Natural Product: NPC472675

Natural Product ID:  NPC472675
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C36H54O5
Standard InCHIKey:  ZZLKTEYLJWEXBS-DPAIRFDSSA-N
Standard InCHI:  InChI=1S/C36H54O5/c1-12-25(8)29(37)36-31-27(16-14-23(4)5)30(38)35(32(36)39,20-17-24(6)7)21-26(15-13-22(2)3)34(36,11)19-18-28(41-31)33(9,10)40/h13-14,17,25-26,28,40H,12,15-16,18-21H2,1-11H3/t25?,26-,28-,34+,35+,36-/m0/s1
Canonical SMILES:  CCC(C(=O)[C@]12C3=C(CC=C(C)C)C(=O)[C@@](C1=O)(CC=C(C)C)C[C@@H]([C@@]2(C)CC[C@H](O3)C(O)(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
NPT83 Cell Line MCF7 Homo sapiens IC50 = 11600 nM Open TG-GATES in vivo data: Hematology
NPT204 Individual Protein Acetylcholinesterase Homo sapiens IC50 = 37200 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens IC50 = 12600 nM 20188578
NPT116 Cell Line HL-60 Homo sapiens IC50 = 4700 nM 1965654
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 = 18200 nM 3735304
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 11000021

  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 NPC472675 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 NPC21681
0.9255 High Similarity NPC472728
0.9255 High Similarity NPC472727
0.9149 High Similarity NPC177680
0.9149 High Similarity NPC472729
0.9149 High Similarity NPC472730
0.9149 High Similarity NPC153776
0.9043 High Similarity NPC472731
0.9043 High Similarity NPC472732
0.8947 High Similarity NPC471330
0.8947 High Similarity NPC472687
0.8947 High Similarity NPC99657
0.8947 High Similarity NPC471331
0.8947 High Similarity NPC203388
0.8936 High Similarity NPC472734
0.8936 High Similarity NPC472733
0.8842 High Similarity NPC27105
0.8526 High Similarity NPC114162
0.8526 High Similarity NPC469819
0.8478 Intermediate Similarity NPC38885
0.8427 Intermediate Similarity NPC472684
0.8427 Intermediate Similarity NPC189237
0.8427 Intermediate Similarity NPC44963
0.8416 Intermediate Similarity NPC471333
0.8416 Intermediate Similarity NPC471332
0.7921 Intermediate Similarity NPC46761
0.79 Intermediate Similarity NPC473161
0.79 Intermediate Similarity NPC239895
0.7889 Intermediate Similarity NPC478247
0.7889 Intermediate Similarity NPC478246
0.7843 Intermediate Similarity NPC477870
0.7843 Intermediate Similarity NPC477871
0.7843 Intermediate Similarity NPC476213
0.7843 Intermediate Similarity NPC476246
0.7826 Intermediate Similarity NPC327002
0.78 Intermediate Similarity NPC135576
0.78 Intermediate Similarity NPC473164
0.78 Intermediate Similarity NPC93271
0.7789 Intermediate Similarity NPC477479
0.7789 Intermediate Similarity NPC477478
0.7789 Intermediate Similarity NPC229717
0.7788 Intermediate Similarity NPC13385
0.7778 Intermediate Similarity NPC325946
0.7778 Intermediate Similarity NPC318332
0.7767 Intermediate Similarity NPC476126
0.7767 Intermediate Similarity NPC476235
0.7767 Intermediate Similarity NPC473163
0.7755 Intermediate Similarity NPC296114
0.7755 Intermediate Similarity NPC471329
0.7745 Intermediate Similarity NPC54705
0.7723 Intermediate Similarity NPC124246
0.7714 Intermediate Similarity NPC292588
0.7708 Intermediate Similarity NPC99909
0.7685 Intermediate Similarity NPC324683
0.7684 Intermediate Similarity NPC79573
0.767 Intermediate Similarity NPC476134
0.767 Intermediate Similarity NPC101067
0.7653 Intermediate Similarity NPC280592
0.7653 Intermediate Similarity NPC253177
0.7653 Intermediate Similarity NPC472325
0.7653 Intermediate Similarity NPC213636
0.7647 Intermediate Similarity NPC147954
0.7642 Intermediate Similarity NPC473169
0.7634 Intermediate Similarity NPC116797
0.7629 Intermediate Similarity NPC143025
0.7624 Intermediate Similarity NPC471775
