Natural Product: NPC301666

Natural Product ID:  NPC301666
Common Name:   Ilekudinol A
IUPAC Name:  
Synonyms:  
Molecular Formula:   C29H42O4
Standard InCHIKey:  ATPPQNYORHPCJE-OUZPOPPESA-N
Standard InCHI:  InChI=1S/C29H42O4/c1-16-7-11-28-14-13-27(6)26(5)10-8-19-18(3)22(31)20(30)15-25(19,4)21(26)9-12-29(27,33-24(28)32)23(28)17(16)2/h9,12,16-17,19-23,30-31H,3,7-8,10-11,13-15H2,1-2,4-6H3/t16-,17+,19+,20-,21-,22-,23-,25+,26-,27+,28+,29+/m1/s1
Canonical SMILES:  C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(C=C[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)C[C@@H](O)[C@@H](C1=C)O)OC3=O
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
NPO33035 ilex kudincha Species Aquifoliaceae Eukaryota PMID[10425145]
NPO1963 Ilicis cornutae folium immayuri NA NA NA TCMSP*
NPO20508 Ilex kaushue Species Aquifoliaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3065 Individual Protein Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus IC50 = 154000 nM 10425145

  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 NPC301666 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
0.9293 High Similarity NPC235142
0.9286 High Similarity NPC234617
0.9286 High Similarity NPC124703
0.899 High Similarity NPC255589
0.899 High Similarity NPC259788
0.8911 High Similarity NPC233012
0.8911 High Similarity NPC54909
0.8889 High Similarity NPC158371
0.8889 High Similarity NPC207922
0.8889 High Similarity NPC259733
0.8878 High Similarity NPC87095
0.8878 High Similarity NPC91010
0.88 High Similarity NPC9613
0.88 High Similarity NPC247139
0.88 High Similarity NPC10057
0.8788 High Similarity NPC290481
0.8788 High Similarity NPC53565
0.8788 High Similarity NPC96916
0.8776 High Similarity NPC63118
0.8776 High Similarity NPC49776
0.8776 High Similarity NPC474436
0.8776 High Similarity NPC307335
0.8776 High Similarity NPC74855
0.8776 High Similarity NPC275809
0.8776 High Similarity NPC136313
0.87 High Similarity NPC230151
0.87 High Similarity NPC327179
0.87 High Similarity NPC116457
0.87 High Similarity NPC73004
0.87 High Similarity NPC173744
0.87 High Similarity NPC204961
0.8673 High Similarity NPC472149
0.8673 High Similarity NPC300351
0.8673 High Similarity NPC25299
0.8673 High Similarity NPC52021
0.8673 High Similarity NPC306541
0.8673 High Similarity NPC84319
0.8673 High Similarity NPC71074
0.8673 High Similarity NPC235884
0.8627 High Similarity NPC35239
0.8624 High Similarity NPC67259
0.8624 High Similarity NPC147912
0.8614 High Similarity NPC43686
0.8614 High Similarity NPC312075
0.8614 High Similarity NPC203343
0.86 High Similarity NPC198245
0.8586 High Similarity NPC474806
0.8586 High Similarity NPC118519
0.8586 High Similarity NPC158059
0.8586 High Similarity NPC133579
0.8586 High Similarity NPC202728
0.8571 High Similarity NPC80566
0.8571 High Similarity NPC474728
0.8571 High Similarity NPC49320
0.8544 High Similarity NPC256247
0.8529 High Similarity NPC271614
0.8529 High Similarity NPC29765
0.8529 High Similarity NPC111214
0.8529 High Similarity NPC174663
0.8529 High Similarity NPC188833
0.8529 High Similarity NPC164349
0.85 High Similarity NPC299996
0.85 High Similarity NPC88116
0.85 High Similarity NPC263548
0.85 High Similarity NPC188102
0.85 High Similarity NPC191412
0.85 High Similarity NPC282395
0.85 High Similarity NPC231063
0.85 High Similarity NPC20235
0.85 High Similarity NPC145667
0.85 High Similarity NPC296164
0.85 High Similarity NPC32407
0.85 High Similarity NPC6818
0.85 High Similarity NPC114159
0.8491 Intermediate Similarity NPC255387
0.8491 Intermediate Similarity NPC131665
0.8485 Intermediate Similarity NPC285184
0.8485 Intermediate Similarity NPC77099
0.8485 Intermediate Similarity NPC60755
0.8485 Intermediate Similarity NPC470590
0.8485 Intermediate Similarity NPC187722
0.8469 Intermediate Similarity NPC143232
0.8469 Intermediate Similarity NPC198664
0.8469 Intermediate Similarity NPC274330
0.8469 Intermediate Similarity NPC470588
0.8462 Intermediate Similarity NPC273668
0.8447 Intermediate Similarity NPC474190
0.8431 Intermediate Similarity NPC106112
0.8431 Intermediate Similarity NPC175351
0.8431 Intermediate Similarity NPC121402
0.8431 Intermediate Similarity NPC151681
0.8431 Intermediate Similarity NPC132753
0.8431 Intermediate Similarity NPC261935
0.8431 Intermediate Similarity NPC224356
