Natural Product: NPC298595

Natural Product ID:  NPC298595
Common Name:   Pestalotheol C
IUPAC Name:  
Synonyms:   Pestalotheol C
Molecular Formula:   C16H24O4
Standard InCHIKey:  FWSQMPDAXKALDF-MXRRJLFPSA-N
Standard InCHI:  InChI=1S/C16H24O4/c1-9(2)5-6-10-7-11-16(14(20-16)13(10)17)8-12(19-11)15(3,4)18/h5-6,11-14,17-18H,7-8H2,1-4H3/b10-6-/t11-,12+,13+,14-,16+/m0/s1
Canonical SMILES:  CC(=C/C=C1/C[C@@H]2O[C@H](C[C@@]32[C@H]([C@@H]1O)O3)C(O)(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
NPO30915 Pestalotiopsis theae Species Sporocadaceae Eukaryota PMID[18303847]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1452 Cell Line C8166 Homo sapiens CC50 = 163000 nM 18303847
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 = 16100 nM 18303847
NPT2 Others Unspecified Ratio CC50/EC50 = 10.1 18303847

  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 NPC298595 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
0.8315 Intermediate Similarity NPC191323
0.8293 Intermediate Similarity NPC476703
0.8276 Intermediate Similarity NPC472379
0.8193 Intermediate Similarity NPC13823
0.8193 Intermediate Similarity NPC68119
0.8172 Intermediate Similarity NPC120446
0.8132 Intermediate Similarity NPC119379
0.7952 Intermediate Similarity NPC170148
0.7927 Intermediate Similarity NPC24590
0.7872 Intermediate Similarity NPC210717
0.7872 Intermediate Similarity NPC103165
0.7805 Intermediate Similarity NPC476709
0.7802 Intermediate Similarity NPC128066
0.7791 Intermediate Similarity NPC236707
0.7789 Intermediate Similarity NPC472998
0.7778 Intermediate Similarity NPC129630
0.7765 Intermediate Similarity NPC477089
0.7711 Intermediate Similarity NPC190859
0.7701 Intermediate Similarity NPC471270
0.7684 Intermediate Similarity NPC472995
0.7674 Intermediate Similarity NPC476701
0.7667 Intermediate Similarity NPC255143
0.7654 Intermediate Similarity NPC329989
0.7654 Intermediate Similarity NPC239373
0.7634 Intermediate Similarity NPC114389
0.7614 Intermediate Similarity NPC259858
0.7614 Intermediate Similarity NPC477390
0.7614 Intermediate Similarity NPC477385
0.7609 Intermediate Similarity NPC115607
0.7609 Intermediate Similarity NPC49783
0.7604 Intermediate Similarity NPC261807
0.7586 Intermediate Similarity NPC95124
0.7586 Intermediate Similarity NPC471266
0.7579 Intermediate Similarity NPC469583
0.7531 Intermediate Similarity NPC305698
0.75 Intermediate Similarity NPC472997
0.75 Intermediate Similarity NPC474894
0.75 Intermediate Similarity NPC472996
0.7449 Intermediate Similarity NPC272223
0.7447 Intermediate Similarity NPC91251
0.7444 Intermediate Similarity NPC83702
0.7439 Intermediate Similarity NPC16964
0.7419 Intermediate Similarity NPC97103
0.7419 Intermediate Similarity NPC161560
0.7407 Intermediate Similarity NPC259299
0.7391 Intermediate Similarity NPC476948
0.7375 Intermediate Similarity NPC250836
0.7368 Intermediate Similarity NPC137461
