High Similarity NPC474316
0.8519 High Similarity NPC281296
0.8519 High Similarity NPC469867
0.8519 High Similarity NPC476325
0.8519 High Similarity NPC476264
0.8488 Intermediate Similarity NPC475181
0.8395 Intermediate Similarity NPC152754
0.8395 Intermediate Similarity NPC476987
0.8395 Intermediate Similarity NPC59602
0.8295 Intermediate Similarity NPC104560
0.828 Intermediate Similarity NPC174663
0.8276 Intermediate Similarity NPC473226
0.8272 Intermediate Similarity NPC60718
0.8272 Intermediate Similarity NPC199445
0.8256 Intermediate Similarity NPC471343
0.8214 Intermediate Similarity NPC476265
0.8214 Intermediate Similarity NPC274522
0.8193 Intermediate Similarity NPC179028
0.8193 Intermediate Similarity NPC321514
0.8193 Intermediate Similarity NPC239098
0.8172 Intermediate Similarity NPC472851
0.8171 Intermediate Similarity NPC474447
0.8152 Intermediate Similarity NPC266899
0.8148 Intermediate Similarity NPC330016
0.814 Intermediate Similarity NPC69469
0.8118 Intermediate Similarity NPC327002
0.8095 Intermediate Similarity NPC268502
0.8095 Intermediate Similarity NPC254996
0.8068 Intermediate Similarity NPC470955
0.8068 Intermediate Similarity NPC470415
0.8068 Intermediate Similarity NPC73038
0.8068 Intermediate Similarity NPC198761
0.8068 Intermediate Similarity NPC322159
0.8065 Intermediate Similarity NPC132824
0.8065 Intermediate Similarity NPC116457
0.8046 Intermediate Similarity NPC475193
0.8046 Intermediate Similarity NPC165064
0.8046 Intermediate Similarity NPC120158
0.8025 Intermediate Similarity NPC167145
0.8022 Intermediate Similarity NPC324341
0.8022 Intermediate Similarity NPC155120
0.8022 Intermediate Similarity NPC288833
0.8022 Intermediate Similarity NPC966
0.8022 Intermediate Similarity NPC282616
0.8022 Intermediate Similarity NPC6255
0.8022 Intermediate Similarity NPC471588
0.8022 Intermediate Similarity NPC228784
0.8 Intermediate Similarity NPC157895
0.8 Intermediate Similarity NPC104120
0.8 Intermediate Similarity NPC148685
0.7978 Intermediate Similarity NPC171722
0.7957 Intermediate Similarity NPC53565
0.7957 Intermediate Similarity NPC134067
0.7935 Intermediate Similarity NPC118490
0.7931 Intermediate Similarity NPC477373
0.7927 Intermediate Similarity NPC46610
0.7927 Intermediate Similarity NPC18819
0.7917 Intermediate Similarity NPC282524
0.7912 Intermediate Similarity NPC469400
0.7912 Intermediate Similarity NPC86372
0.7912 Intermediate Similarity NPC172361
0.7912 Intermediate Similarity NPC130278
0.7907 Intermediate Similarity NPC473420
0.7907 Intermediate Similarity NPC229584
0.7907 Intermediate Similarity NPC14203
0.7895 Intermediate Similarity NPC316598
0.7889 Intermediate Similarity NPC476427
0.7889 Intermediate Similarity NPC124927
0.7889 Intermediate Similarity NPC475101
0.7882 Intermediate Similarity NPC113363
0.7882 Intermediate Similarity NPC327674
0.7872 Intermediate Similarity NPC242848
0.7872 Intermediate Similarity NPC201657
0.7865 Intermediate Similarity NPC475753
0.7865 Intermediate Similarity NPC82979
0.7857 Intermediate Similarity NPC474433
0.7857 Intermediate Similarity NPC239162
0.7857 Intermediate Similarity NPC61952
0.7857 Intermediate Similarity NPC122847
0.7849 Intermediate Similarity NPC6818
0.7849 Intermediate Similarity NPC148964
0.7849 Intermediate Similarity NPC191412