0.7624 Intermediate Similarity NPC91439
0.7619 Intermediate Similarity NPC40170
0.7609 Intermediate Similarity NPC327674
0.7609 Intermediate Similarity NPC28319
0.76 Intermediate Similarity NPC473172
0.76 Intermediate Similarity NPC124207
0.76 Intermediate Similarity NPC67831
0.76 Intermediate Similarity NPC477241
0.76 Intermediate Similarity NPC174051
0.7596 Intermediate Similarity NPC163249
0.7576 Intermediate Similarity NPC262870
0.7576 Intermediate Similarity NPC248913
0.7556 Intermediate Similarity NPC114236
0.7553 Intermediate Similarity NPC212083
0.7551 Intermediate Similarity NPC472688
0.7551 Intermediate Similarity NPC474570
0.7551 Intermediate Similarity NPC184663
0.7551 Intermediate Similarity NPC472676
0.7549 Intermediate Similarity NPC472689
0.7549 Intermediate Similarity NPC26413
0.7549 Intermediate Similarity NPC477267
0.7549 Intermediate Similarity NPC472690
0.7549 Intermediate Similarity NPC477268
0.7549 Intermediate Similarity NPC472074
0.7549 Intermediate Similarity NPC273269
0.7549 Intermediate Similarity NPC272451
0.7549 Intermediate Similarity NPC472073
0.7547 Intermediate Similarity NPC85529
0.7547 Intermediate Similarity NPC32006
0.7527 Intermediate Similarity NPC2482
0.7526 Intermediate Similarity NPC90652
0.7525 Intermediate Similarity NPC473170
0.7524 Intermediate Similarity NPC474330
0.7524 Intermediate Similarity NPC474207
0.7524 Intermediate Similarity NPC239716
0.75 Intermediate Similarity NPC275494
0.75 Intermediate Similarity NPC8518
0.75 Intermediate Similarity NPC241512
0.75 Intermediate Similarity NPC6185
0.75 Intermediate Similarity NPC323441
0.75 Intermediate Similarity NPC270155
0.75 Intermediate Similarity NPC132228
0.75 Intermediate Similarity NPC474807
0.75 Intermediate Similarity NPC263997
0.75 Intermediate Similarity NPC470257
0.75 Intermediate Similarity NPC475867
0.75 Intermediate Similarity NPC471409
0.75 Intermediate Similarity NPC321514
0.7477 Intermediate Similarity NPC247069
0.7475 Intermediate Similarity NPC476369
0.7475 Intermediate Similarity NPC113393
0.7475 Intermediate Similarity NPC476437
0.7474 Intermediate Similarity NPC64600
0.7453 Intermediate Similarity NPC470104
0.7451 Intermediate Similarity NPC476797
0.7451 Intermediate Similarity NPC8803
0.7451 Intermediate Similarity NPC269492
0.7449 Intermediate Similarity NPC470417
0.7449 Intermediate Similarity NPC185059
0.7449 Intermediate Similarity NPC475001
0.7449 Intermediate Similarity NPC474854
0.7444 Intermediate Similarity NPC470299
0.7429 Intermediate Similarity NPC473928
0.7426 Intermediate Similarity NPC212812
0.7426 Intermediate Similarity NPC472977
0.7426 Intermediate Similarity NPC293086
0.7426 Intermediate Similarity NPC74751
0.7426 Intermediate Similarity NPC472976
0.7423 Intermediate Similarity NPC475181
0.7423 Intermediate Similarity NPC470345
0.7423 Intermediate Similarity NPC262085
0.7423 Intermediate Similarity NPC158393
0.7423 Intermediate Similarity NPC203795
0.7423 Intermediate Similarity NPC473168
0.7423 Intermediate Similarity NPC194417
0.7423 Intermediate Similarity NPC324063
0.7407 Intermediate Similarity NPC475418
0.7407 Intermediate Similarity NPC318363
0.7407 Intermediate Similarity NPC473482
0.7404 Intermediate Similarity NPC110149
0.7404 Intermediate Similarity NPC167974
0.74 Intermediate Similarity NPC230064
0.74 Intermediate Similarity NPC116726
0.74 Intermediate Similarity NPC303697
0.74 Intermediate Similarity NPC19114
0.7396 Intermediate Similarity NPC214043
0.7396 Intermediate Similarity NPC85774
0.7396 Intermediate Similarity NPC156981
0.7396 Intermediate Similarity NPC476412
0.7396 Intermediate Similarity NPC473246