0.7363 Intermediate Similarity NPC290731
0.7356 Intermediate Similarity NPC137345
0.7356 Intermediate Similarity NPC52755
0.7356 Intermediate Similarity NPC181838
0.7347 Intermediate Similarity NPC312325
0.734 Intermediate Similarity NPC197107
0.7333 Intermediate Similarity NPC320548
0.7333 Intermediate Similarity NPC471987
0.7333 Intermediate Similarity NPC231601
0.7326 Intermediate Similarity NPC329626
0.7326 Intermediate Similarity NPC256720
0.7326 Intermediate Similarity NPC293223
0.7326 Intermediate Similarity NPC236228
0.732 Intermediate Similarity NPC57664
0.732 Intermediate Similarity NPC72204
0.7303 Intermediate Similarity NPC246621
0.73 Intermediate Similarity NPC470972
0.7294 Intermediate Similarity NPC471525
0.7292 Intermediate Similarity NPC473258
0.7283 Intermediate Similarity NPC477389
0.7283 Intermediate Similarity NPC477387
0.7283 Intermediate Similarity NPC281316
0.7283 Intermediate Similarity NPC61527
0.7283 Intermediate Similarity NPC476217
0.7282 Intermediate Similarity NPC181994
0.7262 Intermediate Similarity NPC306085
0.7245 Intermediate Similarity NPC474994
0.7245 Intermediate Similarity NPC26307
0.7245 Intermediate Similarity NPC476040
0.7245 Intermediate Similarity NPC476021
0.7229 Intermediate Similarity NPC472947
0.7229 Intermediate Similarity NPC74722
0.7229 Intermediate Similarity NPC304690
0.7216 Intermediate Similarity NPC270013
0.7216 Intermediate Similarity NPC14961
0.7216 Intermediate Similarity NPC476720
0.7209 Intermediate Similarity NPC12696
0.7209 Intermediate Similarity NPC36479
0.7204 Intermediate Similarity NPC44538
0.7204 Intermediate Similarity NPC477386
0.7204 Intermediate Similarity NPC477388
0.72 Intermediate Similarity NPC476896
0.7196 Intermediate Similarity NPC80650
0.7196 Intermediate Similarity NPC73314
0.7195 Intermediate Similarity NPC82337
0.7188 Intermediate Similarity NPC310013
0.7182 Intermediate Similarity NPC475003
0.7174 Intermediate Similarity NPC471379
0.7174 Intermediate Similarity NPC196911
0.716 Intermediate Similarity NPC473722
0.7159 Intermediate Similarity NPC3852
0.7159 Intermediate Similarity NPC475980
0.7158 Intermediate Similarity NPC471378
0.7158 Intermediate Similarity NPC312471
0.7158 Intermediate Similarity NPC3952
0.7143 Intermediate Similarity NPC288970
0.7143 Intermediate Similarity NPC477978
0.7143 Intermediate Similarity NPC279722
0.7143 Intermediate Similarity NPC185605
0.7129 Intermediate Similarity NPC11956
0.7128 Intermediate Similarity NPC231784
0.7128 Intermediate Similarity NPC75443
0.7128 Intermediate Similarity NPC470260
0.7113 Intermediate Similarity NPC81386
0.7113 Intermediate Similarity NPC474035
0.7111 Intermediate Similarity NPC320525
0.71 Intermediate Similarity NPC475877
0.71 Intermediate Similarity NPC188968
0.71 Intermediate Similarity NPC79303
0.71 Intermediate Similarity NPC38855
0.7097 Intermediate Similarity NPC475684
0.7087 Intermediate Similarity NPC470980