0.7849 Intermediate Similarity NPC78580
0.7849 Intermediate Similarity NPC23621
0.7849 Intermediate Similarity NPC184006
0.7849 Intermediate Similarity NPC114159
0.7849 Intermediate Similarity NPC222047
0.7841 Intermediate Similarity NPC295799
0.7835 Intermediate Similarity NPC475091
0.7826 Intermediate Similarity NPC472814
0.7826 Intermediate Similarity NPC177037
0.7826 Intermediate Similarity NPC36491
0.7812 Intermediate Similarity NPC474718
0.7812 Intermediate Similarity NPC35239
0.7812 Intermediate Similarity NPC477521
0.7805 Intermediate Similarity NPC238425
0.7805 Intermediate Similarity NPC472018
0.7805 Intermediate Similarity NPC474543
0.7802 Intermediate Similarity NPC270768
0.7802 Intermediate Similarity NPC293048
0.7802 Intermediate Similarity NPC59263
0.7802 Intermediate Similarity NPC127689
0.7802 Intermediate Similarity NPC25906
0.7802 Intermediate Similarity NPC290972
0.7802 Intermediate Similarity NPC61543
0.7802 Intermediate Similarity NPC234346
0.7802 Intermediate Similarity NPC155479
0.7802 Intermediate Similarity NPC225585
0.7802 Intermediate Similarity NPC474704
0.7802 Intermediate Similarity NPC475921
0.7802 Intermediate Similarity NPC281524
0.7802 Intermediate Similarity NPC121798
0.7802 Intermediate Similarity NPC263393
0.7802 Intermediate Similarity NPC130520
0.7802 Intermediate Similarity NPC64872
0.7791 Intermediate Similarity NPC37038
0.7789 Intermediate Similarity NPC106112
0.7789 Intermediate Similarity NPC187933
0.7789 Intermediate Similarity NPC261935
0.7789 Intermediate Similarity NPC254496
0.7778 Intermediate Similarity NPC231599
0.7778 Intermediate Similarity NPC128644
0.7778 Intermediate Similarity NPC158141
0.7778 Intermediate Similarity NPC173089
0.7778 Intermediate Similarity NPC96496
0.7778 Intermediate Similarity NPC477926
0.7766 Intermediate Similarity NPC195715
0.7766 Intermediate Similarity NPC290481
0.7766 Intermediate Similarity NPC88310
0.7766 Intermediate Similarity NPC148523
0.7766 Intermediate Similarity NPC23241
0.7765 Intermediate Similarity NPC269543
0.7765 Intermediate Similarity NPC247783
0.7765 Intermediate Similarity NPC198240
0.7755 Intermediate Similarity NPC475050
0.7755 Intermediate Similarity NPC72151
0.7755 Intermediate Similarity NPC90177
0.7753 Intermediate Similarity NPC329738
0.7753 Intermediate Similarity NPC269638
0.7753 Intermediate Similarity NPC52628
0.7753 Intermediate Similarity NPC76333
0.7742 Intermediate Similarity NPC243866
0.7742 Intermediate Similarity NPC476416
0.7742 Intermediate Similarity NPC229281
0.7742 Intermediate Similarity NPC202728
0.7742 Intermediate Similarity NPC115021
0.7742 Intermediate Similarity NPC118519
0.7742 Intermediate Similarity NPC158059
0.7742 Intermediate Similarity NPC298554
0.7738 Intermediate Similarity NPC239127
0.7727 Intermediate Similarity NPC243347
0.7727 Intermediate Similarity NPC312480
0.7717 Intermediate Similarity NPC193750
0.7717 Intermediate Similarity NPC227467
0.7717 Intermediate Similarity NPC290614
0.7717 Intermediate Similarity NPC214844
0.7717 Intermediate Similarity NPC18872
0.7717 Intermediate Similarity NPC232202
0.7717 Intermediate Similarity NPC273621
0.7717 Intermediate Similarity NPC126369
0.7717 Intermediate Similarity NPC230332
0.7717 Intermediate Similarity NPC7260
0.7717 Intermediate Similarity NPC111110
