Natural Product: NPC472685

Natural Product ID:  NPC472685
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C36H54O5
Standard InCHIKey:  GFZOJCUWHCAKMY-CEMVVXTDSA-N
Standard InCHI:  InChI=1S/C36H54O5/c1-12-27(10)29(37)35-31(39)34(21-18-26(8)9)30(38)33(20-17-25(6)7,36(35,40)41-34)22-28(16-15-24(4)5)32(35,11)19-13-14-23(2)3/h14-15,17-18,27-28,40H,12-13,16,19-22H2,1-11H3/t27?,28-,32+,33+,34+,35+,36?/m0/s1
Canonical SMILES:  CCC(C(=O)[C@@]12C(=O)[C@@]3(OC2(O)[C@@](C3=O)(C[C@@H]([C@@]1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=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
NPO19915 Hypericum henryi Species Hypericaceae Eukaryota Aerial parts Yunnan, China PMID[25871261]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM Open TG-GATES in vivo data: Organ Weight
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000 nM Open TG-GATES in vivo data: Biochemistry
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 40000 nM 21376582
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 1375626
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000 nM 23734721

  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 NPC472685 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 NPC472702
0.9892 High Similarity NPC474802
0.8137 Intermediate Similarity NPC46761
0.8037 Intermediate Similarity NPC220705
0.7843 Intermediate Similarity NPC269492
0.7757 Intermediate Similarity NPC32006
0.7757 Intermediate Similarity NPC85529
0.7732 Intermediate Similarity NPC472686
0.7732 Intermediate Similarity NPC290329
0.7658 Intermediate Similarity NPC193948
0.7647 Intermediate Similarity NPC293086
0.7615 Intermediate Similarity NPC469508
0.7547 Intermediate Similarity NPC323441
0.75 Intermediate Similarity NPC325769
0.75 Intermediate Similarity NPC188291
0.7478 Intermediate Similarity NPC318751
0.7453 Intermediate Similarity NPC472727
0.7453 Intermediate Similarity NPC472728
0.7451 Intermediate Similarity NPC327515
0.7449 Intermediate Similarity NPC251170
0.7431 Intermediate Similarity NPC472645
0.7431 Intermediate Similarity NPC471332
0.7431 Intermediate Similarity NPC471333
0.7429 Intermediate Similarity NPC472690
0.7429 Intermediate Similarity NPC470834
0.7429 Intermediate Similarity NPC477267
0.7429 Intermediate Similarity NPC472689
0.7429 Intermediate Similarity NPC477268
0.7414 Intermediate Similarity NPC268958
0.7404 Intermediate Similarity NPC134067
0.7387 Intermediate Similarity NPC23497
0.7358 Intermediate Similarity NPC177680
0.7358 Intermediate Similarity NPC472730
0.7358 Intermediate Similarity NPC472729
0.7358 Intermediate Similarity NPC153776
0.7353 Intermediate Similarity NPC263977
0.7333 Intermediate Similarity NPC272411
0.7333 Intermediate Similarity NPC223169
0.7328 Intermediate Similarity NPC297179
0.7315 Intermediate Similarity NPC163249
0.7308 Intermediate Similarity NPC477439
0.7304 Intermediate Similarity NPC207217
0.7304 Intermediate Similarity NPC270478
0.7297 Intermediate Similarity NPC29827
0.7297 Intermediate Similarity NPC469845
0.7295 Intermediate Similarity NPC476851
0.7292 Intermediate Similarity NPC28319
0.7281 Intermediate Similarity NPC326264
0.7281 Intermediate Similarity NPC472929
0.7273 Intermediate Similarity NPC469569
0.7265 Intermediate Similarity NPC472933
0.7264 Intermediate Similarity NPC254496
0.7264 Intermediate Similarity NPC472731
0.7264 Intermediate Similarity NPC273269
0.7264 Intermediate Similarity NPC285513
0.7264 Intermediate Similarity NPC472732
0.7263 Intermediate Similarity NPC266124
0.7241 Intermediate Similarity NPC472927
0.7238 Intermediate Similarity NPC477437
0.7238 Intermediate Similarity NPC477438
0.7236 Intermediate Similarity NPC476852
0.7222 Intermediate Similarity NPC115862
