Natural Product: NPC472145

Natural Product ID:  NPC472145
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H46O6
Standard InCHIKey:  VIQDRZSWHSCWQV-JQHOKMTCSA-N
Standard InCHI:  InChI=1S/C30H46O6/c1-24(2)16-8-9-27(6)17(26(16,5)12-15(31)21(24)32)13-30(34)20-19-22(36-30)25(3,4)18-14-29(19,23(33)35-18)11-10-28(20,27)7/h15-22,31-32,34H,8-14H2,1-7H3/t15-,16+,17-,18+,19-,20+,21-,22+,26+,27-,28-,29-,30-/m1/s1
Canonical SMILES:  O[C@@H]1C[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2C[C@@]2(O)O[C@H]3[C@H]4[C@H]2[C@@]1(C)CC[C@]14C[C@@H](C3(C)C)OC1=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
NPO14026.1 Vitex negundo var. cannabifolia Varieties Lamiaceae Eukaryota PMID[25245917]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT113 Cell Line RAW264.7 Mus musculus Inhibition < 50 % 17190448

  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 NPC472145 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
0.989 High Similarity NPC472144
0.9121 High Similarity NPC50443
0.9121 High Similarity NPC18536
0.9043 High Similarity NPC235109
0.9043 High Similarity NPC475785
0.8936 High Similarity NPC82633
0.8913 High Similarity NPC472146
0.8913 High Similarity NPC185529
0.8842 High Similarity NPC475765
0.8842 High Similarity NPC163685
0.8817 High Similarity NPC475878
0.871 High Similarity NPC470114
0.8696 High Similarity NPC476435
0.8667 High Similarity NPC473299
0.8416 Intermediate Similarity NPC100078
0.8404 Intermediate Similarity NPC67653
0.8404 Intermediate Similarity NPC471459
0.8367 Intermediate Similarity NPC471241
0.8333 Intermediate Similarity NPC166079
0.8333 Intermediate Similarity NPC271572
0.8333 Intermediate Similarity NPC474870
0.828 Intermediate Similarity NPC83242
0.8252 Intermediate Similarity NPC126753
0.8218 Intermediate Similarity NPC213528
0.8218 Intermediate Similarity NPC244969
0.8191 Intermediate Similarity NPC470920
0.819 Intermediate Similarity NPC470622
0.8182 Intermediate Similarity NPC472273
0.8172 Intermediate Similarity NPC62572
0.8155 Intermediate Similarity NPC306776
0.8152 Intermediate Similarity NPC15091
0.8144 Intermediate Similarity NPC472147
0.8144 Intermediate Similarity NPC472148
0.8137 Intermediate Similarity NPC225238
0.8132 Intermediate Similarity NPC280781
0.8132 Intermediate Similarity NPC48756
0.8132 Intermediate Similarity NPC476071
0.8131 Intermediate Similarity NPC97002
0.8105 Intermediate Similarity NPC471221
0.8105 Intermediate Similarity NPC476379
0.8095 Intermediate Similarity NPC154906
0.8081 Intermediate Similarity NPC116683
0.8065 Intermediate Similarity NPC219535
0.8065 Intermediate Similarity NPC237938
0.8058 Intermediate Similarity NPC327093
0.8056 Intermediate Similarity NPC79193
0.8043 Intermediate Similarity NPC208912
0.8043 Intermediate Similarity NPC2096
0.8039 Intermediate Similarity NPC470172
0.8039 Intermediate Similarity NPC80640
0.8039 Intermediate Similarity NPC471254
0.8037 Intermediate Similarity NPC157571
0.802 Intermediate Similarity NPC80417
0.8019 Intermediate Similarity NPC471431
0.8 Intermediate Similarity NPC213658
0.8 Intermediate Similarity NPC266417
0.8 Intermediate Similarity NPC62202
0.8 Intermediate Similarity NPC110365
0.8 Intermediate Similarity NPC239938
0.8 Intermediate Similarity NPC472608
0.8 Intermediate Similarity NPC45833
0.8 Intermediate Similarity NPC207693
0.7981 Intermediate Similarity NPC158051
