Natural Product: NPC474743

Natural Product ID:  NPC474743
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H32O
Standard InCHIKey:  BYNLGAZDLCEGRX-TUKTXDRWSA-N
Standard InCHI:  InChI=1S/C20H32O/c1-18(2)8-4-9-19(3)16(18)7-10-20-11-14(5-6-17(19)20)15(12-20)13-21/h12,14,16-17,21H,4-11,13H2,1-3H3/t14-,16+,17-,19+,20-/m0/s1
Canonical SMILES:  OCC1=C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)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
NPO33321 aristolochia constricta Species Aristolochiaceae Eukaryota PMID[18570470]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT548 Tissue Ileum Cavia porcellus Inhibition = 34.1 % 10.6019/CHEMBL1201861
NPT548 Tissue Ileum Cavia porcellus Inhibition > 100 % 10.6019/CHEMBL1201861

  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 NPC474743 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
0.9028 High Similarity NPC247325
0.9028 High Similarity NPC244488
0.8971 High Similarity NPC69649
0.8971 High Similarity NPC68703
0.8841 High Similarity NPC160209
0.8784 High Similarity NPC11908
0.8767 High Similarity NPC470749
0.8696 High Similarity NPC197805
0.8667 High Similarity NPC209430
0.8667 High Similarity NPC143182
0.8667 High Similarity NPC84694
0.8667 High Similarity NPC109546
0.8667 High Similarity NPC28862
0.8667 High Similarity NPC81306
0.8667 High Similarity NPC47982
0.8667 High Similarity NPC30986
0.8649 High Similarity NPC470711
0.8649 High Similarity NPC470758
0.8592 High Similarity NPC34834
0.8571 High Similarity NPC296701
0.8571 High Similarity NPC218616
0.8553 High Similarity NPC234193
0.8551 High Similarity NPC222366
0.8551 High Similarity NPC286669
0.8551 High Similarity NPC476039
0.8533 High Similarity NPC312328
0.8533 High Similarity NPC474216
0.8514 High Similarity NPC237460
0.8493 Intermediate Similarity NPC469534
0.8493 Intermediate Similarity NPC469533
0.8493 Intermediate Similarity NPC469593
0.8493 Intermediate Similarity NPC476366
0.8493 Intermediate Similarity NPC201048
0.8462 Intermediate Similarity NPC215893
0.8442 Intermediate Similarity NPC23852
0.8442 Intermediate Similarity NPC209620
0.8442 Intermediate Similarity NPC264245
0.8429 Intermediate Similarity NPC171225
0.8421 Intermediate Similarity NPC472463
0.8406 Intermediate Similarity NPC476737
0.8406 Intermediate Similarity NPC27243
0.84 Intermediate Similarity NPC91594
0.8378 Intermediate Similarity NPC22105
0.8378 Intermediate Similarity NPC257347
0.8378 Intermediate Similarity NPC230301
0.8378 Intermediate Similarity NPC285893
0.8378 Intermediate Similarity NPC28657
0.8378 Intermediate Similarity NPC304309
0.8378 Intermediate Similarity NPC136188
0.8378 Intermediate Similarity NPC134847
0.8378 Intermediate Similarity NPC141071
0.8378 Intermediate Similarity NPC162742
0.8378 Intermediate Similarity NPC288035
0.8378 Intermediate Similarity NPC471723
0.8378 Intermediate Similarity NPC32832
0.8333 Intermediate Similarity NPC101462
0.8333 Intermediate Similarity NPC189972
0.8333 Intermediate Similarity NPC50964
0.8333 Intermediate Similarity NPC49964
0.8312 Intermediate Similarity NPC164840
0.8312 Intermediate Similarity NPC295131
0.8312 Intermediate Similarity NPC209944
0.8312 Intermediate Similarity NPC241290
0.831 Intermediate Similarity NPC216460
0.831 Intermediate Similarity NPC32055
0.8289 Intermediate Similarity NPC285761
0.8289 Intermediate Similarity NPC302041
0.8289 Intermediate Similarity NPC477514
0.8289 Intermediate Similarity NPC167037
0.8289 Intermediate Similarity NPC83351
0.8289 Intermediate Similarity NPC85346
0.8289 Intermediate Similarity NPC6978
0.8289 Intermediate Similarity NPC473943
0.8289 Intermediate Similarity NPC244385
0.8289 Intermediate Similarity NPC167891
0.8289 Intermediate Similarity NPC65897
0.8289 Intermediate Similarity NPC138621
0.8286 Intermediate Similarity NPC149680
0.8267 Intermediate Similarity NPC321381
0.8267 Intermediate Similarity NPC300324
0.8267 Intermediate Similarity NPC129165
0.8267 Intermediate Similarity NPC321016
0.8267 Intermediate Similarity NPC134330
0.8267 Intermediate Similarity NPC107059
0.8267 Intermediate Similarity NPC240604
0.8267 Intermediate Similarity NPC189883
0.8267 Intermediate Similarity NPC113733
0.8243 Intermediate Similarity NPC100334
0.8243 Intermediate Similarity NPC306727
0.8228 Intermediate Similarity NPC317458
0.8228 Intermediate Similarity NPC474634
0.8228 Intermediate Similarity NPC475789