0.7083 Intermediate Similarity NPC476705
0.7083 Intermediate Similarity NPC97404
0.7083 Intermediate Similarity NPC41554
0.7079 Intermediate Similarity NPC471537
0.7071 Intermediate Similarity NPC182811
0.7071 Intermediate Similarity NPC236176
0.7071 Intermediate Similarity NPC205143
0.7065 Intermediate Similarity NPC186155
0.7065 Intermediate Similarity NPC160517
0.7065 Intermediate Similarity NPC78673
0.7059 Intermediate Similarity NPC23584
0.7053 Intermediate Similarity NPC291875
0.7053 Intermediate Similarity NPC477917
0.7053 Intermediate Similarity NPC470361
0.7053 Intermediate Similarity NPC133450
0.7045 Intermediate Similarity NPC84360
0.7041 Intermediate Similarity NPC8774
0.7041 Intermediate Similarity NPC86893
0.7041 Intermediate Similarity NPC292178
0.7041 Intermediate Similarity NPC107476
0.703 Intermediate Similarity NPC472554
0.7021 Intermediate Similarity NPC189777
0.701 Intermediate Similarity NPC475912
0.701 Intermediate Similarity NPC212486
0.7 Intermediate Similarity NPC475068
0.7 Intermediate Similarity NPC152480
0.7 Intermediate Similarity NPC324772
0.7 Intermediate Similarity NPC476895
0.7 Intermediate Similarity NPC274458
0.699 Remote Similarity NPC194941
0.6989 Remote Similarity NPC471267
0.6988 Remote Similarity NPC73603
0.6988 Remote Similarity NPC163290
0.6981 Remote Similarity NPC177047
0.6979 Remote Similarity NPC470817
0.6979 Remote Similarity NPC329596
0.6979 Remote Similarity NPC209816
0.6979 Remote Similarity NPC204188
0.6979 Remote Similarity NPC80561
0.6979 Remote Similarity NPC470832
0.6979 Remote Similarity NPC177668
0.6979 Remote Similarity NPC11216
0.6979 Remote Similarity NPC3345
0.6979 Remote Similarity NPC477865
0.6979 Remote Similarity NPC291484
0.6979 Remote Similarity NPC477866
0.6972 Remote Similarity NPC179626
0.697 Remote Similarity NPC227583
0.697 Remote Similarity NPC12103
0.697 Remote Similarity NPC473333
0.697 Remote Similarity NPC476315
0.697 Remote Similarity NPC98457
0.697 Remote Similarity NPC90583
0.697 Remote Similarity NPC279621
0.6961 Remote Similarity NPC165578
0.6961 Remote Similarity NPC472552
0.6957 Remote Similarity NPC5958
0.6952 Remote Similarity NPC50124
0.6952 Remote Similarity NPC94377
0.6952 Remote Similarity NPC38948
0.6947 Remote Similarity NPC280556
0.6947 Remote Similarity NPC476724
0.6947 Remote Similarity NPC309656
0.6947 Remote Similarity NPC474668
0.6947 Remote Similarity NPC92370
0.6947 Remote Similarity NPC476723
0.6939 Remote Similarity NPC127718
0.6939 Remote Similarity NPC65402
0.6937 Remote Similarity NPC470186
0.6932 Remote Similarity NPC301525
0.6931 Remote Similarity NPC16601
0.6931 Remote Similarity NPC269713
0.6931 Remote Similarity NPC475053
0.6931 Remote Similarity NPC471242
0.6931 Remote Similarity NPC271295
0.6923 Remote Similarity NPC471206
0.6923 Remote Similarity NPC118116
0.6923 Remote Similarity NPC77003
0.6915 Remote Similarity NPC311163
0.6915 Remote Similarity NPC247826

