Natural Product: NPC71541

Natural Product ID:  NPC71541
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C24H40O6
Standard InCHIKey:  YCGYYZXBHVNOIX-VBKRYCECSA-N
Standard InCHI:  InChI=1S/C24H40O6/c1-15-13-17(28-16(2)25)19-21(3,4)9-8-10-22(19,5)24(15)12-11-23(30-24)14-18(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[C@]21CC[C@@]1(O2)[C@H](C)C[C@H]([C@@H]2[C@]1(C)CCCC2(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
NPO15454 Vitex rotundifolia Species Lamiaceae Eukaryota fruits PMID[11975496]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT681 Cell Line PC-12 Rattus norvegicus GI50 > 5 ug/ml 23385212
NPT393 Cell Line HCT-116 Homo sapiens GI50 > 5 ug/ml 23385212

  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 NPC71541 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
0.9867 High Similarity NPC471216
0.9867 High Similarity NPC471217
0.9136 High Similarity NPC474008
0.9125 High Similarity NPC18953
0.9024 High Similarity NPC110365
0.9024 High Similarity NPC45833
0.9024 High Similarity NPC213658
0.9024 High Similarity NPC62202
0.8916 High Similarity NPC470872
0.8916 High Similarity NPC221993
0.8902 High Similarity NPC471410
0.8902 High Similarity NPC471411
0.878 High Similarity NPC235402
0.8625 High Similarity NPC475456
0.8506 High Similarity NPC35164
0.8506 High Similarity NPC475307
0.8434 Intermediate Similarity NPC65133
0.8354 Intermediate Similarity NPC107963
0.8333 Intermediate Similarity NPC266417
0.8315 Intermediate Similarity NPC21897
0.8313 Intermediate Similarity NPC474284
0.8313 Intermediate Similarity NPC474346
0.8313 Intermediate Similarity NPC474253
0.8313 Intermediate Similarity NPC475820
0.8313 Intermediate Similarity NPC213737
0.8293 Intermediate Similarity NPC470154
0.8272 Intermediate Similarity NPC477287
0.8222 Intermediate Similarity NPC145553
0.8205 Intermediate Similarity NPC123122
0.8193 Intermediate Similarity NPC208912
0.8193 Intermediate Similarity NPC2096
0.8193 Intermediate Similarity NPC477447
0.8193 Intermediate Similarity NPC477284
0.8193 Intermediate Similarity NPC477446
0.8193 Intermediate Similarity NPC470155
0.8171 Intermediate Similarity NPC472951
0.8171 Intermediate Similarity NPC472943
0.809 Intermediate Similarity NPC122083
0.809 Intermediate Similarity NPC182740
0.809 Intermediate Similarity NPC256104
0.809 Intermediate Similarity NPC211845
0.8072 Intermediate Similarity NPC470156
0.8046 Intermediate Similarity NPC471221
0.8043 Intermediate Similarity NPC292775
0.8023 Intermediate Similarity NPC268633
0.8022 Intermediate Similarity NPC238796
0.8022 Intermediate Similarity NPC237071
0.8022 Intermediate Similarity NPC203434
0.8022 Intermediate Similarity NPC475765
0.8022 Intermediate Similarity NPC475785
0.7978 Intermediate Similarity NPC475878
0.7975 Intermediate Similarity NPC476718
0.7952 Intermediate Similarity NPC134227
0.7935 Intermediate Similarity NPC113976
0.7935 Intermediate Similarity NPC198549
0.7927 Intermediate Similarity NPC177343
0.7927 Intermediate Similarity NPC272841
0.7889 Intermediate Similarity NPC12297
0.7882 Intermediate Similarity NPC241959
0.7849 Intermediate Similarity NPC471375
0.7849 Intermediate Similarity NPC209798
0.7849 Intermediate Similarity NPC471374
0.7816 Intermediate Similarity NPC477283
0.7816 Intermediate Similarity NPC107603
0.7816 Intermediate Similarity NPC215968
0.7816 Intermediate Similarity NPC155531
0.7802 Intermediate Similarity NPC151214
0.7802 Intermediate Similarity NPC191915
0.7791 Intermediate Similarity NPC471367
0.7766 Intermediate Similarity NPC471428
0.7766 Intermediate Similarity NPC51579
0.7766 Intermediate Similarity NPC470030
0.7766 Intermediate Similarity NPC471426
0.7766 Intermediate Similarity NPC471427
0.7765 Intermediate Similarity NPC286719
0.7765 Intermediate Similarity NPC477286
0.7753 Intermediate Similarity NPC82955
0.7738 Intermediate Similarity NPC186588
0.7727 Intermediate Similarity NPC161928
0.7727 Intermediate Similarity NPC210658
0.7717 Intermediate Similarity NPC57964
0.7717 Intermediate Similarity NPC94582
0.7701 Intermediate Similarity NPC290612
0.7684 Intermediate Similarity NPC472081
0.7684 Intermediate Similarity NPC108227
0.7684 Intermediate Similarity NPC475574
0.7684 Intermediate Similarity NPC476512
0.7683 Intermediate Similarity NPC136424
0.7674 Intermediate Similarity NPC111582
0.7674 Intermediate Similarity NPC477285
0.7654 Intermediate Similarity NPC308489
