Natural Product: NPC123122

Natural Product ID:  NPC123122
Common Name:   n.a.
IUPAC Name:  
Synonyms:   (+)-Polyanthelin A
Molecular Formula:   C22H36O4
Standard InCHIKey:  XBXWRLRZRQRZHE-UDWPLSEGSA-N
Standard InCHI:  InChI=1S/C22H36O4/c1-13(2)15-8-11-21(5,25-14(3)23)18-16-12-20(4)9-7-10-22(6,26-20)19(24-16)17(15)18/h13,15-19H,7-12H2,1-6H3/t15-,16-,17-,18-,19-,20+,21-,22-/m1/s1
Canonical SMILES:  CC(=O)O[C@]1(C)CC[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@@]2(O[C@@](C1)(C)CCC2)C)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
NPO22114 Cladiella pachyclados Species Alcyoniidae Eukaryota Red Sea PMID[20420415]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT306 Cell Line PC-3 Homo sapiens IC50 = 52000 nM 15646539
NPT306 Cell Line PC-3 Homo sapiens IC50 = 19230784.45 nM 19651906

  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 NPC123122 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
0.942 High Similarity NPC476718
0.8904 High Similarity NPC476719
0.8514 High Similarity NPC136424
0.8312 Intermediate Similarity NPC471216
0.8312 Intermediate Similarity NPC471217
0.8312 Intermediate Similarity NPC472951
0.8312 Intermediate Similarity NPC472943
0.8289 Intermediate Similarity NPC252483
0.8289 Intermediate Similarity NPC191345
0.8289 Intermediate Similarity NPC43463
0.8228 Intermediate Similarity NPC476721
0.8205 Intermediate Similarity NPC71541
0.8205 Intermediate Similarity NPC470154
0.8182 Intermediate Similarity NPC477287
0.8101 Intermediate Similarity NPC477284
0.8101 Intermediate Similarity NPC470155
0.8101 Intermediate Similarity NPC477447
0.8101 Intermediate Similarity NPC477446
0.8077 Intermediate Similarity NPC186594
0.8025 Intermediate Similarity NPC476725
0.8025 Intermediate Similarity NPC476715
0.7975 Intermediate Similarity NPC211049
0.7975 Intermediate Similarity NPC119922
0.7975 Intermediate Similarity NPC470156
0.7975 Intermediate Similarity NPC116320
0.7927 Intermediate Similarity NPC471410
0.7927 Intermediate Similarity NPC476717
0.7927 Intermediate Similarity NPC471411
0.7927 Intermediate Similarity NPC214315
0.7901 Intermediate Similarity NPC18953
0.7901 Intermediate Similarity NPC65133
0.7875 Intermediate Similarity NPC216800
0.7778 Intermediate Similarity NPC470261
0.7778 Intermediate Similarity NPC127917
0.7763 Intermediate Similarity NPC55508
0.775 Intermediate Similarity NPC476494
0.7738 Intermediate Similarity NPC476724
0.7738 Intermediate Similarity NPC476723
0.7711 Intermediate Similarity NPC215968
0.7711 Intermediate Similarity NPC474008
0.7711 Intermediate Similarity NPC477283
0.7711 Intermediate Similarity NPC155531
0.7662 Intermediate Similarity NPC472952
0.7662 Intermediate Similarity NPC472950
0.7654 Intermediate Similarity NPC477286
0.7654 Intermediate Similarity NPC286719
0.7625 Intermediate Similarity NPC475456
0.7625 Intermediate Similarity NPC125366
0.7625 Intermediate Similarity NPC474714
0.7619 Intermediate Similarity NPC213658
0.7619 Intermediate Similarity NPC110365
0.7619 Intermediate Similarity NPC62202
0.7619 Intermediate Similarity NPC45833
0.76 Intermediate Similarity NPC29005
0.76 Intermediate Similarity NPC51956
0.76 Intermediate Similarity NPC5209
0.759 Intermediate Similarity NPC93616
0.7571 Intermediate Similarity NPC204173
0.7561 Intermediate Similarity NPC477285
0.7561 Intermediate Similarity NPC111582
0.7531 Intermediate Similarity NPC190940
0.7529 Intermediate Similarity NPC221993
0.7529 Intermediate Similarity NPC470872
0.7529 Intermediate Similarity NPC471221
0.75 Intermediate Similarity NPC246347
0.75 Intermediate Similarity NPC235196
0.75 Intermediate Similarity NPC476176
0.75 Intermediate Similarity NPC228593
0.75 Intermediate Similarity NPC475684
0.75 Intermediate Similarity NPC279260
0.7471 Intermediate Similarity NPC312805
0.7439 Intermediate Similarity NPC2096
0.7439 Intermediate Similarity NPC208912
0.7439 Intermediate Similarity NPC202688
0.7439 Intermediate Similarity NPC154043
0.7439 Intermediate Similarity NPC60018
0.7436 Intermediate Similarity NPC186851
0.7432 Intermediate Similarity NPC476928
0.7412 Intermediate Similarity NPC471377
0.7412 Intermediate Similarity NPC44538
0.7407 Intermediate Similarity NPC134227
0.7407 Intermediate Similarity NPC60568
0.7403 Intermediate Similarity NPC109510
0.7386 Intermediate Similarity NPC474379
0.7381 Intermediate Similarity NPC235402
0.7381 Intermediate Similarity NPC266651
0.7349 Intermediate Similarity NPC474284
0.7349 Intermediate Similarity NPC474346
