Natural Product: NPC471217

Natural Product ID:  NPC471217
Common Name:   Vitextrifolin B
IUPAC Name:  
Synonyms:  
Molecular Formula:   C24H40O6
Standard InCHIKey:  LGITXCALUZAZQD-ZRRYVOMASA-N
Standard InCHI:  InChI=1S/C24H40O6/c1-15-8-9-17-21(3,4)18(28-16(2)25)10-11-22(17,5)24(15)13-12-23(30-24)14-19(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3/t15-,17+,18+,19-,20-,22+,23+,24-/m1/s1
Canonical SMILES:  CO[C@@H]1O[C@H]([C@@]2(C1)CC[C@@]1(O2)[C@H](C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)OC
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
NPO21373 Vitex trifolia Species Lamiaceae Eukaryota fruits PMID[23327905]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT994 Cell Line ZR-75-30 Homo sapiens IC50 < 5 ug/ml 24913558
NPT116 Cell Line HL-60 Homo sapiens IC50 < 5 ug/ml 22264149
NPT81 Cell Line A549 Homo sapiens IC50 < 5 ug/ml 20624681
NPT393 Cell Line HCT-116 Homo sapiens IC50 < 5 ug/ml 19546358

  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 NPC471217 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
1.0 High Similarity NPC471216
0.9867 High Similarity NPC71541
0.925 High Similarity NPC474008
0.9241 High Similarity NPC18953
0.9024 High Similarity NPC221993
0.9024 High Similarity NPC470872
0.8902 High Similarity NPC45833
0.8902 High Similarity NPC110365
0.8902 High Similarity NPC213658
0.8902 High Similarity NPC62202
0.8889 High Similarity NPC235402
0.878 High Similarity NPC471411
0.878 High Similarity NPC471410
0.8734 High Similarity NPC475456
0.8605 High Similarity NPC35164
0.8605 High Similarity NPC475307
0.8462 Intermediate Similarity NPC107963
0.8415 Intermediate Similarity NPC474253
0.8415 Intermediate Similarity NPC474284
0.8415 Intermediate Similarity NPC475820
0.8415 Intermediate Similarity NPC474346
0.8415 Intermediate Similarity NPC213737
0.8409 Intermediate Similarity NPC21897
0.8375 Intermediate Similarity NPC477287
0.8315 Intermediate Similarity NPC145553
0.8313 Intermediate Similarity NPC65133
0.8312 Intermediate Similarity NPC123122
0.8293 Intermediate Similarity NPC477284
0.8293 Intermediate Similarity NPC2096
0.8293 Intermediate Similarity NPC208912
0.8272 Intermediate Similarity NPC472943
0.8272 Intermediate Similarity NPC472951
0.8222 Intermediate Similarity NPC266417
0.8182 Intermediate Similarity NPC122083
0.8182 Intermediate Similarity NPC211845
0.8182 Intermediate Similarity NPC182740
0.8182 Intermediate Similarity NPC256104
0.8171 Intermediate Similarity NPC470154
0.8132 Intermediate Similarity NPC292775
0.8111 Intermediate Similarity NPC238796
0.8111 Intermediate Similarity NPC475785
0.8111 Intermediate Similarity NPC203434
0.8111 Intermediate Similarity NPC237071
0.8111 Intermediate Similarity NPC475765
0.8077 Intermediate Similarity NPC476718
0.8072 Intermediate Similarity NPC477447
0.8072 Intermediate Similarity NPC470155
0.8072 Intermediate Similarity NPC477446
0.8068 Intermediate Similarity NPC475878
0.8025 Intermediate Similarity NPC177343
0.8022 Intermediate Similarity NPC113976
0.8022 Intermediate Similarity NPC198549
0.7978 Intermediate Similarity NPC12297
0.7952 Intermediate Similarity NPC470156
0.7931 Intermediate Similarity NPC471221
0.7907 Intermediate Similarity NPC477283
0.7907 Intermediate Similarity NPC215968
0.7907 Intermediate Similarity NPC155531
0.7907 Intermediate Similarity NPC268633
0.7889 Intermediate Similarity NPC151214
0.7889 Intermediate Similarity NPC191915