0.7981 Intermediate Similarity NPC158367
0.7981 Intermediate Similarity NPC119628
0.7979 Intermediate Similarity NPC478111
0.7961 Intermediate Similarity NPC473406
0.7959 Intermediate Similarity NPC475307
0.7959 Intermediate Similarity NPC161035
0.7957 Intermediate Similarity NPC475820
0.7957 Intermediate Similarity NPC213737
0.7957 Intermediate Similarity NPC474284
0.7957 Intermediate Similarity NPC474346
0.7957 Intermediate Similarity NPC474253
0.7938 Intermediate Similarity NPC475211
0.7938 Intermediate Similarity NPC88337
0.7935 Intermediate Similarity NPC475743
0.7925 Intermediate Similarity NPC87393
0.7925 Intermediate Similarity NPC22709
0.7917 Intermediate Similarity NPC3032
0.7917 Intermediate Similarity NPC131104
0.7917 Intermediate Similarity NPC473319
0.7905 Intermediate Similarity NPC40716
0.7905 Intermediate Similarity NPC475630
0.7905 Intermediate Similarity NPC475234
0.7905 Intermediate Similarity NPC203974
0.7905 Intermediate Similarity NPC138219
0.79 Intermediate Similarity NPC193785
0.79 Intermediate Similarity NPC256227
0.789 Intermediate Similarity NPC477465
0.7885 Intermediate Similarity NPC267637
0.7879 Intermediate Similarity NPC470424
0.7872 Intermediate Similarity NPC34984
0.7872 Intermediate Similarity NPC25037
0.7872 Intermediate Similarity NPC477434
0.7872 Intermediate Similarity NPC18953
0.787 Intermediate Similarity NPC477489
0.785 Intermediate Similarity NPC66513
0.7849 Intermediate Similarity NPC121121
0.7835 Intermediate Similarity NPC61688
0.783 Intermediate Similarity NPC231566
0.783 Intermediate Similarity NPC262567
0.783 Intermediate Similarity NPC469826
0.783 Intermediate Similarity NPC473688
0.783 Intermediate Similarity NPC471626
0.7826 Intermediate Similarity NPC134227
0.7818 Intermediate Similarity NPC475490
0.781 Intermediate Similarity NPC273189
0.781 Intermediate Similarity NPC184805
0.781 Intermediate Similarity NPC215408
0.7802 Intermediate Similarity NPC31031
0.7802 Intermediate Similarity NPC243594
0.78 Intermediate Similarity NPC305808
0.78 Intermediate Similarity NPC287354
0.78 Intermediate Similarity NPC62407
0.7789 Intermediate Similarity NPC131350
0.7789 Intermediate Similarity NPC477445
0.7788 Intermediate Similarity NPC471253
0.7788 Intermediate Similarity NPC34562
0.7788 Intermediate Similarity NPC107385
0.7778 Intermediate Similarity NPC182740
0.7778 Intermediate Similarity NPC476189
0.7778 Intermediate Similarity NPC256104
0.7778 Intermediate Similarity NPC469824
0.7778 Intermediate Similarity NPC122083
0.7778 Intermediate Similarity NPC211845
0.7767 Intermediate Similarity NPC178853
0.7766 Intermediate Similarity NPC269684
0.7757 Intermediate Similarity NPC228190
0.7757 Intermediate Similarity NPC236753
0.7755 Intermediate Similarity NPC77756
0.7748 Intermediate Similarity NPC179429
0.7736 Intermediate Similarity NPC471430
0.7732 Intermediate Similarity NPC221993
0.7732 Intermediate Similarity NPC236459
0.7723 Intermediate Similarity NPC476728
0.7717 Intermediate Similarity NPC73013
0.7714 Intermediate Similarity NPC301787
0.7714 Intermediate Similarity NPC469827
0.7708 Intermediate Similarity NPC215968
0.7708 Intermediate Similarity NPC155531
0.7708 Intermediate Similarity NPC80700
0.7708 Intermediate Similarity NPC472272
0.7708 Intermediate Similarity NPC248216
0.77 Intermediate Similarity NPC309127
0.77 Intermediate Similarity NPC247877