0.7717 Intermediate Similarity NPC210037
0.7717 Intermediate Similarity NPC120968
0.7717 Intermediate Similarity NPC470589
0.7717 Intermediate Similarity NPC477872
0.7711 Intermediate Similarity NPC474551
0.7708 Intermediate Similarity NPC271614
0.7708 Intermediate Similarity NPC164349
0.7708 Intermediate Similarity NPC186810
0.7708 Intermediate Similarity NPC111214
0.7708 Intermediate Similarity NPC29765
0.7701 Intermediate Similarity NPC79277
0.7701 Intermediate Similarity NPC90055
0.7701 Intermediate Similarity NPC40228
0.7701 Intermediate Similarity NPC475481

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471344 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
0.7826 Intermediate Similarity NPD6411 Approved
0.7609 Intermediate Similarity NPD6101 Approved
0.7609 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7553 Intermediate Similarity NPD5779 Approved
0.7553 Intermediate Similarity NPD5778 Approved
0.7447 Intermediate Similarity NPD7515 Phase 2
0.7368 Intermediate Similarity NPD6399 Phase 3
0.7356 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7292 Intermediate Similarity NPD7748 Approved
0.7263 Intermediate Similarity NPD7637 Suspended
0.7245 Intermediate Similarity NPD7902 Approved
0.7222 Intermediate Similarity NPD4269 Approved
0.7222 Intermediate Similarity NPD4270 Approved
0.7191 Intermediate Similarity NPD4821 Approved
0.7191 Intermediate Similarity NPD4820 Approved
0.7191 Intermediate Similarity NPD4819 Approved
0.7191 Intermediate Similarity NPD4822 Approved
0.7172 Intermediate Similarity NPD4225 Approved
0.7111 Intermediate Similarity NPD5369 Approved
0.7087 Intermediate Similarity NPD6402 Approved
0.7087 Intermediate Similarity NPD5739 Approved
0.7087 Intermediate Similarity NPD7128 Approved
0.7087 Intermediate Similarity NPD6675 Approved
0.7071 Intermediate Similarity NPD6084 Phase 2
0.7071 Intermediate Similarity NPD6083 Phase 2
0.7065 Intermediate Similarity NPD4786 Approved
0.7041 Intermediate Similarity NPD5695 Phase 3
0.7033 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD3667 Approved
0.7 Intermediate Similarity NPD4252 Approved
0.7 Intermediate Similarity NPD5368 Approved
0.6989 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6989 Remote Similarity NPD5363 Approved
0.6979 Remote Similarity NPD5785 Approved
0.6966 Remote Similarity NPD4268 Approved
0.6966 Remote Similarity NPD4271 Approved
0.6961 Remote Similarity NPD5211 Phase 2
0.6957 Remote Similarity NPD5362 Discontinued
0.6957 Remote Similarity NPD7154 Phase 3
0.6952 Remote Similarity NPD6881 Approved
0.6952 Remote Similarity NPD7320 Approved
0.6952 Remote Similarity NPD6899 Approved
0.6952 Remote Similarity NPD6686 Approved
0.6939 Remote Similarity NPD5282 Discontinued
0.6939 Remote Similarity NPD7900 Approved
0.6939 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6931 Remote Similarity NPD7640 Approved
0.6931 Remote Similarity NPD7639 Approved
0.6915 Remote Similarity NPD5786 Approved
0.6915 Remote Similarity NPD3618 Phase 1
0.6915 Remote Similarity NPD7334 Approved
0.6915 Remote Similarity NPD6409 Approved
0.6915 Remote Similarity NPD5330 Approved
0.6915 Remote Similarity NPD7146 Approved
0.6915 Remote Similarity NPD7521 Approved
0.6915 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6915 Remote Similarity NPD6684 Approved