0.8228 Intermediate Similarity NPC82623
0.8219 Intermediate Similarity NPC164045
0.8205 Intermediate Similarity NPC47761
0.8205 Intermediate Similarity NPC474731
0.8205 Intermediate Similarity NPC474683
0.8205 Intermediate Similarity NPC474759
0.8205 Intermediate Similarity NPC474752
0.8205 Intermediate Similarity NPC7505
0.8205 Intermediate Similarity NPC82986
0.8194 Intermediate Similarity NPC474248
0.8182 Intermediate Similarity NPC80530
0.8182 Intermediate Similarity NPC273410
0.8169 Intermediate Similarity NPC114651
0.8158 Intermediate Similarity NPC318495
0.8158 Intermediate Similarity NPC198968
0.8158 Intermediate Similarity NPC34019
0.8158 Intermediate Similarity NPC155986
0.8143 Intermediate Similarity NPC19569
0.8143 Intermediate Similarity NPC163678
0.8133 Intermediate Similarity NPC185536
0.8133 Intermediate Similarity NPC471468
0.8125 Intermediate Similarity NPC185568
0.8125 Intermediate Similarity NPC205845
0.8125 Intermediate Similarity NPC474047
0.8108 Intermediate Similarity NPC471799
0.8108 Intermediate Similarity NPC474140
0.8108 Intermediate Similarity NPC182717
0.8108 Intermediate Similarity NPC472506
0.8101 Intermediate Similarity NPC87489
0.8101 Intermediate Similarity NPC470049
0.8101 Intermediate Similarity NPC202389
0.8101 Intermediate Similarity NPC248886
0.8082 Intermediate Similarity NPC145498
0.8082 Intermediate Similarity NPC475728
0.8077 Intermediate Similarity NPC13554
0.8077 Intermediate Similarity NPC236237
0.8077 Intermediate Similarity NPC102253
0.8077 Intermediate Similarity NPC322313
0.8056 Intermediate Similarity NPC96484
0.8056 Intermediate Similarity NPC94192
0.8056 Intermediate Similarity NPC208999
0.8052 Intermediate Similarity NPC318136
0.8052 Intermediate Similarity NPC476314
0.8052 Intermediate Similarity NPC76931
0.8052 Intermediate Similarity NPC307965
0.8052 Intermediate Similarity NPC477522
0.8052 Intermediate Similarity NPC87604
0.8052 Intermediate Similarity NPC18603
0.8028 Intermediate Similarity NPC476406
0.8028 Intermediate Similarity NPC279434
0.8028 Intermediate Similarity NPC202017
0.8026 Intermediate Similarity NPC106364
0.8026 Intermediate Similarity NPC120098
0.8026 Intermediate Similarity NPC265328
0.8026 Intermediate Similarity NPC253190
0.8026 Intermediate Similarity NPC27765
0.8026 Intermediate Similarity NPC470362
0.8026 Intermediate Similarity NPC290598
0.8026 Intermediate Similarity NPC122418
0.8026 Intermediate Similarity NPC46160
0.8026 Intermediate Similarity NPC96319
0.8026 Intermediate Similarity NPC30590
0.8026 Intermediate Similarity NPC202642
0.8025 Intermediate Similarity NPC274448
0.8025 Intermediate Similarity NPC471224
0.8025 Intermediate Similarity NPC266511
0.8 Intermediate Similarity NPC134481
0.8 Intermediate Similarity NPC470558
0.8 Intermediate Similarity NPC476736
0.8 Intermediate Similarity NPC471797
0.8 Intermediate Similarity NPC107540
0.8 Intermediate Similarity NPC470384
0.7975 Intermediate Similarity NPC476646
0.7973 Intermediate Similarity NPC111234
0.7973 Intermediate Similarity NPC242001
0.7973 Intermediate Similarity NPC167706
0.7952 Intermediate Similarity NPC67872
0.7949 Intermediate Similarity NPC328714
0.7949 Intermediate Similarity NPC1319
0.7945 Intermediate Similarity NPC471560
0.7927 Intermediate Similarity NPC6391
0.7927 Intermediate Similarity NPC139724
0.7927 Intermediate Similarity NPC152808
0.7927 Intermediate Similarity NPC293287
0.7927 Intermediate Similarity NPC261266
0.7922 Intermediate Similarity NPC331618
0.7922 Intermediate Similarity NPC212241
0.7922 Intermediate Similarity NPC257191
0.7922 Intermediate Similarity NPC157996
0.7922 Intermediate Similarity NPC34177
0.7922 Intermediate Similarity NPC119355
0.7922 Intermediate Similarity NPC40394
0.7922 Intermediate Similarity NPC101475
0.7922 Intermediate Similarity NPC248830
0.7922 Intermediate Similarity NPC90979
0.7922 Intermediate Similarity NPC214570
0.7922 Intermediate Similarity NPC472805
0.791 Intermediate Similarity NPC11130
0.7901 Intermediate Similarity NPC238485
0.7901 Intermediate Similarity NPC474493
0.7901 Intermediate Similarity NPC231310
0.7901 Intermediate Similarity NPC473157
0.7901 Intermediate Similarity NPC470077
0.7895 Intermediate Similarity NPC118508
0.7895 Intermediate Similarity NPC138374
0.7895 Intermediate Similarity NPC322353
0.7895 Intermediate Similarity NPC34700
0.7895 Intermediate Similarity NPC121744