0.7882 Intermediate Similarity NPC471367
0.7857 Intermediate Similarity NPC477286
0.7857 Intermediate Similarity NPC286719
0.7849 Intermediate Similarity NPC470030
0.7841 Intermediate Similarity NPC82955
0.7831 Intermediate Similarity NPC134227
0.7831 Intermediate Similarity NPC186588
0.7816 Intermediate Similarity NPC210658
0.7816 Intermediate Similarity NPC161928
0.7805 Intermediate Similarity NPC272841
0.7802 Intermediate Similarity NPC57964
0.7802 Intermediate Similarity NPC94582
0.7791 Intermediate Similarity NPC290612
0.7778 Intermediate Similarity NPC136424
0.7766 Intermediate Similarity NPC476512
0.7766 Intermediate Similarity NPC472081
0.7766 Intermediate Similarity NPC475574
0.7766 Intermediate Similarity NPC108227
0.7765 Intermediate Similarity NPC477285
0.7765 Intermediate Similarity NPC241959
0.7765 Intermediate Similarity NPC111582
0.775 Intermediate Similarity NPC308489
0.775 Intermediate Similarity NPC55508
0.7742 Intermediate Similarity NPC471374
0.7742 Intermediate Similarity NPC471375
0.7742 Intermediate Similarity NPC209798
0.7738 Intermediate Similarity NPC190940
0.7727 Intermediate Similarity NPC476435
0.7727 Intermediate Similarity NPC128475
0.7717 Intermediate Similarity NPC156377
0.7717 Intermediate Similarity NPC252056
0.7711 Intermediate Similarity NPC474754
0.7701 Intermediate Similarity NPC471369
0.7701 Intermediate Similarity NPC107603
0.7684 Intermediate Similarity NPC134967
0.7684 Intermediate Similarity NPC114700
0.7684 Intermediate Similarity NPC470029
0.7684 Intermediate Similarity NPC310138
0.7683 Intermediate Similarity NPC476719
0.7667 Intermediate Similarity NPC229801
0.7667 Intermediate Similarity NPC307167
0.7667 Intermediate Similarity NPC59006
0.7667 Intermediate Similarity NPC210759
0.766 Intermediate Similarity NPC51579
0.766 Intermediate Similarity NPC471427
0.766 Intermediate Similarity NPC471428
0.766 Intermediate Similarity NPC471426
0.7654 Intermediate Similarity NPC472952
0.7654 Intermediate Similarity NPC472950
0.7647 Intermediate Similarity NPC470611
0.764 Intermediate Similarity NPC20822
0.7619 Intermediate Similarity NPC60568
0.7619 Intermediate Similarity NPC474714
0.7614 Intermediate Similarity NPC140446
0.7614 Intermediate Similarity NPC43912
0.7614 Intermediate Similarity NPC472396
0.7604 Intermediate Similarity NPC97260
0.7604 Intermediate Similarity NPC476837
0.7604 Intermediate Similarity NPC139181
0.759 Intermediate Similarity NPC252483
0.759 Intermediate Similarity NPC191345
0.759 Intermediate Similarity NPC43463
0.7582 Intermediate Similarity NPC167644
0.7582 Intermediate Similarity NPC311246
0.7579 Intermediate Similarity NPC119467
0.7579 Intermediate Similarity NPC475767
0.7568 Intermediate Similarity NPC204173
0.7558 Intermediate Similarity NPC470070
0.7556 Intermediate Similarity NPC470114
0.7556 Intermediate Similarity NPC473542
0.7529 Intermediate Similarity NPC476494
0.7528 Intermediate Similarity NPC56777
0.7528 Intermediate Similarity NPC263079
0.7528 Intermediate Similarity NPC201607
0.7527 Intermediate Similarity NPC296936
0.7526 Intermediate Similarity NPC470064
0.7526 Intermediate Similarity NPC470061
0.7526 Intermediate Similarity NPC85593
0.7526 Intermediate Similarity NPC470062
0.7526 Intermediate Similarity NPC31430
0.7526 Intermediate Similarity NPC470060
0.7526 Intermediate Similarity NPC470057
0.7526 Intermediate Similarity NPC470058
0.7526 Intermediate Similarity NPC470043