0.7222 Intermediate Similarity NPC472643
0.7217 Intermediate Similarity NPC247069
0.7212 Intermediate Similarity NPC477436
0.7212 Intermediate Similarity NPC477435
0.7207 Intermediate Similarity NPC220974
0.7203 Intermediate Similarity NPC472076
0.7203 Intermediate Similarity NPC472075
0.7196 Intermediate Similarity NPC471330
0.7196 Intermediate Similarity NPC471331
0.7196 Intermediate Similarity NPC203388
0.7196 Intermediate Similarity NPC109059
0.7196 Intermediate Similarity NPC288
0.7196 Intermediate Similarity NPC472687
0.7196 Intermediate Similarity NPC99657
0.7182 Intermediate Similarity NPC13385
0.7182 Intermediate Similarity NPC472228
0.7182 Intermediate Similarity NPC2436
0.7182 Intermediate Similarity NPC135854
0.7182 Intermediate Similarity NPC470251
0.7182 Intermediate Similarity NPC13149
0.7182 Intermediate Similarity NPC284865
0.7182 Intermediate Similarity NPC216245
0.7182 Intermediate Similarity NPC472227
0.7179 Intermediate Similarity NPC204552
0.7179 Intermediate Similarity NPC17772
0.7179 Intermediate Similarity NPC188667
0.7177 Intermediate Similarity NPC100390
0.7177 Intermediate Similarity NPC102316
0.7177 Intermediate Similarity NPC254614
0.717 Intermediate Similarity NPC121036
0.717 Intermediate Similarity NPC472733
0.717 Intermediate Similarity NPC472674
0.717 Intermediate Similarity NPC472734
0.7168 Intermediate Similarity NPC272898
0.7168 Intermediate Similarity NPC473036
0.7167 Intermediate Similarity NPC472078
0.7167 Intermediate Similarity NPC472077
0.7158 Intermediate Similarity NPC78935
0.7157 Intermediate Similarity NPC269677
0.7156 Intermediate Similarity NPC53222
0.7156 Intermediate Similarity NPC470840
0.7155 Intermediate Similarity NPC235539
0.7155 Intermediate Similarity NPC134869
0.7155 Intermediate Similarity NPC152199
0.7154 Intermediate Similarity NPC264192
0.7143 Intermediate Similarity NPC212812
0.7143 Intermediate Similarity NPC469844
0.7143 Intermediate Similarity NPC160413
0.7143 Intermediate Similarity NPC258674
0.7143 Intermediate Similarity NPC44963
0.7143 Intermediate Similarity NPC102822
0.7143 Intermediate Similarity NPC472684
0.7143 Intermediate Similarity NPC477046
0.7143 Intermediate Similarity NPC189237
0.713 Intermediate Similarity NPC472972
0.713 Intermediate Similarity NPC477091
0.713 Intermediate Similarity NPC474271
0.7129 Intermediate Similarity NPC6979
0.7129 Intermediate Similarity NPC477479
0.7129 Intermediate Similarity NPC477478
0.7117 Intermediate Similarity NPC475414
0.7117 Intermediate Similarity NPC173172
0.7117 Intermediate Similarity NPC475494
0.7117 Intermediate Similarity NPC292588
0.7105 Intermediate Similarity NPC43775
0.7105 Intermediate Similarity NPC34315
0.7105 Intermediate Similarity NPC38159
0.7103 Intermediate Similarity NPC27105
0.7094 Intermediate Similarity NPC27999
0.7094 Intermediate Similarity NPC477116
0.7094 Intermediate Similarity NPC472934
0.7094 Intermediate Similarity NPC97908
0.7094 Intermediate Similarity NPC287343
0.7094 Intermediate Similarity NPC122033
0.7094 Intermediate Similarity NPC470854
0.7094 Intermediate Similarity NPC474654
0.7091 Intermediate Similarity NPC320154
0.7091 Intermediate Similarity NPC33973
0.7091 Intermediate Similarity NPC474330
0.7091 Intermediate Similarity NPC90177
0.7091 Intermediate Similarity NPC470839
0.7091 Intermediate Similarity NPC474207
0.7091 Intermediate Similarity NPC179208
0.7091 Intermediate Similarity NPC275583
0.7091 Intermediate Similarity NPC70967
0.7091 Intermediate Similarity NPC194323
0.7087 Intermediate Similarity NPC472688
0.7087 Intermediate Similarity NPC472676
0.7075 Intermediate Similarity NPC31021
0.7075 Intermediate Similarity NPC316215
0.7075 Intermediate Similarity NPC248574
