Natural Product: NPC474768

Natural Product ID:  NPC474768
Common Name:   (-)-4Alpha-O-Acetyl-Selin-11-En
IUPAC Name:   [(1R,4aR,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] acetate
Synonyms:  
Molecular Formula:   C17H28O2
Standard InCHIKey:  HMOQLGSFVQRRMO-XMMHPARDSA-N
Standard InCHI:  InChI=1S/C17H28O2/c1-12(2)14-7-10-16(4)8-6-9-17(5,15(16)11-14)19-13(3)18/h14-15H,1,6-11H2,2-5H3/t14?,15-,16-,17-/m1/s1
Canonical SMILES:  CC(=O)O[C@]1(C)CCC[C@]2([C@H]1CC(CC2)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
NPO24464 Nephthea brassica Species Nephtheidae Eukaryota PMID[10579864]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus ED50 = 2.44 ug/ml 19445515
NPT91 Cell Line KB Homo sapiens ED50 > 50 ug/ml 19167136
NPT139 Cell Line HT-29 Homo sapiens ED50 > 50 ug/ml Open TG-GATES in vivo data: Biochemistry
NPT81 Cell Line A549 Homo sapiens ED50 = 0.12 ug/ml PubChem BioAssay data set

  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 NPC474768 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
0.8286 Intermediate Similarity NPC71152
0.8194 Intermediate Similarity NPC84868
0.8108 Intermediate Similarity NPC206735
0.8095 Intermediate Similarity NPC240206
0.8095 Intermediate Similarity NPC474769
0.8095 Intermediate Similarity NPC189290
0.8056 Intermediate Similarity NPC92489
0.8 Intermediate Similarity NPC476101
0.7973 Intermediate Similarity NPC47808
0.7973 Intermediate Similarity NPC305835
0.7973 Intermediate Similarity NPC263951
0.7945 Intermediate Similarity NPC132542
0.7941 Intermediate Similarity NPC469868
0.7917 Intermediate Similarity NPC39362
0.7895 Intermediate Similarity NPC476458
0.7895 Intermediate Similarity NPC476935
0.7895 Intermediate Similarity NPC258153
0.7867 Intermediate Similarity NPC304194
0.7826 Intermediate Similarity NPC139785
0.7792 Intermediate Similarity NPC476927
0.7792 Intermediate Similarity NPC473592
0.7778 Intermediate Similarity NPC264779
0.7763 Intermediate Similarity NPC290495
0.7763 Intermediate Similarity NPC475951
0.7763 Intermediate Similarity NPC195334
0.7761 Intermediate Similarity NPC101128
0.7733 Intermediate Similarity NPC118987
0.7703 Intermediate Similarity NPC283619
0.7692 Intermediate Similarity NPC306951
0.7662 Intermediate Similarity NPC472504
0.7662 Intermediate Similarity NPC286786
0.7647 Intermediate Similarity NPC258595
0.7647 Intermediate Similarity NPC64123
0.7639 Intermediate Similarity NPC279241
0.7639 Intermediate Similarity NPC12680
0.7632 Intermediate Similarity NPC269791
0.7632 Intermediate Similarity NPC170038
0.7632 Intermediate Similarity NPC474978
0.7595 Intermediate Similarity NPC164424
0.7576 Intermediate Similarity NPC204173
0.7571 Intermediate Similarity NPC290445
0.7571 Intermediate Similarity NPC36616
0.7568 Intermediate Similarity NPC104806
0.7564 Intermediate Similarity NPC471037
0.7564 Intermediate Similarity NPC5280
0.7564 Intermediate Similarity NPC139206
0.7564 Intermediate Similarity NPC132386
0.7564 Intermediate Similarity NPC473742
0.7536 Intermediate Similarity NPC42630
0.7536 Intermediate Similarity NPC103734
0.7536 Intermediate Similarity NPC84562
0.7534 Intermediate Similarity NPC475517
0.7534 Intermediate Similarity NPC18819
0.7534 Intermediate Similarity NPC46610
0.7534 Intermediate Similarity NPC474524
0.7532 Intermediate Similarity NPC223330
0.7532 Intermediate Similarity NPC20096
0.7532 Intermediate Similarity NPC48673
0.7532 Intermediate Similarity NPC209318
0.7532 Intermediate Similarity NPC142163
0.7532 Intermediate Similarity NPC170303
0.7532 Intermediate Similarity NPC108476
0.7532 Intermediate Similarity NPC232625