0.7654 Intermediate Similarity NPC55508
0.7647 Intermediate Similarity NPC190940
0.764 Intermediate Similarity NPC128475
0.764 Intermediate Similarity NPC476435
0.7634 Intermediate Similarity NPC156377
0.7634 Intermediate Similarity NPC252056
0.7619 Intermediate Similarity NPC474754
0.7614 Intermediate Similarity NPC471369
0.7604 Intermediate Similarity NPC470029
0.7604 Intermediate Similarity NPC310138
0.7604 Intermediate Similarity NPC134967
0.7604 Intermediate Similarity NPC114700
0.759 Intermediate Similarity NPC476719
0.7582 Intermediate Similarity NPC210759
0.7582 Intermediate Similarity NPC59006
0.7582 Intermediate Similarity NPC307167
0.7582 Intermediate Similarity NPC229801
0.7561 Intermediate Similarity NPC472950
0.7561 Intermediate Similarity NPC472952
0.7558 Intermediate Similarity NPC470611
0.7556 Intermediate Similarity NPC20822
0.7531 Intermediate Similarity NPC109510
0.7529 Intermediate Similarity NPC474714
0.7529 Intermediate Similarity NPC125366
0.7529 Intermediate Similarity NPC60568
0.7528 Intermediate Similarity NPC140446
0.7528 Intermediate Similarity NPC43912
0.7528 Intermediate Similarity NPC472396
0.7526 Intermediate Similarity NPC97260
0.7526 Intermediate Similarity NPC476837
0.7526 Intermediate Similarity NPC139181
0.75 Intermediate Similarity NPC475767
0.75 Intermediate Similarity NPC470623
0.75 Intermediate Similarity NPC252483
0.75 Intermediate Similarity NPC43463
0.75 Intermediate Similarity NPC119467
0.75 Intermediate Similarity NPC18724
0.75 Intermediate Similarity NPC167644
0.75 Intermediate Similarity NPC323231
0.75 Intermediate Similarity NPC311246
0.75 Intermediate Similarity NPC171741
0.75 Intermediate Similarity NPC224003
0.75 Intermediate Similarity NPC191345
0.7473 Intermediate Similarity NPC473542
0.7473 Intermediate Similarity NPC470114
0.7471 Intermediate Similarity NPC470070
0.7467 Intermediate Similarity NPC204173
0.7449 Intermediate Similarity NPC470043
0.7449 Intermediate Similarity NPC470060
0.7449 Intermediate Similarity NPC470059
0.7449 Intermediate Similarity NPC470062
0.7449 Intermediate Similarity NPC470058
0.7449 Intermediate Similarity NPC470057
0.7449 Intermediate Similarity NPC470061
0.7449 Intermediate Similarity NPC85593
0.7449 Intermediate Similarity NPC470064
0.7449 Intermediate Similarity NPC31430
0.7447 Intermediate Similarity NPC296936
0.7444 Intermediate Similarity NPC201607
0.7444 Intermediate Similarity NPC56777
0.7444 Intermediate Similarity NPC263079
0.7442 Intermediate Similarity NPC476494
0.7439 Intermediate Similarity NPC470151
0.7423 Intermediate Similarity NPC213528
0.7423 Intermediate Similarity NPC244969
0.7419 Intermediate Similarity NPC3538
0.7419 Intermediate Similarity NPC471373
0.7419 Intermediate Similarity NPC253611
0.7419 Intermediate Similarity NPC113500
0.7419 Intermediate Similarity NPC477224
0.7419 Intermediate Similarity NPC175
0.7419 Intermediate Similarity NPC267238
0.7419 Intermediate Similarity NPC252253
0.7419 Intermediate Similarity NPC45959
0.7419 Intermediate Similarity NPC148593
0.7419 Intermediate Similarity NPC305418
0.7419 Intermediate Similarity NPC30687
0.7419 Intermediate Similarity NPC77717
0.7416 Intermediate Similarity NPC477441
0.7416 Intermediate Similarity NPC114378
0.7416 Intermediate Similarity NPC471368
0.7416 Intermediate Similarity NPC131365
0.7416 Intermediate Similarity NPC103782
0.7412 Intermediate Similarity NPC476176
0.7391 Intermediate Similarity NPC473066
0.7391 Intermediate Similarity NPC149966
0.7391 Intermediate Similarity NPC216137
0.7391 Intermediate Similarity NPC5632
0.7386 Intermediate Similarity NPC474156
0.7386 Intermediate Similarity NPC79308
0.7374 Intermediate Similarity NPC291414
0.7368 Intermediate Similarity NPC470591
0.7368 Intermediate Similarity NPC472273
0.7363 Intermediate Similarity NPC131466
0.7356 Intermediate Similarity NPC154043
0.7356 Intermediate Similarity NPC202688
0.7356 Intermediate Similarity NPC216800
0.7356 Intermediate Similarity NPC60018
0.7349 Intermediate Similarity NPC186851
0.7342 Intermediate Similarity NPC476928
0.734 Intermediate Similarity NPC471429
0.734 Intermediate Similarity NPC473064
0.734 Intermediate Similarity NPC473065
0.734 Intermediate Similarity NPC471424
0.734 Intermediate Similarity NPC189575
0.734 Intermediate Similarity NPC471425
0.734 Intermediate Similarity NPC106701
0.734 Intermediate Similarity NPC473067
0.734 Intermediate Similarity NPC205129