0.7073 Intermediate Similarity NPC476859
0.7069 Intermediate Similarity NPC18547
0.7069 Intermediate Similarity NPC117712
0.7069 Intermediate Similarity NPC474906
0.7069 Intermediate Similarity NPC473798
0.7064 Intermediate Similarity NPC475867
0.7064 Intermediate Similarity NPC473514
0.7064 Intermediate Similarity NPC270155
0.7064 Intermediate Similarity NPC124211
0.7063 Intermediate Similarity NPC242486
0.7063 Intermediate Similarity NPC15215
0.7059 Intermediate Similarity NPC112038
0.7059 Intermediate Similarity NPC230016
0.7059 Intermediate Similarity NPC171722
0.7059 Intermediate Similarity NPC38885
0.7054 Intermediate Similarity NPC475176
0.7054 Intermediate Similarity NPC3316
0.7054 Intermediate Similarity NPC144854
0.7049 Intermediate Similarity NPC225049
0.7043 Intermediate Similarity NPC89227
0.7043 Intermediate Similarity NPC151216
0.7043 Intermediate Similarity NPC170212
0.7043 Intermediate Similarity NPC265499
0.7043 Intermediate Similarity NPC147180
0.7043 Intermediate Similarity NPC264634
0.7043 Intermediate Similarity NPC101825
0.7043 Intermediate Similarity NPC205534
0.7043 Intermediate Similarity NPC17138
0.7043 Intermediate Similarity NPC215643
0.7043 Intermediate Similarity NPC221511
0.704 Intermediate Similarity NPC6274
0.704 Intermediate Similarity NPC33378
0.704 Intermediate Similarity NPC254146
0.7037 Intermediate Similarity NPC164349
0.7034 Intermediate Similarity NPC106644
0.7034 Intermediate Similarity NPC470776
0.703 Intermediate Similarity NPC79573
0.7027 Intermediate Similarity NPC137657
0.7027 Intermediate Similarity NPC118911
0.7027 Intermediate Similarity NPC40170
0.7027 Intermediate Similarity NPC96268
0.7018 Intermediate Similarity NPC163314
0.7018 Intermediate Similarity NPC470065
0.7016 Intermediate Similarity NPC476854
0.7009 Intermediate Similarity NPC328374
0.7009 Intermediate Similarity NPC120708
0.7009 Intermediate Similarity NPC259306

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472685 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
0.7203 Intermediate Similarity NPD6059 Approved
0.7203 Intermediate Similarity NPD6054 Approved
0.7143 Intermediate Similarity NPD7320 Approved
0.7117 Intermediate Similarity NPD6675 Approved
0.7117 Intermediate Similarity NPD7128 Approved
0.7117 Intermediate Similarity NPD5739 Approved
0.7117 Intermediate Similarity NPD6402 Approved
0.7083 Intermediate Similarity NPD6370 Approved
0.708 Intermediate Similarity NPD6373 Approved
0.708 Intermediate Similarity NPD6372 Approved
0.7043 Intermediate Similarity NPD6882 Approved
0.7 Intermediate Similarity NPD6015 Approved
0.7 Intermediate Similarity NPD6016 Approved
0.6992 Remote Similarity NPD8293 Discontinued
0.6991 Remote Similarity NPD6881 Approved
0.6991 Remote Similarity NPD6899 Approved
0.6967 Remote Similarity NPD7492 Approved
0.6957 Remote Similarity NPD6650 Approved
0.6957 Remote Similarity NPD6649 Approved
0.6957 Remote Similarity NPD8130 Phase 1
0.6942 Remote Similarity NPD5988 Approved
0.6935 Remote Similarity NPD7736 Approved
0.6911 Remote Similarity NPD6616 Approved
0.6903 Remote Similarity NPD5697 Approved
0.6903 Remote Similarity NPD5701 Approved
0.6897 Remote Similarity NPD8297 Approved
0.6887 Remote Similarity NPD6399 Phase 3
0.6881 Remote Similarity NPD5696 Approved
0.687 Remote Similarity NPD6883 Approved
0.687 Remote Similarity NPD7290 Approved
0.687 Remote Similarity NPD7102 Approved
0.6855 Remote Similarity NPD7078 Approved
0.6842 Remote Similarity NPD6011 Approved
0.6822 Remote Similarity NPD5282 Discontinued
0.681 Remote Similarity NPD6869 Approved
0.681 Remote Similarity NPD6847 Approved
0.681 Remote Similarity NPD6401 Clinical (unspecified phase)