0.75 Intermediate Similarity NPC192999
0.75 Intermediate Similarity NPC100906
0.75 Intermediate Similarity NPC471475
0.75 Intermediate Similarity NPC153987
0.75 Intermediate Similarity NPC476438
0.75 Intermediate Similarity NPC44083
0.7468 Intermediate Similarity NPC299963
0.7468 Intermediate Similarity NPC239362
0.7468 Intermediate Similarity NPC475509
0.7467 Intermediate Similarity NPC219809
0.7467 Intermediate Similarity NPC66105
0.7467 Intermediate Similarity NPC474433
0.7467 Intermediate Similarity NPC472300
0.7436 Intermediate Similarity NPC226988
0.7436 Intermediate Similarity NPC2524
0.7436 Intermediate Similarity NPC474979
0.7436 Intermediate Similarity NPC256112
0.7429 Intermediate Similarity NPC476928
0.7429 Intermediate Similarity NPC185874
0.7429 Intermediate Similarity NPC253303
0.7429 Intermediate Similarity NPC139207
0.7429 Intermediate Similarity NPC269077
0.7407 Intermediate Similarity NPC30421
0.7407 Intermediate Similarity NPC476932
0.7407 Intermediate Similarity NPC166857
0.7403 Intermediate Similarity NPC469802
0.7403 Intermediate Similarity NPC233332
0.7403 Intermediate Similarity NPC274522
0.7403 Intermediate Similarity NPC476265
0.7397 Intermediate Similarity NPC330659
0.7397 Intermediate Similarity NPC244708
0.7397 Intermediate Similarity NPC36310
0.7397 Intermediate Similarity NPC161187
0.7391 Intermediate Similarity NPC60837
0.7391 Intermediate Similarity NPC11555
0.7391 Intermediate Similarity NPC282619
0.7391 Intermediate Similarity NPC172613
0.7391 Intermediate Similarity NPC2728
0.7391 Intermediate Similarity NPC208198
0.7375 Intermediate Similarity NPC98270
0.7375 Intermediate Similarity NPC474013
0.7375 Intermediate Similarity NPC191965
0.7368 Intermediate Similarity NPC321690
0.7368 Intermediate Similarity NPC321514
0.7368 Intermediate Similarity NPC63020
0.7361 Intermediate Similarity NPC235586
0.7361 Intermediate Similarity NPC163020
0.7361 Intermediate Similarity NPC91369
0.7342 Intermediate Similarity NPC52108
0.7342 Intermediate Similarity NPC474789
0.7333 Intermediate Similarity NPC20466
0.7333 Intermediate Similarity NPC476601
0.7333 Intermediate Similarity NPC470766
0.7333 Intermediate Similarity NPC198473
0.7324 Intermediate Similarity NPC94192
0.7324 Intermediate Similarity NPC244790
0.7317 Intermediate Similarity NPC93411
0.7308 Intermediate Similarity NPC327002
0.7308 Intermediate Similarity NPC25554
0.7297 Intermediate Similarity NPC22134
0.7297 Intermediate Similarity NPC166797
0.7284 Intermediate Similarity NPC471042
0.7284 Intermediate Similarity NPC286153
0.7284 Intermediate Similarity NPC10005
0.7284 Intermediate Similarity NPC474970
0.7284 Intermediate Similarity NPC185638
0.7284 Intermediate Similarity NPC9892
0.7284 Intermediate Similarity NPC91525
0.7284 Intermediate Similarity NPC9231
0.7284 Intermediate Similarity NPC168231
0.7284 Intermediate Similarity NPC137306
0.7284 Intermediate Similarity NPC325594
0.7284 Intermediate Similarity NPC329943
0.7284 Intermediate Similarity NPC73038
0.7284 Intermediate Similarity NPC84121
0.7273 Intermediate Similarity NPC283789
0.7273 Intermediate Similarity NPC231431
0.7273 Intermediate Similarity NPC242767
0.726 Intermediate Similarity NPC167706
0.726 Intermediate Similarity NPC72343
0.725 Intermediate Similarity NPC96055
0.725 Intermediate Similarity NPC139566
0.725 Intermediate Similarity NPC97505
0.725 Intermediate Similarity NPC471367
0.725 Intermediate Similarity NPC156981
0.7246 Intermediate Similarity NPC144650
0.7237 Intermediate Similarity NPC212661
0.7237 Intermediate Similarity NPC238227
0.7237 Intermediate Similarity NPC471035