0.7526 Intermediate Similarity NPC470059
0.75 Intermediate Similarity NPC113500
0.75 Intermediate Similarity NPC103782
0.75 Intermediate Similarity NPC45959
0.75 Intermediate Similarity NPC114378
0.75 Intermediate Similarity NPC305418
0.75 Intermediate Similarity NPC244969
0.75 Intermediate Similarity NPC252253
0.75 Intermediate Similarity NPC3538
0.75 Intermediate Similarity NPC30687
0.75 Intermediate Similarity NPC175
0.75 Intermediate Similarity NPC213528
0.75 Intermediate Similarity NPC477224
0.75 Intermediate Similarity NPC471368
0.75 Intermediate Similarity NPC476176
0.75 Intermediate Similarity NPC131365
0.7473 Intermediate Similarity NPC5632
0.7473 Intermediate Similarity NPC149966
0.7473 Intermediate Similarity NPC473066
0.7471 Intermediate Similarity NPC79308
0.7471 Intermediate Similarity NPC474156
0.7449 Intermediate Similarity NPC291414
0.7447 Intermediate Similarity NPC472273
0.7447 Intermediate Similarity NPC470591
0.7444 Intermediate Similarity NPC131466
0.7442 Intermediate Similarity NPC202688
0.7442 Intermediate Similarity NPC216800
0.7442 Intermediate Similarity NPC60018
0.7442 Intermediate Similarity NPC154043
0.7439 Intermediate Similarity NPC186851
0.7436 Intermediate Similarity NPC476928
0.7419 Intermediate Similarity NPC473065
0.7419 Intermediate Similarity NPC473067
0.7419 Intermediate Similarity NPC473064
0.7416 Intermediate Similarity NPC5943
0.7412 Intermediate Similarity NPC186594
0.7412 Intermediate Similarity NPC125366
0.7407 Intermediate Similarity NPC109510
0.7396 Intermediate Similarity NPC476838
0.7396 Intermediate Similarity NPC476839
0.7391 Intermediate Similarity NPC224003
0.7391 Intermediate Similarity NPC171741
0.7391 Intermediate Similarity NPC323231
0.7391 Intermediate Similarity NPC18724
0.7391 Intermediate Similarity NPC470623
0.7391 Intermediate Similarity NPC149400
0.7391 Intermediate Similarity NPC144790
0.7391 Intermediate Similarity NPC88962
0.7386 Intermediate Similarity NPC478111
0.7386 Intermediate Similarity NPC266651
0.7375 Intermediate Similarity NPC29005
0.7375 Intermediate Similarity NPC51956
0.7375 Intermediate Similarity NPC5209
0.7368 Intermediate Similarity NPC472144
0.7363 Intermediate Similarity NPC279329

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471217 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
0.7375 Intermediate Similarity NPD2686 Approved
0.7375 Intermediate Similarity NPD2687 Approved
0.7375 Intermediate Similarity NPD2254 Approved
0.7204 Intermediate Similarity NPD8171 Discontinued
0.7159 Intermediate Similarity NPD3670 Clinical (unspecified phase)
0.7159 Intermediate Similarity NPD3669 Approved
0.7126 Intermediate Similarity NPD1779 Approved
0.7126 Intermediate Similarity NPD1780 Approved
0.7011 Intermediate Similarity NPD6928 Phase 2
0.6905 Remote Similarity NPD1811 Approved
0.6905 Remote Similarity NPD1810 Approved
0.6832 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6747 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6591 Remote Similarity NPD6118 Approved
0.6591 Remote Similarity NPD6114 Approved
0.6591 Remote Similarity NPD6115 Approved
0.6591 Remote Similarity NPD6697 Approved
0.6571 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6545 Remote Similarity NPD7328 Approved
0.6545 Remote Similarity NPD7327 Approved
0.6486 Remote Similarity NPD7516 Approved
0.6481 Remote Similarity NPD8133 Approved
0.6477 Remote Similarity NPD6116 Phase 1