0.7684 Intermediate Similarity NPC105895
0.7684 Intermediate Similarity NPC65133
0.7677 Intermediate Similarity NPC474065
0.767 Intermediate Similarity NPC51579
0.7664 Intermediate Similarity NPC63841
0.7664 Intermediate Similarity NPC92890
0.7664 Intermediate Similarity NPC316930
0.7664 Intermediate Similarity NPC202898
0.7664 Intermediate Similarity NPC475319
0.766 Intermediate Similarity NPC60018
0.766 Intermediate Similarity NPC470155
0.766 Intermediate Similarity NPC154043
0.766 Intermediate Similarity NPC289486
0.766 Intermediate Similarity NPC61107
0.766 Intermediate Similarity NPC477446
0.766 Intermediate Similarity NPC202688
0.766 Intermediate Similarity NPC477447
0.7653 Intermediate Similarity NPC24705
0.7653 Intermediate Similarity NPC56962
0.7653 Intermediate Similarity NPC200580
0.7653 Intermediate Similarity NPC477440
0.7653 Intermediate Similarity NPC477443
0.7647 Intermediate Similarity NPC470632
0.7642 Intermediate Similarity NPC222833
0.7634 Intermediate Similarity NPC125366
0.7629 Intermediate Similarity NPC263802
0.7604 Intermediate Similarity NPC476715
0.7604 Intermediate Similarity NPC473350
0.7604 Intermediate Similarity NPC266651
0.76 Intermediate Similarity NPC472232
0.76 Intermediate Similarity NPC472231
0.7596 Intermediate Similarity NPC477172
0.7593 Intermediate Similarity NPC91583
0.7593 Intermediate Similarity NPC273002
0.7593 Intermediate Similarity NPC92297
0.7593 Intermediate Similarity NPC310546
0.7593 Intermediate Similarity NPC320475
0.7593 Intermediate Similarity NPC469825
0.7593 Intermediate Similarity NPC473817
0.7593 Intermediate Similarity NPC233433
0.7593 Intermediate Similarity NPC94086
0.7593 Intermediate Similarity NPC321661
0.7593 Intermediate Similarity NPC240125
0.7593 Intermediate Similarity NPC220836
0.7576 Intermediate Similarity NPC477442
0.7576 Intermediate Similarity NPC477444
0.7576 Intermediate Similarity NPC477433
0.7573 Intermediate Similarity NPC253995
0.7573 Intermediate Similarity NPC38471
0.7573 Intermediate Similarity NPC98837
0.7573 Intermediate Similarity NPC209798
0.7573 Intermediate Similarity NPC28864
0.7573 Intermediate Similarity NPC471374
0.7573 Intermediate Similarity NPC211087

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472145 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
0.7714 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD6115 Approved
0.7419 Intermediate Similarity NPD6118 Approved
0.7419 Intermediate Similarity NPD6114 Approved
0.7419 Intermediate Similarity NPD6697 Approved
0.7312 Intermediate Similarity NPD6116 Phase 1
0.7281 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD6117 Approved
0.7182 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD1700 Approved
0.7097 Intermediate Similarity NPD3703 Phase 2
0.699 Remote Similarity NPD8034 Phase 2
0.699 Remote Similarity NPD8035 Phase 2
0.6989 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6923 Remote Similarity NPD8171 Discontinued
0.6917 Remote Similarity NPD8328 Phase 3
0.6907 Remote Similarity NPD6928 Phase 2
0.687 Remote Similarity NPD8133 Approved
0.6733 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7902 Approved
0.6667 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7507 Approved
0.664 Remote Similarity NPD7319 Approved
0.661 Remote Similarity NPD6940 Discontinued
0.6596 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6596 Remote Similarity NPD4809 Clinical (unspecified phase)