0.7237 Intermediate Similarity NPC189206
0.7231 Intermediate Similarity NPC39068
0.7231 Intermediate Similarity NPC141699
0.7222 Intermediate Similarity NPC476431
0.7215 Intermediate Similarity NPC471159
0.7215 Intermediate Similarity NPC123880
0.7206 Intermediate Similarity NPC41160
0.72 Intermediate Similarity NPC279666
0.72 Intermediate Similarity NPC192540
0.7195 Intermediate Similarity NPC478104
0.7195 Intermediate Similarity NPC162107
0.7195 Intermediate Similarity NPC175293
0.7195 Intermediate Similarity NPC264546
0.7195 Intermediate Similarity NPC46912
0.7183 Intermediate Similarity NPC88454
0.7183 Intermediate Similarity NPC117607
0.7183 Intermediate Similarity NPC41542
0.7183 Intermediate Similarity NPC263161
0.7183 Intermediate Similarity NPC101307
0.7179 Intermediate Similarity NPC281880
0.7179 Intermediate Similarity NPC37038
0.7179 Intermediate Similarity NPC267517
0.7162 Intermediate Similarity NPC472813
0.7162 Intermediate Similarity NPC177826
0.716 Intermediate Similarity NPC476602
0.7143 Intermediate Similarity NPC179028
0.7143 Intermediate Similarity NPC10274
0.7143 Intermediate Similarity NPC19311
0.7143 Intermediate Similarity NPC230047
0.7143 Intermediate Similarity NPC4827
0.7125 Intermediate Similarity NPC243347
0.7125 Intermediate Similarity NPC170862
0.7125 Intermediate Similarity NPC107253
0.7123 Intermediate Similarity NPC283316
0.7121 Intermediate Similarity NPC165808
0.7108 Intermediate Similarity NPC473879
0.7108 Intermediate Similarity NPC224145
0.7108 Intermediate Similarity NPC106332
0.7108 Intermediate Similarity NPC474845
0.7108 Intermediate Similarity NPC4309
0.7108 Intermediate Similarity NPC160304
0.7108 Intermediate Similarity NPC50847
0.7105 Intermediate Similarity NPC89294
0.7105 Intermediate Similarity NPC475744
0.7105 Intermediate Similarity NPC246445
0.7105 Intermediate Similarity NPC899
0.7105 Intermediate Similarity NPC474316
0.7105 Intermediate Similarity NPC69143

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474768 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
0.7407 Intermediate Similarity NPD3573 Approved
0.7073 Intermediate Similarity NPD6098 Approved
0.6951 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6905 Remote Similarity NPD5208 Approved
0.6897 Remote Similarity NPD6001 Approved
0.6867 Remote Similarity NPD7146 Approved
0.6867 Remote Similarity NPD5330 Approved
0.6867 Remote Similarity NPD7521 Approved
0.6867 Remote Similarity NPD6684 Approved
0.6867 Remote Similarity NPD6409 Approved
0.6867 Remote Similarity NPD7334 Approved
0.686 Remote Similarity NPD8034 Phase 2
0.686 Remote Similarity NPD8035 Phase 2
0.6824 Remote Similarity NPD6673 Approved
0.6824 Remote Similarity NPD6051 Approved
0.6824 Remote Similarity NPD6904 Approved
0.6824 Remote Similarity NPD6080 Approved
0.6818 Remote Similarity NPD6356 Clinical (unspecified phase)
0.679 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6706 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6706 Remote Similarity NPD6903 Approved
0.6706 Remote Similarity NPD5737 Approved
0.6706 Remote Similarity NPD6672 Approved
0.6705 Remote Similarity NPD7748 Approved
0.6705 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6705 Remote Similarity NPD7900 Approved
0.6667 Remote Similarity NPD5693 Phase 1
0.6625 Remote Similarity NPD4195 Approved
0.6625 Remote Similarity NPD7645 Phase 2
0.6579 Remote Similarity NPD4243 Approved
0.6571 Remote Similarity NPD1145 Discontinued
0.6552 Remote Similarity NPD5207 Approved
0.6552 Remote Similarity NPD5692 Phase 3
0.6543 Remote Similarity NPD7525 Registered