0.7349 Intermediate Similarity NPC67158
0.7349 Intermediate Similarity NPC29342
0.7349 Intermediate Similarity NPC2572
0.7349 Intermediate Similarity NPC475820
0.7349 Intermediate Similarity NPC30102
0.7349 Intermediate Similarity NPC213737
0.7349 Intermediate Similarity NPC128816
0.7349 Intermediate Similarity NPC474253
0.7326 Intermediate Similarity NPC56777
0.7326 Intermediate Similarity NPC201607
0.7326 Intermediate Similarity NPC92370
0.7326 Intermediate Similarity NPC75443
0.7326 Intermediate Similarity NPC470260
0.7326 Intermediate Similarity NPC476435
0.7317 Intermediate Similarity NPC285480
0.7317 Intermediate Similarity NPC30443
0.7317 Intermediate Similarity NPC73515
0.7317 Intermediate Similarity NPC45256
0.7317 Intermediate Similarity NPC260977
0.7308 Intermediate Similarity NPC472944
0.7308 Intermediate Similarity NPC470151
0.7308 Intermediate Similarity NPC472945
0.7303 Intermediate Similarity NPC476716
0.7303 Intermediate Similarity NPC476722
0.7294 Intermediate Similarity NPC114378
0.7294 Intermediate Similarity NPC131365
0.7294 Intermediate Similarity NPC103782
0.7294 Intermediate Similarity NPC64862
0.7294 Intermediate Similarity NPC477441
0.7273 Intermediate Similarity NPC473066
0.7273 Intermediate Similarity NPC216137
0.7262 Intermediate Similarity NPC473299
0.7262 Intermediate Similarity NPC477434
0.725 Intermediate Similarity NPC143250
0.725 Intermediate Similarity NPC212453
0.7241 Intermediate Similarity NPC291875
0.7241 Intermediate Similarity NPC161560
0.7229 Intermediate Similarity NPC148740
0.7229 Intermediate Similarity NPC102156
0.7222 Intermediate Similarity NPC476720
0.7209 Intermediate Similarity NPC5943
0.7191 Intermediate Similarity NPC475307
0.7191 Intermediate Similarity NPC35164
0.7191 Intermediate Similarity NPC122083
0.7191 Intermediate Similarity NPC182740
0.7191 Intermediate Similarity NPC211845
0.7191 Intermediate Similarity NPC256104
0.7176 Intermediate Similarity NPC471379
0.7176 Intermediate Similarity NPC477445
0.7176 Intermediate Similarity NPC196911
0.716 Intermediate Similarity NPC471045
0.716 Intermediate Similarity NPC177343
0.716 Intermediate Similarity NPC272841
0.716 Intermediate Similarity NPC264610
0.7159 Intermediate Similarity NPC470114
0.7159 Intermediate Similarity NPC470262
0.7143 Intermediate Similarity NPC156377
0.7143 Intermediate Similarity NPC470070
0.7143 Intermediate Similarity NPC69953
0.7143 Intermediate Similarity NPC5958
0.7143 Intermediate Similarity NPC237071
0.7143 Intermediate Similarity NPC203434
0.7143 Intermediate Similarity NPC238796
0.7126 Intermediate Similarity NPC476379
0.7125 Intermediate Similarity NPC107963
0.7111 Intermediate Similarity NPC151214
0.7111 Intermediate Similarity NPC191915
0.7108 Intermediate Similarity NPC328639
0.7108 Intermediate Similarity NPC329490
0.7108 Intermediate Similarity NPC475743
0.7108 Intermediate Similarity NPC118116
0.7089 Intermediate Similarity NPC166250
0.7089 Intermediate Similarity NPC308489
0.7089 Intermediate Similarity NPC96759
0.7089 Intermediate Similarity NPC74639
0.7089 Intermediate Similarity NPC200167
0.7089 Intermediate Similarity NPC31046
0.7089 Intermediate Similarity NPC53868
0.7089 Intermediate Similarity NPC209666
0.7079 Intermediate Similarity NPC165180
0.7079 Intermediate Similarity NPC8729
0.7079 Intermediate Similarity NPC41838
0.7079 Intermediate Similarity NPC91251
0.7073 Intermediate Similarity NPC477282
0.7073 Intermediate Similarity NPC220379
0.7073 Intermediate Similarity NPC81074
0.7065 Intermediate Similarity NPC266417
0.7045 Intermediate Similarity NPC477440
0.7045 Intermediate Similarity NPC477443
0.7037 Intermediate Similarity NPC307865
0.7037 Intermediate Similarity NPC64081
0.7037 Intermediate Similarity NPC474574
0.7037 Intermediate Similarity NPC11907
0.7037 Intermediate Similarity NPC133596
0.7033 Intermediate Similarity NPC94582
0.7033 Intermediate Similarity NPC57964
0.7033 Intermediate Similarity NPC21897
0.7015 Intermediate Similarity NPC291724
0.7015 Intermediate Similarity NPC274261
0.7011 Intermediate Similarity NPC239938
0.7 Intermediate Similarity NPC478105
0.6989 Remote Similarity NPC471374
0.6989 Remote Similarity NPC209798
0.6989 Remote Similarity NPC470066
0.6989 Remote Similarity NPC470067
0.6989 Remote Similarity NPC471375
0.6988 Remote Similarity NPC186588
0.6977 Remote Similarity NPC290612
0.6966 Remote Similarity NPC477444
0.6966 Remote Similarity NPC477442
0.6966 Remote Similarity NPC477433
0.6966 Remote Similarity NPC18536