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474743 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
0.8378 Intermediate Similarity NPD7339 Approved
0.8378 Intermediate Similarity NPD6942 Approved
0.8077 Intermediate Similarity NPD7525 Registered
0.8026 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7973 Intermediate Similarity NPD4243 Approved
0.7821 Intermediate Similarity NPD7322 Clinical (unspecified phase)
0.7763 Intermediate Similarity NPD6924 Approved
0.7763 Intermediate Similarity NPD6926 Approved
0.7763 Intermediate Similarity NPD4784 Approved
0.7763 Intermediate Similarity NPD4785 Approved
0.7722 Intermediate Similarity NPD6929 Approved
0.7722 Intermediate Similarity NPD7645 Phase 2
0.7703 Intermediate Similarity NPD6923 Approved
0.7703 Intermediate Similarity NPD6922 Approved
0.7625 Intermediate Similarity NPD6931 Approved
0.7625 Intermediate Similarity NPD6930 Phase 2
0.7625 Intermediate Similarity NPD7332 Phase 2
0.7619 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD7144 Approved
0.76 Intermediate Similarity NPD7143 Approved
0.7564 Intermediate Similarity NPD6933 Approved
0.75 Intermediate Similarity NPD7151 Approved
0.75 Intermediate Similarity NPD7152 Approved
0.75 Intermediate Similarity NPD7150 Approved
0.747 Intermediate Similarity NPD4786 Approved
0.7468 Intermediate Similarity NPD5776 Phase 2
0.7468 Intermediate Similarity NPD6925 Approved
0.7439 Intermediate Similarity NPD3667 Approved
0.7436 Intermediate Similarity NPD4190 Phase 3
0.7436 Intermediate Similarity NPD5275 Approved
0.7407 Intermediate Similarity NPD7514 Phase 3
0.7407 Intermediate Similarity NPD7509 Discontinued
0.7375 Intermediate Similarity NPD7145 Approved
0.7353 Intermediate Similarity NPD342 Phase 1
0.7349 Intermediate Similarity NPD6695 Phase 3
0.7317 Intermediate Similarity NPD6898 Phase 1
0.7317 Intermediate Similarity NPD6902 Approved
0.7262 Intermediate Similarity NPD3665 Phase 1
0.7262 Intermediate Similarity NPD3133 Approved
0.7262 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7262 Intermediate Similarity NPD3666 Approved
0.7215 Intermediate Similarity NPD8264 Approved
0.7176 Intermediate Similarity NPD6893 Approved
0.7097 Intermediate Similarity NPD7640 Approved
0.7097 Intermediate Similarity NPD7639 Approved
0.7093 Intermediate Similarity NPD3618 Phase 1
0.7093 Intermediate Similarity NPD4623 Approved
0.7093 Intermediate Similarity NPD4519 Discontinued
0.7073 Intermediate Similarity NPD4195 Approved
0.7045 Intermediate Similarity NPD5328 Approved
0.7037 Intermediate Similarity NPD6932 Approved
0.7011 Intermediate Similarity NPD7750 Discontinued
0.7011 Intermediate Similarity NPD7524 Approved
0.6989 Remote Similarity NPD7638 Approved
0.6941 Remote Similarity NPD4788 Approved
0.6889 Remote Similarity NPD6079 Approved
0.6867 Remote Similarity NPD6683 Phase 2
0.6854 Remote Similarity NPD4753 Phase 2
0.6824 Remote Similarity NPD4221 Approved
0.6824 Remote Similarity NPD4223 Phase 3
0.6786 Remote Similarity NPD4748 Discontinued
0.6782 Remote Similarity NPD5329 Approved
0.6782 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6761 Remote Similarity NPD4219 Approved