0.681 Remote Similarity NPD6617 Approved
0.68 Remote Similarity NPD6033 Approved
0.6796 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6789 Remote Similarity NPD4755 Approved
0.6789 Remote Similarity NPD7902 Approved
0.6783 Remote Similarity NPD6012 Approved
0.6783 Remote Similarity NPD6013 Approved
0.6783 Remote Similarity NPD6014 Approved
0.6748 Remote Similarity NPD8328 Phase 3
0.6697 Remote Similarity NPD4697 Phase 3
0.6667 Remote Similarity NPD5286 Approved
0.6667 Remote Similarity NPD6008 Approved
0.6667 Remote Similarity NPD4700 Approved
0.6667 Remote Similarity NPD4696 Approved
0.6667 Remote Similarity NPD7748 Approved
0.6667 Remote Similarity NPD5285 Approved
0.6667 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6636 Remote Similarity NPD6084 Phase 2
0.6636 Remote Similarity NPD6083 Phase 2
0.6635 Remote Similarity NPD6098 Approved
0.6607 Remote Similarity NPD5223 Approved
0.6606 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6606 Remote Similarity NPD5695 Phase 3
0.6604 Remote Similarity NPD6904 Approved
0.6604 Remote Similarity NPD6673 Approved
0.6604 Remote Similarity NPD6080 Approved
0.6604 Remote Similarity NPD5328 Approved
0.6571 Remote Similarity NPD3573 Approved
0.6552 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6549 Remote Similarity NPD5225 Approved
0.6549 Remote Similarity NPD4633 Approved
0.6549 Remote Similarity NPD5226 Approved
0.6549 Remote Similarity NPD5224 Approved
0.6549 Remote Similarity NPD5211 Phase 2
0.6545 Remote Similarity NPD5222 Approved
0.6545 Remote Similarity NPD5221 Approved
0.6545 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6538 Remote Similarity NPD5329 Approved
0.6535 Remote Similarity NPD4695 Discontinued
0.6529 Remote Similarity NPD6009 Approved
0.6514 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6514 Remote Similarity NPD7900 Approved
0.6509 Remote Similarity NPD6672 Approved
0.6509 Remote Similarity NPD5737 Approved
0.6504 Remote Similarity NPD6319 Approved
0.6491 Remote Similarity NPD5174 Approved
0.6491 Remote Similarity NPD4754 Approved
0.6491 Remote Similarity NPD5175 Approved
0.6486 Remote Similarity NPD5173 Approved
0.6481 Remote Similarity NPD6050 Approved
0.6481 Remote Similarity NPD8035 Phase 2
0.6481 Remote Similarity NPD8034 Phase 2
0.6481 Remote Similarity NPD6411 Approved
0.6481 Remote Similarity NPD6079 Approved
0.6476 Remote Similarity NPD3618 Phase 1
0.6475 Remote Similarity NPD6335 Approved
0.6455 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6455 Remote Similarity NPD4629 Approved
0.6455 Remote Similarity NPD5210 Approved
0.6452 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6446 Remote Similarity NPD6274 Approved
0.6442 Remote Similarity NPD4197 Approved
0.6442 Remote Similarity NPD4786 Approved
0.6441 Remote Similarity NPD4634 Approved
0.6435 Remote Similarity NPD5141 Approved
0.6423 Remote Similarity NPD7101 Approved
0.6423 Remote Similarity NPD7100 Approved
0.6408 Remote Similarity NPD3667 Approved
0.6393 Remote Similarity NPD6317 Approved
0.6389 Remote Similarity NPD5692 Phase 3
0.6379 Remote Similarity NPD4767 Approved
0.6379 Remote Similarity NPD4768 Approved
0.6364 Remote Similarity NPD6001 Approved
0.6341 Remote Similarity NPD6314 Approved
0.6341 Remote Similarity NPD6313 Approved
0.633 Remote Similarity NPD7515 Phase 2
0.633 Remote Similarity NPD5281 Approved
0.633 Remote Similarity NPD5284 Approved
0.633 Remote Similarity NPD5693 Phase 1
0.633 Remote Similarity NPD5694 Approved
0.6321 Remote Similarity NPD4694 Approved
0.6321 Remote Similarity NPD5280 Approved
0.6321 Remote Similarity NPD5690 Phase 2
0.632 Remote Similarity NPD6908 Approved
0.632 Remote Similarity NPD6909 Approved
0.6311 Remote Similarity NPD6868 Approved