0.6517 Remote Similarity NPD5707 Approved
0.6484 Remote Similarity NPD7902 Approved
0.6477 Remote Similarity NPD5694 Approved
0.6477 Remote Similarity NPD7515 Phase 2
0.6477 Remote Similarity NPD6050 Approved
0.6413 Remote Similarity NPD7638 Approved
0.641 Remote Similarity NPD4784 Approved
0.641 Remote Similarity NPD4785 Approved
0.6404 Remote Similarity NPD6399 Phase 3
0.6386 Remote Similarity NPD4223 Phase 3
0.6386 Remote Similarity NPD4221 Approved
0.6364 Remote Similarity NPD5777 Approved
0.6353 Remote Similarity NPD1694 Approved
0.6351 Remote Similarity NPD4224 Phase 2
0.6344 Remote Similarity NPD7639 Approved
0.6344 Remote Similarity NPD7640 Approved
0.6329 Remote Similarity NPD3702 Approved
0.6329 Remote Similarity NPD5275 Approved
0.6329 Remote Similarity NPD4190 Phase 3
0.631 Remote Similarity NPD4788 Approved
0.6304 Remote Similarity NPD6083 Phase 2
0.6304 Remote Similarity NPD6084 Phase 2
0.6279 Remote Similarity NPD3618 Phase 1
0.6279 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6264 Remote Similarity NPD5695 Phase 3
0.625 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6237 Remote Similarity NPD5696 Approved
0.6237 Remote Similarity NPD4225 Approved
0.6235 Remote Similarity NPD4197 Approved
0.6203 Remote Similarity NPD6926 Approved
0.6203 Remote Similarity NPD6924 Approved
0.619 Remote Similarity NPD3667 Approved
0.6186 Remote Similarity NPD6675 Approved
0.6186 Remote Similarity NPD7128 Approved
0.6186 Remote Similarity NPD6008 Approved
0.6186 Remote Similarity NPD5739 Approved
0.6186 Remote Similarity NPD6402 Approved
0.6163 Remote Similarity NPD5329 Approved
0.6145 Remote Similarity NPD4695 Discontinued
0.6125 Remote Similarity NPD6942 Approved
0.6125 Remote Similarity NPD7339 Approved
0.6122 Remote Similarity NPD5697 Approved
0.6122 Remote Similarity NPD5701 Approved
0.6111 Remote Similarity NPD5284 Approved
0.6111 Remote Similarity NPD5281 Approved
0.6104 Remote Similarity NPD4137 Phase 3
0.6098 Remote Similarity NPD3617 Approved
0.6092 Remote Similarity NPD4138 Approved
0.6092 Remote Similarity NPD4623 Approved
0.6092 Remote Similarity NPD4690 Approved
0.6092 Remote Similarity NPD4693 Phase 3
0.6092 Remote Similarity NPD4519 Discontinued
0.6092 Remote Similarity NPD4689 Approved
0.6092 Remote Similarity NPD5205 Approved
0.6092 Remote Similarity NPD4688 Approved
0.6087 Remote Similarity NPD5654 Approved
0.6067 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6067 Remote Similarity NPD5328 Approved
0.6061 Remote Similarity NPD7320 Approved
0.6061 Remote Similarity NPD6011 Approved
0.6061 Remote Similarity NPD6899 Approved
0.6061 Remote Similarity NPD6881 Approved
0.6049 Remote Similarity NPD6933 Approved
0.6049 Remote Similarity NPD6117 Approved
0.6047 Remote Similarity NPD3668 Phase 3
0.6047 Remote Similarity NPD3665 Phase 1
0.6047 Remote Similarity NPD3133 Approved
0.6047 Remote Similarity NPD3666 Approved
0.6047 Remote Similarity NPD4786 Approved
0.6044 Remote Similarity NPD4202 Approved
0.6026 Remote Similarity NPD4747 Approved
0.6026 Remote Similarity NPD4691 Approved
0.6 Remote Similarity NPD6014 Approved
0.6 Remote Similarity NPD6372 Approved
0.6 Remote Similarity NPD6013 Approved
0.6 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6 Remote Similarity NPD6012 Approved
0.6 Remote Similarity NPD6373 Approved
0.5979 Remote Similarity NPD6052 Approved
0.5976 Remote Similarity NPD6116 Phase 1
0.5974 Remote Similarity NPD3621 Clinical (unspecified phase)
0.5974 Remote Similarity NPD5360 Phase 3
0.5974 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5968 Remote Similarity NPD1799 Clinical (unspecified phase)