0.6757 Remote Similarity NPD368 Approved
0.6705 Remote Similarity NPD5279 Phase 3
0.6703 Remote Similarity NPD7515 Phase 2
0.6703 Remote Similarity NPD7087 Discontinued
0.6667 Remote Similarity NPD3668 Phase 3
0.6667 Remote Similarity NPD4197 Approved
0.6667 Remote Similarity NPD6051 Approved
0.663 Remote Similarity NPD6399 Phase 3
0.663 Remote Similarity NPD4202 Approved
0.6593 Remote Similarity NPD7136 Phase 2
0.6556 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6548 Remote Similarity NPD3617 Approved
0.6526 Remote Similarity NPD6083 Phase 2
0.6526 Remote Similarity NPD6084 Phase 2
0.6522 Remote Similarity NPD7637 Suspended
0.6517 Remote Similarity NPD5205 Approved
0.6517 Remote Similarity NPD6409 Approved
0.6517 Remote Similarity NPD7146 Approved
0.6517 Remote Similarity NPD5330 Approved
0.6517 Remote Similarity NPD4688 Approved
0.6517 Remote Similarity NPD7334 Approved
0.6517 Remote Similarity NPD4690 Approved
0.6517 Remote Similarity NPD6684 Approved
0.6517 Remote Similarity NPD7521 Approved
0.6517 Remote Similarity NPD4689 Approved
0.6517 Remote Similarity NPD4138 Approved
0.6517 Remote Similarity NPD4693 Phase 3
0.6489 Remote Similarity NPD5210 Approved
0.6489 Remote Similarity NPD4629 Approved
0.6437 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6429 Remote Similarity NPD7632 Discontinued
0.6429 Remote Similarity NPD5211 Phase 2
0.6421 Remote Similarity NPD5222 Approved
0.6421 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6421 Remote Similarity NPD5221 Approved
0.6421 Remote Similarity NPD4697 Phase 3
0.6395 Remote Similarity NPD4695 Discontinued
0.6383 Remote Similarity NPD7748 Approved
0.6383 Remote Similarity NPD5771 Approved
0.6375 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6374 Remote Similarity NPD4723 Approved
0.6374 Remote Similarity NPD6672 Approved
0.6374 Remote Similarity NPD4722 Approved
0.6374 Remote Similarity NPD5737 Approved
0.6374 Remote Similarity NPD6903 Approved
0.6354 Remote Similarity NPD5173 Approved
0.6354 Remote Similarity NPD4755 Approved
0.6353 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6333 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6333 Remote Similarity NPD4694 Approved
0.6333 Remote Similarity NPD5690 Phase 2
0.6333 Remote Similarity NPD5280 Approved
0.63 Remote Similarity NPD5141 Approved
0.6296 Remote Similarity NPD4789 Approved
0.6296 Remote Similarity NPD4244 Approved
0.6296 Remote Similarity NPD4787 Phase 1
0.6296 Remote Similarity NPD4245 Approved
0.6289 Remote Similarity NPD5290 Discontinued
0.6289 Remote Similarity NPD4225 Approved
0.625 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6224 Remote Similarity NPD5285 Approved
0.6224 Remote Similarity NPD6404 Discontinued
0.6224 Remote Similarity NPD5286 Approved
0.6224 Remote Similarity NPD4700 Approved
0.6224 Remote Similarity NPD4696 Approved
0.6222 Remote Similarity NPD1696 Phase 3
0.622 Remote Similarity NPD4808 Clinical (unspecified phase)
0.622 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6186 Remote Similarity NPD7902 Approved
0.618 Remote Similarity NPD5362 Discontinued