0.7391 Intermediate Similarity NPC197659
0.7383 Intermediate Similarity NPC472935
0.7379 Intermediate Similarity NPC89225
0.7379 Intermediate Similarity NPC53844
0.7379 Intermediate Similarity NPC474977
0.7374 Intermediate Similarity NPC477943
0.7374 Intermediate Similarity NPC474700
0.7374 Intermediate Similarity NPC32830
0.7368 Intermediate Similarity NPC103486
0.7368 Intermediate Similarity NPC469325
0.7368 Intermediate Similarity NPC477270
0.7368 Intermediate Similarity NPC129080
0.7368 Intermediate Similarity NPC477271
0.7368 Intermediate Similarity NPC477269
0.7358 Intermediate Similarity NPC90177
0.7358 Intermediate Similarity NPC320294
0.7358 Intermediate Similarity NPC475321
0.7353 Intermediate Similarity NPC108141
0.7347 Intermediate Similarity NPC472324
0.7347 Intermediate Similarity NPC476409
0.734 Intermediate Similarity NPC472948
0.734 Intermediate Similarity NPC306095
0.7339 Intermediate Similarity NPC250018
0.7339 Intermediate Similarity NPC475065
0.7339 Intermediate Similarity NPC87335
0.7333 Intermediate Similarity NPC115862
0.7333 Intermediate Similarity NPC9878
0.7333 Intermediate Similarity NPC476888
0.7333 Intermediate Similarity NPC93744
0.7327 Intermediate Similarity NPC141447
0.7327 Intermediate Similarity NPC476416
0.732 Intermediate Similarity NPC469948
0.7315 Intermediate Similarity NPC58370
0.7315 Intermediate Similarity NPC473284
0.7315 Intermediate Similarity NPC43285
0.7312 Intermediate Similarity NPC62336
0.7312 Intermediate Similarity NPC178852
0.7308 Intermediate Similarity NPC471582
0.73 Intermediate Similarity NPC469464
0.73 Intermediate Similarity NPC475823
0.73 Intermediate Similarity NPC474209
0.7297 Intermediate Similarity NPC193948
0.7297 Intermediate Similarity NPC234042
0.7297 Intermediate Similarity NPC152117

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472675 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
0.7426 Intermediate Similarity NPD7748 Approved
0.7216 Intermediate Similarity NPD3665 Phase 1
0.7216 Intermediate Similarity NPD3133 Approved
0.7216 Intermediate Similarity NPD3666 Approved
0.7212 Intermediate Similarity NPD7902 Approved
0.72 Intermediate Similarity NPD5328 Approved
0.7158 Intermediate Similarity NPD4695 Discontinued
0.7143 Intermediate Similarity NPD5696 Approved
0.7071 Intermediate Similarity NPD7146 Approved
0.7071 Intermediate Similarity NPD6409 Approved
0.7071 Intermediate Similarity NPD6684 Approved
0.7071 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD5330 Approved
0.7071 Intermediate Similarity NPD7521 Approved
0.7071 Intermediate Similarity NPD7334 Approved
0.7071 Intermediate Similarity NPD3618 Phase 1
0.7059 Intermediate Similarity NPD6079 Approved
0.7059 Intermediate Similarity NPD7515 Phase 2
0.7048 Intermediate Similarity NPD6083 Phase 2
0.7048 Intermediate Similarity NPD6084 Phase 2
0.7041 Intermediate Similarity NPD4786 Approved
0.703 Intermediate Similarity NPD4753 Phase 2
0.7019 Intermediate Similarity NPD5210 Approved
0.7019 Intermediate Similarity NPD4629 Approved
0.7019 Intermediate Similarity NPD5695 Phase 3
0.701 Intermediate Similarity NPD4221 Approved
0.701 Intermediate Similarity NPD4223 Phase 3
0.701 Intermediate Similarity NPD3667 Approved
0.7 Intermediate Similarity NPD6412 Phase 2
0.6991 Remote Similarity NPD8297 Approved
0.699 Remote Similarity NPD6399 Phase 3
0.697 Remote Similarity NPD5329 Approved
0.6931 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6931 Remote Similarity NPD6672 Approved
0.6931 Remote Similarity NPD6903 Approved
0.6931 Remote Similarity NPD5737 Approved
0.6923 Remote Similarity NPD7900 Approved