0.6909 Remote Similarity NPD7115 Discovery
0.6907 Remote Similarity NPD7983 Approved
0.6907 Remote Similarity NPD8034 Phase 2
0.6907 Remote Similarity NPD8035 Phase 2
0.6907 Remote Similarity NPD5284 Approved
0.6907 Remote Similarity NPD5281 Approved
0.69 Remote Similarity NPD4755 Approved
0.6887 Remote Similarity NPD6372 Approved
0.6887 Remote Similarity NPD6373 Approved
0.6882 Remote Similarity NPD3665 Phase 1
0.6882 Remote Similarity NPD3666 Approved
0.6882 Remote Similarity NPD3133 Approved
0.6882 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6875 Remote Similarity NPD5328 Approved
0.6875 Remote Similarity NPD4753 Phase 2
0.6869 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6857 Remote Similarity NPD5697 Approved
0.6857 Remote Similarity NPD5701 Approved
0.6848 Remote Similarity NPD6435 Approved
0.6837 Remote Similarity NPD4202 Approved
0.6832 Remote Similarity NPD5696 Approved
0.6832 Remote Similarity NPD7638 Approved
0.6827 Remote Similarity NPD5141 Approved
0.6822 Remote Similarity NPD7290 Approved
0.6822 Remote Similarity NPD6883 Approved
0.6822 Remote Similarity NPD7102 Approved
0.6813 Remote Similarity NPD7525 Registered
0.6813 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6813 Remote Similarity NPD4695 Discontinued
0.6813 Remote Similarity NPD6930 Phase 2
0.6813 Remote Similarity NPD6931 Approved
0.6804 Remote Similarity NPD6698 Approved
0.6804 Remote Similarity NPD46 Approved
0.68 Remote Similarity NPD7839 Suspended
0.6792 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6774 Remote Similarity NPD6695 Phase 3
0.6771 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6771 Remote Similarity NPD6903 Approved
0.6771 Remote Similarity NPD6672 Approved
0.6771 Remote Similarity NPD5737 Approved
0.6765 Remote Similarity NPD4700 Approved
0.6765 Remote Similarity NPD5285 Approved
0.6765 Remote Similarity NPD5286 Approved
0.6765 Remote Similarity NPD4696 Approved
0.6759 Remote Similarity NPD6617 Approved
0.6759 Remote Similarity NPD6869 Approved
0.6759 Remote Similarity NPD6649 Approved
0.6759 Remote Similarity NPD6847 Approved
0.6759 Remote Similarity NPD6650 Approved
0.6759 Remote Similarity NPD8130 Phase 1
0.6737 Remote Similarity NPD4623 Approved
0.6737 Remote Similarity NPD6422 Discontinued
0.6737 Remote Similarity NPD4519 Discontinued
0.6737 Remote Similarity NPD5279 Phase 3
0.6735 Remote Similarity NPD6079 Approved
0.6729 Remote Similarity NPD6014 Approved
0.6729 Remote Similarity NPD6013 Approved
0.6729 Remote Similarity NPD6012 Approved
0.6705 Remote Similarity NPD6926 Approved
0.6705 Remote Similarity NPD6924 Approved
0.6703 Remote Similarity NPD6929 Approved
0.6702 Remote Similarity NPD3668 Phase 3
0.6701 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6697 Remote Similarity NPD6882 Approved
0.6697 Remote Similarity NPD8297 Approved
0.6667 Remote Similarity NPD4223 Phase 3
0.6667 Remote Similarity NPD4221 Approved
0.6667 Remote Similarity NPD3573 Approved
0.6667 Remote Similarity NPD6371 Approved
0.6636 Remote Similarity NPD6011 Approved
0.6635 Remote Similarity NPD4633 Approved
0.6635 Remote Similarity NPD5225 Approved
0.6635 Remote Similarity NPD5224 Approved
0.6635 Remote Similarity NPD5226 Approved
0.6632 Remote Similarity NPD1694 Approved
0.6632 Remote Similarity NPD5329 Approved