0.656 Remote Similarity NPD7736 Approved
0.6559 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6559 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6542 Remote Similarity NPD7748 Approved
0.6509 Remote Similarity NPD7515 Phase 2
0.65 Remote Similarity NPD1779 Approved
0.65 Remote Similarity NPD1780 Approved
0.6489 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6475 Remote Similarity NPD6921 Approved
0.6466 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6452 Remote Similarity NPD7492 Approved
0.6421 Remote Similarity NPD5777 Approved
0.64 Remote Similarity NPD6616 Approved
0.6393 Remote Similarity NPD6059 Approved
0.6393 Remote Similarity NPD6054 Approved
0.6392 Remote Similarity NPD3702 Approved
0.6389 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6389 Remote Similarity NPD7900 Approved
0.6383 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6373 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6373 Remote Similarity NPD3669 Approved
0.6349 Remote Similarity NPD8293 Discontinued
0.6349 Remote Similarity NPD7078 Approved
0.6348 Remote Similarity NPD6412 Phase 2
0.6316 Remote Similarity NPD4244 Approved
0.6316 Remote Similarity NPD4245 Approved
0.6311 Remote Similarity NPD7516 Approved
0.6306 Remote Similarity NPD7638 Approved
0.6293 Remote Similarity NPD7320 Approved
0.6293 Remote Similarity NPD6686 Approved
0.629 Remote Similarity NPD6370 Approved
0.6261 Remote Similarity NPD6008 Approved
0.6261 Remote Similarity NPD7128 Approved
0.6261 Remote Similarity NPD5739 Approved
0.6261 Remote Similarity NPD6402 Approved
0.6261 Remote Similarity NPD6675 Approved
0.625 Remote Similarity NPD7640 Approved
0.625 Remote Similarity NPD7639 Approved
0.625 Remote Similarity NPD6081 Approved
0.6239 Remote Similarity NPD6373 Approved
0.6239 Remote Similarity NPD6372 Approved
0.6237 Remote Similarity NPD4224 Phase 2
0.623 Remote Similarity NPD7328 Approved
0.623 Remote Similarity NPD7327 Approved
0.6218 Remote Similarity NPD6882 Approved
0.6211 Remote Similarity NPD3698 Phase 2
0.621 Remote Similarity NPD6016 Approved
0.621 Remote Similarity NPD8296 Approved
0.621 Remote Similarity NPD8380 Approved
0.621 Remote Similarity NPD6015 Approved
0.621 Remote Similarity NPD8378 Approved
0.621 Remote Similarity NPD8335 Approved
0.621 Remote Similarity NPD8379 Approved
0.6207 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6174 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6174 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6167 Remote Similarity NPD4632 Approved
0.616 Remote Similarity NPD5988 Approved
0.6154 Remote Similarity NPD6881 Approved
0.6154 Remote Similarity NPD6899 Approved
0.6148 Remote Similarity NPD6009 Approved
0.6147 Remote Similarity NPD6399 Phase 3
0.6146 Remote Similarity NPD4789 Approved
0.614 Remote Similarity NPD7632 Discontinued
0.6134 Remote Similarity NPD6650 Approved
0.6134 Remote Similarity NPD6649 Approved
0.6129 Remote Similarity NPD8377 Approved
0.6129 Remote Similarity NPD8294 Approved
0.6129 Remote Similarity NPD6319 Approved
0.6106 Remote Similarity NPD8418 Phase 2
0.6105 Remote Similarity NPD229 Approved
0.6105 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6105 Remote Similarity NPD5360 Phase 3
0.6083 Remote Similarity NPD8297 Approved
0.608 Remote Similarity NPD8516 Approved
0.608 Remote Similarity NPD8515 Approved