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC123122 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
0.76 Intermediate Similarity NPD2254 Approved
0.76 Intermediate Similarity NPD2686 Approved
0.76 Intermediate Similarity NPD2687 Approved
0.7349 Intermediate Similarity NPD3670 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD3669 Approved
0.7317 Intermediate Similarity NPD1779 Approved
0.7317 Intermediate Similarity NPD1780 Approved
0.7089 Intermediate Similarity NPD1810 Approved
0.7089 Intermediate Similarity NPD1811 Approved
0.7027 Intermediate Similarity NPD371 Approved
0.6709 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6548 Remote Similarity NPD6115 Approved
0.6548 Remote Similarity NPD6118 Approved
0.6548 Remote Similarity NPD6114 Approved
0.6548 Remote Similarity NPD6697 Approved
0.6429 Remote Similarity NPD6116 Phase 1
0.6395 Remote Similarity NPD6928 Phase 2
0.6375 Remote Similarity NPD4267 Clinical (unspecified phase)
0.631 Remote Similarity NPD6117 Approved
0.6277 Remote Similarity NPD8171 Discontinued
0.622 Remote Similarity NPD5777 Approved
0.6162 Remote Similarity NPD1700 Approved
0.6117 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6071 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6019 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6 Remote Similarity NPD3702 Approved
0.598 Remote Similarity NPD8170 Clinical (unspecified phase)
0.5905 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5905 Remote Similarity NPD4061 Clinical (unspecified phase)
0.59 Remote Similarity NPD6648 Approved
0.5875 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5862 Remote Similarity NPD8143 Approved
0.5862 Remote Similarity NPD8144 Approved
0.5854 Remote Similarity NPD229 Approved
0.5849 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5842 Remote Similarity NPD5344 Discontinued
0.5833 Remote Similarity NPD8133 Approved
0.5833 Remote Similarity NPD8034 Phase 2
0.5833 Remote Similarity NPD8035 Phase 2
0.5814 Remote Similarity NPD3703 Phase 2
0.58 Remote Similarity NPD7638 Approved
0.5769 Remote Similarity NPD6008 Approved
0.5769 Remote Similarity NPD1145 Discontinued
0.5766 Remote Similarity NPD7327 Approved
0.5766 Remote Similarity NPD7328 Approved
0.5743 Remote Similarity NPD7640 Approved
0.5743 Remote Similarity NPD7639 Approved
0.5735 Remote Similarity NPD367 Approved
0.5714 Remote Similarity NPD7516 Approved
0.5664 Remote Similarity NPD8377 Approved
0.5664 Remote Similarity NPD8294 Approved
0.5657 Remote Similarity NPD7991 Discontinued
0.5647 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5647 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5644 Remote Similarity NPD4225 Approved
0.5631 Remote Similarity NPD7632 Discontinued
0.5618 Remote Similarity NPD4238 Approved
0.5618 Remote Similarity NPD4802 Phase 2
0.5616 Remote Similarity NPD1400 Approved
0.5616 Remote Similarity NPD1399 Approved
0.5614 Remote Similarity NPD8380 Approved
0.5614 Remote Similarity NPD8296 Approved
0.5614 Remote Similarity NPD8379 Approved
0.5614 Remote Similarity NPD8378 Approved
0.5614 Remote Similarity NPD8033 Approved
0.5614 Remote Similarity NPD8335 Approved

Structure

External Identifiers

PubChem CID   12168107
ChEMBL   CHEMBL1096774
ZINC  

Physicochemical Properties

Molecular Weight:  364.26
ALogP:  0.6182
MLogP:  3.44
XLogP:  5.012
# Rotatable Bonds:  9
Polar Surface Area:  44.76
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  26

Download Data

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