0.6429 Remote Similarity NPD8294 Approved
0.6429 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6429 Remote Similarity NPD8377 Approved
0.6373 Remote Similarity NPD1700 Approved
0.6372 Remote Similarity NPD8296 Approved
0.6372 Remote Similarity NPD8380 Approved
0.6372 Remote Similarity NPD8335 Approved
0.6372 Remote Similarity NPD8379 Approved
0.6372 Remote Similarity NPD8378 Approved
0.6372 Remote Similarity NPD8033 Approved
0.6364 Remote Similarity NPD6117 Approved
0.6279 Remote Similarity NPD5777 Approved
0.6239 Remote Similarity NPD8293 Discontinued
0.622 Remote Similarity NPD371 Approved
0.6216 Remote Similarity NPD6940 Discontinued
0.62 Remote Similarity NPD7991 Discontinued
0.6186 Remote Similarity NPD7736 Approved
0.6174 Remote Similarity NPD6370 Approved
0.6168 Remote Similarity NPD6686 Approved
0.6161 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6154 Remote Similarity NPD7507 Approved
0.6136 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6118 Remote Similarity NPD229 Approved
0.6087 Remote Similarity NPD7503 Approved
0.6075 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6075 Remote Similarity NPD6412 Phase 2
0.6068 Remote Similarity NPD7492 Approved
0.6019 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6017 Remote Similarity NPD6616 Approved
0.6 Remote Similarity NPD7319 Approved
0.6 Remote Similarity NPD6059 Approved
0.6 Remote Similarity NPD6054 Approved
0.5981 Remote Similarity NPD6008 Approved
0.5966 Remote Similarity NPD7078 Approved
0.5963 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5949 Remote Similarity NPD2267 Suspended
0.5909 Remote Similarity NPD5955 Clinical (unspecified phase)
0.59 Remote Similarity NPD8034 Phase 2
0.59 Remote Similarity NPD8035 Phase 2
0.5889 Remote Similarity NPD3703 Phase 2
0.5889 Remote Similarity NPD3702 Approved
0.5888 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5888 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5865 Remote Similarity NPD7638 Approved
0.5854 Remote Similarity NPD1145 Discontinued
0.5847 Remote Similarity NPD8328 Phase 3
0.5847 Remote Similarity NPD6067 Discontinued
0.5812 Remote Similarity NPD6015 Approved
0.5812 Remote Similarity NPD6016 Approved
0.581 Remote Similarity NPD7640 Approved
0.581 Remote Similarity NPD7639 Approved
0.5765 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5763 Remote Similarity NPD5988 Approved
0.5739 Remote Similarity NPD6009 Approved
0.573 Remote Similarity NPD4809 Clinical (unspecified phase)
0.573 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4225 Approved
0.5701 Remote Similarity NPD7632 Discontinued
0.5682 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5682 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5664 Remote Similarity NPD6882 Approved
0.5631 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5631 Remote Similarity NPD7900 Approved
0.5618 Remote Similarity NPD4787 Phase 1
0.5612 Remote Similarity NPD7520 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   71579298
ChEMBL   CHEMBL2391538
ZINC  

Physicochemical Properties

Molecular Weight:  424.28
ALogP:  0.8489
MLogP:  3.44
XLogP:  4.369
# Rotatable Bonds:  11
Polar Surface Area:  63.22
# H-Bond Aceptor:  6
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  30

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Biological Activities  
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