0.608 Remote Similarity NPD8517 Approved
0.608 Remote Similarity NPD8513 Phase 3
0.608 Remote Similarity NPD8033 Approved
0.6068 Remote Similarity NPD5697 Approved
0.6068 Remote Similarity NPD5701 Approved
0.605 Remote Similarity NPD7290 Approved
0.605 Remote Similarity NPD6883 Approved
0.605 Remote Similarity NPD7102 Approved
0.604 Remote Similarity NPD3671 Phase 1
0.6036 Remote Similarity NPD7991 Discontinued
0.6022 Remote Similarity NPD371 Approved
0.6 Remote Similarity NPD6869 Approved
0.6 Remote Similarity NPD8130 Phase 1
0.6 Remote Similarity NPD6617 Approved
0.6 Remote Similarity NPD6847 Approved
0.5966 Remote Similarity NPD6013 Approved
0.5966 Remote Similarity NPD6014 Approved
0.5966 Remote Similarity NPD6012 Approved
0.5957 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5923 Remote Similarity NPD6033 Approved
0.5887 Remote Similarity NPD7115 Discovery
0.5882 Remote Similarity NPD4802 Phase 2
0.5882 Remote Similarity NPD4238 Approved
0.5882 Remote Similarity NPD6011 Approved
0.5877 Remote Similarity NPD4225 Approved
0.5872 Remote Similarity NPD5328 Approved
0.5868 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5859 Remote Similarity NPD6067 Discontinued
0.5859 Remote Similarity NPD7604 Phase 2
0.5851 Remote Similarity NPD7909 Approved
0.5827 Remote Similarity NPD5983 Phase 2
0.5825 Remote Similarity NPD7645 Phase 2
0.58 Remote Similarity NPD1810 Approved
0.58 Remote Similarity NPD1811 Approved
0.5789 Remote Similarity NPD4755 Approved
0.5789 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5785 Remote Similarity NPD4634 Approved
0.5769 Remote Similarity NPD6336 Discontinued
0.5766 Remote Similarity NPD6411 Approved
0.5766 Remote Similarity NPD6079 Approved
0.5758 Remote Similarity NPD4758 Discontinued
0.5741 Remote Similarity NPD3618 Phase 1
0.5738 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5728 Remote Similarity NPD5364 Discontinued
0.5726 Remote Similarity NPD8085 Approved
0.5726 Remote Similarity NPD8083 Approved
0.5726 Remote Similarity NPD8139 Approved
0.5726 Remote Similarity NPD8138 Approved
0.5726 Remote Similarity NPD8086 Approved
0.5726 Remote Similarity NPD8084 Approved
0.5726 Remote Similarity NPD8082 Approved
0.5703 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5703 Remote Similarity NPD7503 Approved
0.5702 Remote Similarity NPD4697 Phase 3
0.569 Remote Similarity NPD4696 Approved
0.569 Remote Similarity NPD4700 Approved
0.569 Remote Similarity NPD5285 Approved
0.569 Remote Similarity NPD5286 Approved
0.568 Remote Similarity NPD6274 Approved
0.5678 Remote Similarity NPD8276 Approved
0.5678 Remote Similarity NPD8275 Approved
0.5669 Remote Similarity NPD7100 Approved
0.5669 Remote Similarity NPD7101 Approved
0.5652 Remote Similarity NPD6083 Phase 2
0.5652 Remote Similarity NPD6084 Phase 2
0.5636 Remote Similarity NPD7513 Clinical (unspecified phase)
0.563 Remote Similarity NPD8081 Approved
0.5614 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5606 Remote Similarity NPD8074 Phase 3

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3342052
ZINC  

Physicochemical Properties

Molecular Weight:  502.33
ALogP:  0.9603
MLogP:  4.1
XLogP:  5.569
# Rotatable Bonds:  10
Polar Surface Area:  96.22
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  7
# Heavy Atoms:  36

Download Data

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