0.6923 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6923 Remote Similarity NPD5282 Discontinued
0.6909 Remote Similarity NPD6675 Approved
0.6909 Remote Similarity NPD7128 Approved
0.6909 Remote Similarity NPD5739 Approved
0.6909 Remote Similarity NPD6402 Approved
0.69 Remote Similarity NPD5279 Phase 3
0.6897 Remote Similarity NPD7115 Discovery
0.6893 Remote Similarity NPD6411 Approved
0.6887 Remote Similarity NPD4755 Approved
0.6869 Remote Similarity NPD4197 Approved
0.6827 Remote Similarity NPD4202 Approved
0.6814 Remote Similarity NPD4634 Approved
0.6792 Remote Similarity NPD4697 Phase 3
0.6792 Remote Similarity NPD5221 Approved
0.6792 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6792 Remote Similarity NPD5222 Approved
0.6786 Remote Similarity NPD7320 Approved
0.6786 Remote Similarity NPD6899 Approved
0.6786 Remote Similarity NPD6881 Approved
0.6771 Remote Similarity NPD3617 Approved
0.6759 Remote Similarity NPD5285 Approved
0.6759 Remote Similarity NPD4700 Approved
0.6759 Remote Similarity NPD5286 Approved
0.6759 Remote Similarity NPD4696 Approved
0.6754 Remote Similarity NPD8130 Phase 1
0.6733 Remote Similarity NPD4694 Approved
0.6733 Remote Similarity NPD4693 Phase 3
0.6733 Remote Similarity NPD5690 Phase 2
0.6733 Remote Similarity NPD4519 Discontinued
0.6733 Remote Similarity NPD4689 Approved
0.6733 Remote Similarity NPD5205 Approved
0.6733 Remote Similarity NPD4138 Approved
0.6733 Remote Similarity NPD5280 Approved
0.6733 Remote Similarity NPD4688 Approved
0.6733 Remote Similarity NPD4623 Approved
0.6733 Remote Similarity NPD4690 Approved
0.6729 Remote Similarity NPD5173 Approved
0.6726 Remote Similarity NPD6373 Approved
0.6726 Remote Similarity NPD6372 Approved
0.6723 Remote Similarity NPD6319 Approved
0.6723 Remote Similarity NPD6059 Approved
0.6723 Remote Similarity NPD6054 Approved
0.67 Remote Similarity NPD3668 Phase 3
0.6699 Remote Similarity NPD6673 Approved
0.6699 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6699 Remote Similarity NPD6904 Approved
0.6699 Remote Similarity NPD6101 Approved
0.6699 Remote Similarity NPD6080 Approved
0.6699 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6697 Remote Similarity NPD5223 Approved
0.6696 Remote Similarity NPD5697 Approved
0.6696 Remote Similarity NPD5701 Approved
0.6694 Remote Similarity NPD8328 Phase 3
0.6667 Remote Similarity NPD3573 Approved
0.6667 Remote Similarity NPD7331 Phase 2
0.6667 Remote Similarity NPD6883 Approved
0.6667 Remote Similarity NPD4225 Approved
0.6667 Remote Similarity NPD7102 Approved
0.6667 Remote Similarity NPD7290 Approved
0.6638 Remote Similarity NPD4632 Approved
0.6637 Remote Similarity NPD6011 Approved
0.6636 Remote Similarity NPD5225 Approved
0.6636 Remote Similarity NPD7732 Phase 3
0.6636 Remote Similarity NPD7614 Phase 1
0.6636 Remote Similarity NPD5224 Approved
0.6636 Remote Similarity NPD5226 Approved
0.6636 Remote Similarity NPD5211 Phase 2
0.6636 Remote Similarity NPD4633 Approved
0.6612 Remote Similarity NPD6370 Approved
0.6609 Remote Similarity NPD6847 Approved
0.6609 Remote Similarity NPD6869 Approved
0.6609 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6609 Remote Similarity NPD6650 Approved
0.6609 Remote Similarity NPD6617 Approved
0.6609 Remote Similarity NPD6649 Approved
0.66 Remote Similarity NPD4788 Approved
0.6579 Remote Similarity NPD6013 Approved
0.6579 Remote Similarity NPD6012 Approved
0.6579 Remote Similarity NPD6014 Approved
0.6577 Remote Similarity NPD5174 Approved
0.6577 Remote Similarity NPD4754 Approved
0.6577 Remote Similarity NPD5175 Approved
0.6571 Remote Similarity NPD5281 Approved
0.6571 Remote Similarity NPD6050 Approved
0.6571 Remote Similarity NPD5284 Approved