0.8416 Intermediate Similarity NPC32118
0.8411 Intermediate Similarity NPC275539
0.8411 Intermediate Similarity NPC189075
0.84 Intermediate Similarity NPC229281
0.84 Intermediate Similarity NPC86368
0.84 Intermediate Similarity NPC169343
0.8384 Intermediate Similarity NPC7260
0.8384 Intermediate Similarity NPC198818
0.8384 Intermediate Similarity NPC18872
0.8384 Intermediate Similarity NPC120968
0.8384 Intermediate Similarity NPC113989
0.8384 Intermediate Similarity NPC120840
0.8384 Intermediate Similarity NPC227467
0.8384 Intermediate Similarity NPC470589
0.8384 Intermediate Similarity NPC290614
0.8384 Intermediate Similarity NPC291028
0.8384 Intermediate Similarity NPC111110
0.8384 Intermediate Similarity NPC126369
0.8384 Intermediate Similarity NPC273621
0.8384 Intermediate Similarity NPC76286
0.8384 Intermediate Similarity NPC210037
0.8384 Intermediate Similarity NPC477872
0.8381 Intermediate Similarity NPC36688
0.8378 Intermediate Similarity NPC64318
0.8367 Intermediate Similarity NPC246708
0.8367 Intermediate Similarity NPC474512
0.8367 Intermediate Similarity NPC290690
0.8367 Intermediate Similarity NPC470629
0.8367 Intermediate Similarity NPC182797
0.8367 Intermediate Similarity NPC17733
0.8367 Intermediate Similarity NPC473242
0.8367 Intermediate Similarity NPC40552
0.8367 Intermediate Similarity NPC52169
0.8367 Intermediate Similarity NPC181225
0.8365 Intermediate Similarity NPC303559
0.835 Intermediate Similarity NPC478056
0.8333 Intermediate Similarity NPC472216
0.8333 Intermediate Similarity NPC25848
0.8333 Intermediate Similarity NPC201657
0.8333 Intermediate Similarity NPC305464
0.8333 Intermediate Similarity NPC154526
0.8333 Intermediate Similarity NPC284828
0.8333 Intermediate Similarity NPC157113
0.8333 Intermediate Similarity NPC62516
0.8333 Intermediate Similarity NPC173905
0.8333 Intermediate Similarity NPC472362
0.8333 Intermediate Similarity NPC132824
0.8333 Intermediate Similarity NPC5475
0.8333 Intermediate Similarity NPC307282
0.8333 Intermediate Similarity NPC19376
0.8333 Intermediate Similarity NPC472363
0.8333 Intermediate Similarity NPC235053
0.8318 Intermediate Similarity NPC110496
0.8318 Intermediate Similarity NPC67321
0.8318 Intermediate Similarity NPC187435
0.8318 Intermediate Similarity NPC230541
0.8318 Intermediate Similarity NPC475176
0.8317 Intermediate Similarity NPC60692
0.8304 Intermediate Similarity NPC470493
0.8304 Intermediate Similarity NPC470492
0.8304 Intermediate Similarity NPC476965
0.8304 Intermediate Similarity NPC473590
0.8304 Intermediate Similarity NPC167606
0.8304 Intermediate Similarity NPC286528
0.8304 Intermediate Similarity NPC20302
0.8304 Intermediate Similarity NPC183580
0.8304 Intermediate Similarity NPC312824
0.8304 Intermediate Similarity NPC470959
0.8304 Intermediate Similarity NPC140055
0.8302 Intermediate Similarity NPC284865
0.83 Intermediate Similarity NPC38754
0.83 Intermediate Similarity NPC49420
0.83 Intermediate Similarity NPC105189
0.8288 Intermediate Similarity NPC110861
0.8286 Intermediate Similarity NPC283343
0.8286 Intermediate Similarity NPC258547
0.8286 Intermediate Similarity NPC476890
0.8283 Intermediate Similarity NPC290972
0.8283 Intermediate Similarity NPC64872
0.8283 Intermediate Similarity NPC25906
0.8283 Intermediate Similarity NPC293048
0.8283 Intermediate Similarity NPC59263
0.8283 Intermediate Similarity NPC130520
0.8283 Intermediate Similarity NPC270768
0.8283 Intermediate Similarity NPC30522
0.8283 Intermediate Similarity NPC281524
0.8283 Intermediate Similarity NPC121798
0.8283 Intermediate Similarity NPC61543
0.8283 Intermediate Similarity NPC263393
0.8283 Intermediate Similarity NPC225585
0.8283 Intermediate Similarity NPC127689
0.8283 Intermediate Similarity NPC234346
0.8269 Intermediate Similarity NPC473176
0.8265 Intermediate Similarity NPC171203
0.8265 Intermediate Similarity NPC130577
0.8265 Intermediate Similarity NPC68160
0.8265 Intermediate Similarity NPC98442
0.8265 Intermediate Similarity NPC142415
0.8265 Intermediate Similarity NPC88716
0.8265 Intermediate Similarity NPC51700
0.8265 Intermediate Similarity NPC18064
0.8265 Intermediate Similarity NPC102683
0.8265 Intermediate Similarity NPC242468
0.8265 Intermediate Similarity NPC307426
0.8265 Intermediate Similarity NPC293564
0.8252 Intermediate Similarity NPC187933