0.6629 Remote Similarity NPD8039 Approved
0.6606 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6596 Remote Similarity NPD5332 Approved
0.6596 Remote Similarity NPD5331 Approved
0.6571 Remote Similarity NPD5174 Approved
0.6571 Remote Similarity NPD5175 Approved
0.6562 Remote Similarity NPD6098 Approved
0.6559 Remote Similarity NPD4790 Discontinued
0.6556 Remote Similarity NPD6933 Approved
0.6542 Remote Similarity NPD6412 Phase 2
0.6538 Remote Similarity NPD5223 Approved
0.6535 Remote Similarity NPD5210 Approved
0.6535 Remote Similarity NPD4629 Approved
0.6535 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6531 Remote Similarity NPD6904 Approved
0.6531 Remote Similarity NPD6673 Approved
0.6531 Remote Similarity NPD6080 Approved
0.6526 Remote Similarity NPD4197 Approved
0.6522 Remote Similarity NPD7645 Phase 2
0.6514 Remote Similarity NPD4634 Approved
0.6495 Remote Similarity NPD7524 Approved
0.6495 Remote Similarity NPD7750 Discontinued
0.6484 Remote Similarity NPD6116 Phase 1
0.6484 Remote Similarity NPD5776 Phase 2
0.6484 Remote Similarity NPD6925 Approved
0.6471 Remote Similarity NPD5222 Approved
0.6471 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6471 Remote Similarity NPD4697 Phase 3
0.6471 Remote Similarity NPD5221 Approved
0.6471 Remote Similarity NPD7331 Phase 2
0.6458 Remote Similarity NPD6893 Approved
0.6452 Remote Similarity NPD7514 Phase 3
0.6452 Remote Similarity NPD7509 Discontinued
0.6452 Remote Similarity NPD7332 Phase 2
0.6449 Remote Similarity NPD4768 Approved
0.6449 Remote Similarity NPD4767 Approved
0.6435 Remote Similarity NPD6319 Approved
0.6422 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6422 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6421 Remote Similarity NPD4788 Approved
0.6417 Remote Similarity NPD7319 Approved
0.6415 Remote Similarity NPD4754 Approved
0.6413 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6413 Remote Similarity NPD7145 Approved
0.641 Remote Similarity NPD8328 Phase 3
0.6408 Remote Similarity NPD5173 Approved
0.64 Remote Similarity NPD4810 Clinical (unspecified phase)
0.64 Remote Similarity NPD5693 Phase 1
0.64 Remote Similarity NPD6050 Approved
0.6392 Remote Similarity NPD4690 Approved
0.6392 Remote Similarity NPD4138 Approved
0.6392 Remote Similarity NPD4694 Approved
0.6392 Remote Similarity NPD4688 Approved
0.6392 Remote Similarity NPD5280 Approved
0.6392 Remote Similarity NPD4693 Phase 3
0.6392 Remote Similarity NPD5205 Approved
0.6392 Remote Similarity NPD5690 Phase 2
0.6392 Remote Similarity NPD4689 Approved
0.6389 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6386 Remote Similarity NPD368 Approved
0.6383 Remote Similarity NPD6898 Phase 1
0.6381 Remote Similarity NPD5344 Discontinued
0.6374 Remote Similarity NPD6117 Approved
0.6372 Remote Similarity NPD6274 Approved
0.6364 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6051 Approved
0.6356 Remote Similarity NPD7492 Approved

Structure

External Identifiers

PubChem CID   73349170
ChEMBL   CHEMBL2419354
ZINC  

Physicochemical Properties

Molecular Weight:  408.29
ALogP:  3.2209
MLogP:  3.55
XLogP:  4.236
# Rotatable Bonds:  15
Polar Surface Area:  75.99
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  29

Download Data

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