0.6173 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6173 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6173 Remote Similarity NPD3698 Phase 2
0.6173 Remote Similarity NPD4137 Phase 3
0.617 Remote Similarity NPD8034 Phase 2
0.617 Remote Similarity NPD8035 Phase 2
0.6162 Remote Similarity NPD5223 Approved
0.6154 Remote Similarity NPD6098 Approved
0.6146 Remote Similarity NPD5695 Phase 3
0.6136 Remote Similarity NPD4692 Approved
0.6136 Remote Similarity NPD4139 Approved
0.6129 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6122 Remote Similarity NPD5696 Approved
0.61 Remote Similarity NPD5224 Approved
0.61 Remote Similarity NPD5225 Approved
0.61 Remote Similarity NPD5226 Approved
0.61 Remote Similarity NPD4633 Approved
0.6098 Remote Similarity NPD4691 Approved
0.6098 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6098 Remote Similarity NPD4747 Approved
0.6098 Remote Similarity NPD6939 Phase 2
0.6078 Remote Similarity NPD5739 Approved
0.6078 Remote Similarity NPD7128 Approved
0.6078 Remote Similarity NPD6640 Phase 3
0.6078 Remote Similarity NPD6675 Approved
0.6078 Remote Similarity NPD6402 Approved
0.6076 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6071 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6049 Remote Similarity NPD6705 Phase 1
0.604 Remote Similarity NPD4754 Approved
0.604 Remote Similarity NPD5174 Approved
0.604 Remote Similarity NPD5175 Approved
0.6029 Remote Similarity NPD4265 Approved
0.6023 Remote Similarity NPD4822 Approved
0.6023 Remote Similarity NPD4821 Approved
0.6023 Remote Similarity NPD4820 Approved
0.6023 Remote Similarity NPD4819 Approved
0.6019 Remote Similarity NPD6412 Phase 2
0.6 Remote Similarity NPD5332 Approved
0.6 Remote Similarity NPD5331 Approved
0.6 Remote Similarity NPD7154 Phase 3
0.6 Remote Similarity NPD5284 Approved
0.6 Remote Similarity NPD4159 Approved
0.6 Remote Similarity NPD5281 Approved
0.5977 Remote Similarity NPD4271 Approved
0.5977 Remote Similarity NPD4268 Approved
0.5963 Remote Similarity NPD7115 Discovery
0.5962 Remote Similarity NPD6899 Approved
0.5962 Remote Similarity NPD7320 Approved
0.5962 Remote Similarity NPD6881 Approved
0.5962 Remote Similarity NPD6686 Approved
0.5957 Remote Similarity NPD6080 Approved
0.5957 Remote Similarity NPD6904 Approved
0.5957 Remote Similarity NPD6673 Approved
0.5955 Remote Similarity NPD4790 Discontinued
0.5952 Remote Similarity NPD4732 Discontinued
0.5934 Remote Similarity NPD6400 Clinical (unspecified phase)
0.593 Remote Similarity NPD6117 Approved
0.5922 Remote Similarity NPD4768 Approved
0.5922 Remote Similarity NPD4767 Approved
0.5909 Remote Similarity NPD7327 Approved
0.5909 Remote Similarity NPD7328 Approved
0.5905 Remote Similarity NPD6373 Approved
0.5905 Remote Similarity NPD6372 Approved
0.5895 Remote Similarity NPD4096 Approved
0.5889 Remote Similarity NPD4270 Approved

Structure

External Identifiers

PubChem CID   44568536
ChEMBL   CHEMBL481119
ZINC  

Physicochemical Properties

Molecular Weight:  288.25
ALogP:  1.0594
MLogP:  3.55
XLogP:  6.999
# Rotatable Bonds:  5
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  21

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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