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC71541 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
0.7284 Intermediate Similarity NPD2686 Approved
0.7284 Intermediate Similarity NPD2254 Approved
0.7284 Intermediate Similarity NPD2687 Approved
0.7128 Intermediate Similarity NPD8171 Discontinued
0.7079 Intermediate Similarity NPD3669 Approved
0.7079 Intermediate Similarity NPD3670 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD1780 Approved
0.7045 Intermediate Similarity NPD1779 Approved
0.6932 Remote Similarity NPD6928 Phase 2
0.6867 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6824 Remote Similarity NPD1810 Approved
0.6824 Remote Similarity NPD1811 Approved
0.6765 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6636 Remote Similarity NPD7327 Approved
0.6636 Remote Similarity NPD7328 Approved
0.6577 Remote Similarity NPD7516 Approved
0.6517 Remote Similarity NPD6697 Approved
0.6517 Remote Similarity NPD6114 Approved
0.6517 Remote Similarity NPD6118 Approved
0.6517 Remote Similarity NPD6115 Approved
0.6509 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6471 Remote Similarity NPD1700 Approved
0.6422 Remote Similarity NPD8133 Approved
0.6404 Remote Similarity NPD6116 Phase 1
0.6372 Remote Similarity NPD8377 Approved
0.6372 Remote Similarity NPD8294 Approved
0.6353 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6316 Remote Similarity NPD8380 Approved
0.6316 Remote Similarity NPD8296 Approved
0.6316 Remote Similarity NPD8033 Approved
0.6316 Remote Similarity NPD8335 Approved
0.6316 Remote Similarity NPD8379 Approved
0.6316 Remote Similarity NPD8378 Approved
0.6292 Remote Similarity NPD6117 Approved
0.6207 Remote Similarity NPD5777 Approved
0.6186 Remote Similarity NPD8293 Discontinued
0.6168 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6161 Remote Similarity NPD6940 Discontinued
0.6145 Remote Similarity NPD371 Approved
0.6139 Remote Similarity NPD7991 Discontinued
0.6134 Remote Similarity NPD7736 Approved
0.6121 Remote Similarity NPD6370 Approved
0.6111 Remote Similarity NPD6686 Approved
0.6111 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6106 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6102 Remote Similarity NPD7507 Approved
0.6067 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6055 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6047 Remote Similarity NPD229 Approved
0.6034 Remote Similarity NPD7503 Approved
0.6019 Remote Similarity NPD6412 Phase 2
0.6017 Remote Similarity NPD7492 Approved
0.6 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5966 Remote Similarity NPD6616 Approved
0.595 Remote Similarity NPD7319 Approved
0.5948 Remote Similarity NPD6054 Approved
0.5948 Remote Similarity NPD6059 Approved
0.5926 Remote Similarity NPD6008 Approved
0.5917 Remote Similarity NPD7078 Approved
0.5875 Remote Similarity NPD2267 Suspended
0.5842 Remote Similarity NPD8035 Phase 2
0.5842 Remote Similarity NPD8034 Phase 2
0.5833 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5833 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5824 Remote Similarity NPD3702 Approved
0.5824 Remote Similarity NPD3703 Phase 2
0.581 Remote Similarity NPD7638 Approved
0.5798 Remote Similarity NPD6067 Discontinued
0.5798 Remote Similarity NPD8328 Phase 3
0.5783 Remote Similarity NPD1145 Discontinued
0.5763 Remote Similarity NPD6016 Approved
0.5763 Remote Similarity NPD6015 Approved
0.5755 Remote Similarity NPD7640 Approved
0.5755 Remote Similarity NPD7639 Approved
0.5714 Remote Similarity NPD5988 Approved
0.5698 Remote Similarity NPD9496 Clinical (unspecified phase)
0.569 Remote Similarity NPD6009 Approved
0.5667 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5667 Remote Similarity NPD4808 Clinical (unspecified phase)
0.566 Remote Similarity NPD4225 Approved
0.5648 Remote Similarity NPD7632 Discontinued
0.5618 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5618 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5614 Remote Similarity NPD6882 Approved
0.5607 Remote Similarity NPD6648 Approved

Structure

External Identifiers

PubChem CID   11796606
ChEMBL   CHEMBL517633
ZINC  

Physicochemical Properties

Molecular Weight:  424.28
ALogP:  0.6557
MLogP:  3.44
XLogP:  5.002
# Rotatable Bonds:  11
Polar Surface Area:  63.22
# H-Bond Aceptor:  6
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  30

Download Data

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