0.6556 Remote Similarity NPD7341 Phase 2
0.6552 Remote Similarity NPD6053 Discontinued
0.6552 Remote Similarity NPD6882 Approved
0.6542 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6532 Remote Similarity NPD8293 Discontinued
0.6529 Remote Similarity NPD6015 Approved
0.6529 Remote Similarity NPD6016 Approved
0.6518 Remote Similarity NPD5141 Approved
0.6509 Remote Similarity NPD5779 Approved
0.6509 Remote Similarity NPD5778 Approved
0.6504 Remote Similarity NPD7492 Approved
0.65 Remote Similarity NPD4752 Clinical (unspecified phase)
0.65 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6491 Remote Similarity NPD6686 Approved
0.648 Remote Similarity NPD7736 Approved
0.6476 Remote Similarity NPD5692 Phase 3
0.6475 Remote Similarity NPD5988 Approved
0.6465 Remote Similarity NPD8259 Clinical (unspecified phase)
0.646 Remote Similarity NPD4768 Approved
0.646 Remote Similarity NPD4767 Approved
0.6452 Remote Similarity NPD6616 Approved
0.6442 Remote Similarity NPD5208 Approved
0.6436 Remote Similarity NPD6110 Phase 1
0.6415 Remote Similarity NPD5694 Approved
0.6415 Remote Similarity NPD5693 Phase 1
0.6408 Remote Similarity NPD6098 Approved
0.64 Remote Similarity NPD7078 Approved
0.6389 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6379 Remote Similarity NPD6371 Approved
0.6364 Remote Similarity NPD4195 Approved
0.6364 Remote Similarity NPD7638 Approved
0.6349 Remote Similarity NPD6033 Approved
0.6348 Remote Similarity NPD4730 Approved
0.6348 Remote Similarity NPD4729 Approved
0.6348 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6348 Remote Similarity NPD5128 Approved
0.6339 Remote Similarity NPD5091 Approved
0.6333 Remote Similarity NPD6009 Approved
0.6321 Remote Similarity NPD4096 Approved
0.6321 Remote Similarity NPD5207 Approved
0.6316 Remote Similarity NPD6008 Approved
0.6311 Remote Similarity NPD1694 Approved
0.6306 Remote Similarity NPD7639 Approved
0.6306 Remote Similarity NPD7640 Approved
0.6293 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6293 Remote Similarity NPD4061 Clinical (unspecified phase)
0.629 Remote Similarity NPD7604 Phase 2
0.6281 Remote Similarity NPD6335 Approved
0.6277 Remote Similarity NPD4137 Phase 3
0.6262 Remote Similarity NPD7983 Approved
0.6262 Remote Similarity NPD8035 Phase 2
0.6262 Remote Similarity NPD8034 Phase 2
0.6261 Remote Similarity NPD7899 Clinical (unspecified phase)
0.626 Remote Similarity NPD5983 Phase 2
0.625 Remote Similarity NPD6868 Approved
0.625 Remote Similarity NPD6274 Approved
0.6239 Remote Similarity NPD5135 Approved
0.6239 Remote Similarity NPD5247 Approved
0.6239 Remote Similarity NPD5169 Approved
0.6239 Remote Similarity NPD5249 Phase 3
0.6239 Remote Similarity NPD5250 Approved
0.6239 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6239 Remote Similarity NPD5251 Approved
0.6239 Remote Similarity NPD5248 Approved
0.6238 Remote Similarity NPD4692 Approved
0.6238 Remote Similarity NPD5369 Approved
0.6238 Remote Similarity NPD4139 Approved
0.623 Remote Similarity NPD7100 Approved
0.623 Remote Similarity NPD7101 Approved
0.623 Remote Similarity NPD4522 Approved
0.6224 Remote Similarity NPD6933 Approved
0.6211 Remote Similarity NPD4747 Approved
0.6211 Remote Similarity NPD4691 Approved
0.6207 Remote Similarity NPD5168 Approved
0.6204 Remote Similarity NPD5133 Approved
0.62 Remote Similarity NPD7645 Phase 2
0.6198 Remote Similarity NPD6317 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581572
ZINC  

Physicochemical Properties

Molecular Weight:  566.40
ALogP:  3.7169
MLogP:  4.87
XLogP:  8.061
# Rotatable Bonds:  22
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  
Similar NPs/Drugs