0.6296 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6296 Remote Similarity NPD4753 Phase 2
0.6296 Remote Similarity NPD6101 Approved
0.6296 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6283 Remote Similarity NPD4225 Approved
0.6281 Remote Similarity NPD4632 Approved
0.6273 Remote Similarity NPD4202 Approved
0.6271 Remote Similarity NPD5128 Approved
0.6271 Remote Similarity NPD4729 Approved
0.6271 Remote Similarity NPD4730 Approved
0.626 Remote Similarity NPD7115 Discovery
0.625 Remote Similarity NPD4223 Phase 3
0.625 Remote Similarity NPD4800 Clinical (unspecified phase)
0.625 Remote Similarity NPD4221 Approved
0.6239 Remote Similarity NPD5207 Approved
0.622 Remote Similarity NPD7604 Phase 2
0.619 Remote Similarity NPD5983 Phase 2
0.6186 Remote Similarity NPD6614 Approved
0.6176 Remote Similarity NPD3617 Approved
0.6174 Remote Similarity NPD1700 Approved
0.6167 Remote Similarity NPD5250 Approved
0.6167 Remote Similarity NPD5251 Approved
0.6167 Remote Similarity NPD5249 Phase 3
0.6167 Remote Similarity NPD5169 Approved
0.6167 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6167 Remote Similarity NPD5135 Approved
0.6167 Remote Similarity NPD5248 Approved
0.6167 Remote Similarity NPD5247 Approved
0.6154 Remote Similarity NPD5369 Approved
0.6132 Remote Similarity NPD3668 Phase 3
0.6126 Remote Similarity NPD5778 Approved
0.6126 Remote Similarity NPD5779 Approved
0.6124 Remote Similarity NPD6336 Discontinued
0.6121 Remote Similarity NPD5091 Approved
0.6116 Remote Similarity NPD5215 Approved
0.6116 Remote Similarity NPD5217 Approved
0.6116 Remote Similarity NPD5127 Approved
0.6116 Remote Similarity NPD5216 Approved
0.6107 Remote Similarity NPD7319 Approved
0.6083 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6063 Remote Similarity NPD8513 Phase 3
0.6063 Remote Similarity NPD8517 Approved
0.6063 Remote Similarity NPD8515 Approved
0.6063 Remote Similarity NPD8516 Approved
0.6058 Remote Similarity NPD7525 Registered
0.6055 Remote Similarity NPD6903 Approved
0.605 Remote Similarity NPD7899 Clinical (unspecified phase)
0.605 Remote Similarity NPD6412 Phase 2
0.6042 Remote Similarity NPD7331 Phase 2
0.6019 Remote Similarity NPD5786 Approved
0.6019 Remote Similarity NPD5205 Approved
0.6019 Remote Similarity NPD4688 Approved
0.6019 Remote Similarity NPD4623 Approved
0.6019 Remote Similarity NPD6409 Approved
0.6019 Remote Similarity NPD7521 Approved
0.6019 Remote Similarity NPD4690 Approved
0.6019 Remote Similarity NPD4519 Discontinued
0.6019 Remote Similarity NPD4689 Approved
0.6019 Remote Similarity NPD4693 Phase 3
0.6019 Remote Similarity NPD5279 Phase 3
0.6019 Remote Similarity NPD4138 Approved
0.6019 Remote Similarity NPD7334 Approved
0.6019 Remote Similarity NPD6684 Approved
0.6019 Remote Similarity NPD7146 Approved
0.6019 Remote Similarity NPD5330 Approved
0.6018 Remote Similarity NPD5654 Approved
0.6 Remote Similarity NPD7638 Approved
0.6 Remote Similarity NPD7507 Approved
0.6 Remote Similarity NPD5168 Approved
0.5981 Remote Similarity NPD3133 Approved
0.5981 Remote Similarity NPD3665 Phase 1
0.5981 Remote Similarity NPD3666 Approved
0.5969 Remote Similarity NPD6067 Discontinued
0.5968 Remote Similarity NPD5167 Approved
0.5965 Remote Similarity NPD7614 Phase 1
0.5948 Remote Similarity NPD7639 Approved
0.5948 Remote Similarity NPD7640 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581584
ZINC  

Physicochemical Properties

Molecular Weight:  566.40
ALogP:  4.9239
MLogP:  4.87
XLogP:  8.208
# Rotatable Bonds:  24
Polar Surface Area:  80.67
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  41

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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