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC298595 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
0.7778 Intermediate Similarity NPD7524 Approved
0.7732 Intermediate Similarity NPD5344 Discontinued
0.7629 Intermediate Similarity NPD6648 Approved
0.7444 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.734 Intermediate Similarity NPD3168 Discontinued
0.7333 Intermediate Similarity NPD6695 Phase 3
0.7158 Intermediate Similarity NPD7838 Discovery
0.7021 Intermediate Similarity NPD7750 Discontinued
0.7 Intermediate Similarity NPD6931 Approved
0.7 Intermediate Similarity NPD6930 Phase 2
0.6889 Remote Similarity NPD6929 Approved
0.6813 Remote Similarity NPD7514 Phase 3
0.6813 Remote Similarity NPD7332 Phase 2
0.6804 Remote Similarity NPD46 Approved
0.6804 Remote Similarity NPD6698 Approved
0.6782 Remote Similarity NPD4732 Discontinued
0.6739 Remote Similarity NPD6902 Approved
0.6735 Remote Similarity NPD7983 Approved
0.6735 Remote Similarity NPD7087 Discontinued
0.6667 Remote Similarity NPD5776 Phase 2
0.6667 Remote Similarity NPD6925 Approved
0.6635 Remote Similarity NPD3653 Clinical (unspecified phase)
0.6632 Remote Similarity NPD6893 Approved
0.6604 Remote Similarity NPD5357 Phase 1
0.6593 Remote Similarity NPD7145 Approved
0.6574 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6559 Remote Similarity NPD6898 Phase 1
0.6556 Remote Similarity NPD6933 Approved
0.6505 Remote Similarity NPD4225 Approved
0.6484 Remote Similarity NPD6932 Approved
0.64 Remote Similarity NPD7637 Suspended
0.6386 Remote Similarity NPD368 Approved
0.6346 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6344 Remote Similarity NPD6683 Phase 2
0.6337 Remote Similarity NPD5779 Approved
0.6337 Remote Similarity NPD5778 Approved
0.6333 Remote Similarity NPD6924 Approved
0.6333 Remote Similarity NPD6926 Approved
0.6296 Remote Similarity NPD6640 Phase 3
0.6277 Remote Similarity NPD7509 Discontinued
0.6237 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6235 Remote Similarity NPD371 Approved
0.6226 Remote Similarity NPD4159 Approved
0.6224 Remote Similarity NPD4249 Approved
0.6216 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6207 Remote Similarity NPD7516 Approved
0.618 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6162 Remote Similarity NPD4251 Approved
0.6162 Remote Similarity NPD4250 Approved
0.6161 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6121 Remote Similarity NPD7328 Approved
0.6121 Remote Similarity NPD7327 Approved
0.6105 Remote Similarity NPD7525 Registered
0.6102 Remote Similarity NPD8513 Phase 3
0.6102 Remote Similarity NPD8515 Approved
0.6102 Remote Similarity NPD8516 Approved
0.6102 Remote Similarity NPD8517 Approved
0.6087 Remote Similarity NPD8264 Approved
0.6071 Remote Similarity NPD6371 Approved
0.6 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5981 Remote Similarity NPD7639 Approved
0.5981 Remote Similarity NPD7640 Approved
0.598 Remote Similarity NPD7136 Phase 2
0.5966 Remote Similarity NPD7503 Approved
0.5962 Remote Similarity NPD5282 Discontinued
0.596 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5946 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5946 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5938 Remote Similarity NPD4819 Approved
0.5938 Remote Similarity NPD4821 Approved
0.5938 Remote Similarity NPD4820 Approved
0.5938 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5938 Remote Similarity NPD4822 Approved
0.5918 Remote Similarity NPD6110 Phase 1
0.5918 Remote Similarity NPD7154 Phase 3
0.5897 Remote Similarity NPD7115 Discovery
0.5893 Remote Similarity NPD6686 Approved
0.5889 Remote Similarity NPD6922 Approved
0.5889 Remote Similarity NPD6923 Approved
0.5888 Remote Similarity NPD7638 Approved
0.5854 Remote Similarity NPD342 Phase 1
0.5854 Remote Similarity NPD8074 Phase 3
0.5849 Remote Similarity NPD7839 Suspended
0.5833 Remote Similarity NPD8380 Approved
0.5833 Remote Similarity NPD8378 Approved
0.5833 Remote Similarity NPD7645 Phase 2
0.5833 Remote Similarity NPD8379 Approved
0.5833 Remote Similarity NPD8033 Approved
0.5833 Remote Similarity NPD8296 Approved
0.5833 Remote Similarity NPD8335 Approved
0.5833 Remote Similarity NPD585 Clinical (unspecified phase)
0.5824 Remote Similarity NPD7144 Approved
0.5824 Remote Similarity NPD7143 Approved
0.5795 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5785 Remote Similarity NPD5125 Phase 3
0.5785 Remote Similarity NPD5126 Approved
0.5772 Remote Similarity NPD8273 Phase 1
0.5761 Remote Similarity NPD7150 Approved
0.5761 Remote Similarity NPD7151 Approved
0.5761 Remote Similarity NPD7152 Approved
0.5752 Remote Similarity NPD5345 Clinical (unspecified phase)
0.575 Remote Similarity NPD8294 Approved
0.575 Remote Similarity NPD8377 Approved
0.5729 Remote Similarity NPD4268 Approved
0.5729 Remote Similarity NPD4271 Approved
0.5728 Remote Similarity NPD1695 Approved
0.5728 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5728 Remote Similarity NPD6101 Approved
0.57 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5698 Remote Similarity NPD1145 Discontinued
0.5684 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5664 Remote Similarity NPD6412 Phase 2
0.5644 Remote Similarity NPD1696 Phase 3
0.562 Remote Similarity NPD7741 Discontinued
0.5619 Remote Similarity NPD6411 Approved
0.56 Remote Similarity NPD5362 Discontinued

Structure

External Identifiers

PubChem CID   24850578
ChEMBL   CHEMBL446931
ZINC  

Physicochemical Properties

Molecular Weight:  280.17
ALogP:  1.0252
MLogP:  2.78
XLogP:  0.838
# Rotatable Bonds:  8
Polar Surface Area:  62.22
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  20

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Biological Activities  
Similar NPs/Drugs