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC301666 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
0.8304 Intermediate Similarity NPD7115 Discovery
0.8137 Intermediate Similarity NPD7748 Approved
0.8119 Intermediate Similarity NPD7515 Phase 2
0.8077 Intermediate Similarity NPD7902 Approved
0.8 Intermediate Similarity NPD4225 Approved
0.7925 Intermediate Similarity NPD7640 Approved
0.7925 Intermediate Similarity NPD7639 Approved
0.783 Intermediate Similarity NPD7638 Approved
0.7788 Intermediate Similarity NPD7900 Approved
0.7788 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD6399 Phase 3
0.7596 Intermediate Similarity NPD8034 Phase 2
0.7596 Intermediate Similarity NPD8035 Phase 2
0.7525 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7522 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD1694 Approved
0.7304 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD7632 Discontinued
0.7282 Intermediate Similarity NPD3618 Phase 1
0.7281 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7281 Intermediate Similarity NPD6899 Approved
0.7281 Intermediate Similarity NPD6881 Approved
0.7273 Intermediate Similarity NPD8513 Phase 3
0.7273 Intermediate Similarity NPD8515 Approved
0.7273 Intermediate Similarity NPD8516 Approved
0.7273 Intermediate Similarity NPD7645 Phase 2
0.7273 Intermediate Similarity NPD8517 Approved
0.7257 Intermediate Similarity NPD7128 Approved
0.7257 Intermediate Similarity NPD6675 Approved
0.7257 Intermediate Similarity NPD6402 Approved
0.7257 Intermediate Similarity NPD5739 Approved
0.7255 Intermediate Similarity NPD4786 Approved
0.7241 Intermediate Similarity NPD6649 Approved
0.7241 Intermediate Similarity NPD6650 Approved
0.7228 Intermediate Similarity NPD3667 Approved
0.7217 Intermediate Similarity NPD6372 Approved
0.7217 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7217 Intermediate Similarity NPD6373 Approved
0.7193 Intermediate Similarity NPD5697 Approved
0.7179 Intermediate Similarity NPD8297 Approved
0.7177 Intermediate Similarity NPD7507 Approved
0.7155 Intermediate Similarity NPD7290 Approved
0.7155 Intermediate Similarity NPD6883 Approved
0.7155 Intermediate Similarity NPD7102 Approved
0.7143 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD7320 Approved
0.713 Intermediate Similarity NPD6686 Approved
0.713 Intermediate Similarity NPD6011 Approved
0.7119 Intermediate Similarity NPD8133 Approved
0.7103 Intermediate Similarity NPD6411 Approved
0.7103 Intermediate Similarity NPD6079 Approved
0.7094 Intermediate Similarity NPD8130 Phase 1
0.7094 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7094 Intermediate Similarity NPD6869 Approved
0.7094 Intermediate Similarity NPD6847 Approved
0.7094 Intermediate Similarity NPD6617 Approved
0.7091 Intermediate Similarity NPD6084 Phase 2
0.7091 Intermediate Similarity NPD6083 Phase 2
0.7083 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD5328 Approved
0.7069 Intermediate Similarity NPD6012 Approved
0.7069 Intermediate Similarity NPD6014 Approved
0.7069 Intermediate Similarity NPD6013 Approved
0.7064 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD3573 Approved
0.7043 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7043 Intermediate Similarity NPD5701 Approved
0.7037 Intermediate Similarity NPD5779 Approved
0.7037 Intermediate Similarity NPD5778 Approved
0.7034 Intermediate Similarity NPD6882 Approved
0.7016 Intermediate Similarity NPD8328 Phase 3
0.7008 Intermediate Similarity NPD7319 Approved
0.6992 Remote Similarity NPD8033 Approved
0.6991 Remote Similarity NPD5211 Phase 2
0.6975 Remote Similarity NPD4632 Approved
0.6967 Remote Similarity NPD7516 Approved
0.6957 Remote Similarity NPD6008 Approved
0.6952 Remote Similarity NPD6409 Approved
0.6952 Remote Similarity NPD7146 Approved
0.6952 Remote Similarity NPD7521 Approved
0.6952 Remote Similarity NPD5330 Approved
0.6952 Remote Similarity NPD6684 Approved
0.6952 Remote Similarity NPD7334 Approved
0.6949 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6916 Remote Similarity NPD6051 Approved
0.6916 Remote Similarity NPD6101 Approved
0.6916 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6916 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6911 Remote Similarity NPD8294 Approved
0.6911 Remote Similarity NPD8377 Approved
0.6903 Remote Similarity NPD5344 Discontinued
0.6885 Remote Similarity NPD7327 Approved
0.6885 Remote Similarity NPD7328 Approved
0.6881 Remote Similarity NPD4202 Approved
0.6875 Remote Similarity NPD5696 Approved
0.687 Remote Similarity NPD5141 Approved
0.6863 Remote Similarity NPD7525 Registered
0.6855 Remote Similarity NPD7503 Approved
0.6855 Remote Similarity NPD8379 Approved
0.6855 Remote Similarity NPD8296 Approved
0.6855 Remote Similarity NPD8335 Approved
0.6855 Remote Similarity NPD8378 Approved
0.6855 Remote Similarity NPD8380 Approved
0.6852 Remote Similarity NPD5785 Approved
0.6847 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6847 Remote Similarity NPD5222 Approved
0.6847 Remote Similarity NPD5221 Approved
0.6847 Remote Similarity NPD4697 Phase 3
0.6822 Remote Similarity NPD5737 Approved
0.6822 Remote Similarity NPD6903 Approved
0.6822 Remote Similarity NPD6672 Approved
0.6814 Remote Similarity NPD5285 Approved
0.6814 Remote Similarity NPD5286 Approved
0.6814 Remote Similarity NPD4696 Approved
0.6797 Remote Similarity NPD7736 Approved
0.6792 Remote Similarity NPD4519 Discontinued
0.6792 Remote Similarity NPD4623 Approved
0.6789 Remote Similarity NPD7637 Suspended
0.6789 Remote Similarity NPD5693 Phase 1
0.6786 Remote Similarity NPD4755 Approved
0.6786 Remote Similarity NPD5173 Approved
0.6774 Remote Similarity NPD6319 Approved
0.6762 Remote Similarity NPD3665 Phase 1
0.6762 Remote Similarity NPD3666 Approved
0.6762 Remote Similarity NPD3668 Phase 3
0.6762 Remote Similarity NPD3133 Approved
0.6757 Remote Similarity NPD5695 Phase 3
0.6754 Remote Similarity NPD5223 Approved
0.6752 Remote Similarity NPD6412 Phase 2
0.6748 Remote Similarity NPD6335 Approved
0.6721 Remote Similarity NPD6868 Approved
0.672 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6719 Remote Similarity NPD8074 Phase 3
0.6696 Remote Similarity NPD5225 Approved
0.6696 Remote Similarity NPD5224 Approved
0.6696 Remote Similarity NPD5226 Approved
0.6696 Remote Similarity NPD4633 Approved
0.6694 Remote Similarity NPD7100 Approved
0.6694 Remote Similarity NPD7101 Approved
0.6693 Remote Similarity NPD7492 Approved
0.6667 Remote Similarity NPD6009 Approved
0.6667 Remote Similarity NPD5362 Discontinued
0.6667 Remote Similarity NPD4700 Approved
0.6667 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6317 Approved
0.6667 Remote Similarity NPD6001 Approved
0.6667 Remote Similarity NPD7154 Phase 3
0.6641 Remote Similarity NPD6616 Approved
0.664 Remote Similarity NPD6054 Approved
0.6638 Remote Similarity NPD5174 Approved
0.6638 Remote Similarity NPD5175 Approved
0.6636 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6636 Remote Similarity NPD6098 Approved
0.6636 Remote Similarity NPD5284 Approved
0.6636 Remote Similarity NPD5281 Approved
0.6634 Remote Similarity NPD6117 Approved
0.6614 Remote Similarity NPD7604 Phase 2
0.6613 Remote Similarity NPD6313 Approved
0.6613 Remote Similarity NPD6314 Approved
0.6612 Remote Similarity NPD6053 Discontinued
0.6607 Remote Similarity NPD5210 Approved
0.6607 Remote Similarity NPD4629 Approved
0.6607 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6606 Remote Similarity NPD4753 Phase 2
0.6606 Remote Similarity NPD6904 Approved
0.6606 Remote Similarity NPD6673 Approved
0.6606 Remote Similarity NPD6080 Approved
0.6589 Remote Similarity NPD7078 Approved
0.6587 Remote Similarity NPD5983 Phase 2
0.6587 Remote Similarity NPD6921 Approved
0.6585 Remote Similarity NPD6274 Approved
0.6583 Remote Similarity NPD4634 Approved
0.6583 Remote Similarity NPD6371 Approved
0.6574 Remote Similarity NPD7524 Approved
0.6571 Remote Similarity NPD4269 Approved
0.6571 Remote Similarity NPD4270 Approved
0.6569 Remote Similarity NPD6116 Phase 1
0.6545 Remote Similarity NPD46 Approved
0.6545 Remote Similarity NPD6698 Approved
0.6545 Remote Similarity NPD5207 Approved
0.6535 Remote Similarity NPD8039 Approved
0.6535 Remote Similarity NPD6942 Approved
0.6535 Remote Similarity NPD7339 Approved
0.6535 Remote Similarity NPD6370 Approved
0.6522 Remote Similarity NPD6648 Approved
0.6512 Remote Similarity NPD6336 Discontinued
0.6508 Remote Similarity NPD6059 Approved
0.6505 Remote Similarity NPD6697 Approved
0.6505 Remote Similarity NPD6115 Approved
0.6505 Remote Similarity NPD6118 Approved
0.6505 Remote Similarity NPD6114 Approved
0.6496 Remote Similarity NPD4754 Approved
0.6481 Remote Similarity NPD5786 Approved
0.6476 Remote Similarity NPD5369 Approved
0.6471 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6466 Remote Similarity NPD4159 Approved
0.6462 Remote Similarity NPD8293 Discontinued
0.6457 Remote Similarity NPD6908 Approved
0.6457 Remote Similarity NPD6015 Approved

Structure

External Identifiers

PubChem CID   10718549
ChEMBL   CHEMBL492155
ZINC  

Physicochemical Properties

Molecular Weight:  454.31
ALogP:  0.8558
MLogP:  4.21
XLogP:  6.022
# Rotatable Bonds:  7
Polar Surface Area:  66.76
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  6
# Heavy Atoms:  33

Download Data

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