0.5957 Remote Similarity NPD5959 Approved
0.5952 Remote Similarity NPD7509 Discontinued
0.5949 Remote Similarity NPD6081 Approved
0.5941 Remote Similarity NPD7290 Approved
0.5941 Remote Similarity NPD6883 Approved
0.5941 Remote Similarity NPD7102 Approved
0.5934 Remote Similarity NPD6411 Approved
0.5934 Remote Similarity NPD6079 Approved
0.593 Remote Similarity NPD6695 Phase 3
0.5926 Remote Similarity NPD8039 Approved
0.5909 Remote Similarity NPD4694 Approved
0.5909 Remote Similarity NPD5280 Approved
0.5909 Remote Similarity NPD5690 Phase 2
0.5904 Remote Similarity NPD6697 Approved
0.5904 Remote Similarity NPD6115 Approved
0.5904 Remote Similarity NPD6118 Approved
0.5904 Remote Similarity NPD6114 Approved
0.5889 Remote Similarity NPD4753 Phase 2
0.5882 Remote Similarity NPD8130 Phase 1
0.5882 Remote Similarity NPD6847 Approved
0.5882 Remote Similarity NPD6617 Approved
0.5882 Remote Similarity NPD6649 Approved
0.5882 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5882 Remote Similarity NPD6869 Approved
0.5882 Remote Similarity NPD4692 Approved
0.5882 Remote Similarity NPD4139 Approved
0.5882 Remote Similarity NPD6650 Approved
0.5876 Remote Similarity NPD7632 Discontinued
0.5873 Remote Similarity NPD367 Approved
0.5867 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5862 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5851 Remote Similarity NPD7732 Phase 3
0.5825 Remote Similarity NPD6882 Approved
0.5825 Remote Similarity NPD8297 Approved
0.5802 Remote Similarity NPD4058 Approved
0.58 Remote Similarity NPD5954 Clinical (unspecified phase)
0.58 Remote Similarity NPD6614 Approved
0.5789 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5789 Remote Similarity NPD4755 Approved
0.5765 Remote Similarity NPD6930 Phase 2
0.5765 Remote Similarity NPD4748 Discontinued
0.5765 Remote Similarity NPD6931 Approved
0.5761 Remote Similarity NPD7637 Suspended
0.575 Remote Similarity NPD4758 Discontinued
0.5743 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6101 Approved
0.5696 Remote Similarity NPD6923 Approved
0.5696 Remote Similarity NPD6922 Approved
0.5696 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5696 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5696 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5686 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5684 Remote Similarity NPD7614 Phase 1
0.5684 Remote Similarity NPD4697 Phase 3
0.5684 Remote Similarity NPD5221 Approved
0.5684 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5684 Remote Similarity NPD5222 Approved
0.5684 Remote Similarity NPD5220 Clinical (unspecified phase)
0.567 Remote Similarity NPD4696 Approved
0.567 Remote Similarity NPD5285 Approved
0.567 Remote Similarity NPD4700 Approved
0.567 Remote Similarity NPD5286 Approved
0.5667 Remote Similarity NPD7750 Discontinued
0.5667 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5667 Remote Similarity NPD7524 Approved
0.566 Remote Similarity NPD6274 Approved
0.5647 Remote Similarity NPD6929 Approved
0.5631 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5625 Remote Similarity NPD7143 Approved
0.5625 Remote Similarity NPD7144 Approved
0.5625 Remote Similarity NPD2687 Approved
0.5625 Remote Similarity NPD5173 Approved
0.5625 Remote Similarity NPD2686 Approved
0.5625 Remote Similarity NPD2254 Approved
0.5619 Remote Similarity NPD4632 Approved
0.5619 Remote Similarity NPD8133 Approved
0.5612 Remote Similarity NPD5223 Approved
0.561 Remote Similarity NPD4687 Approved
0.561 Remote Similarity NPD5733 Approved
0.5607 Remote Similarity NPD6317 Approved

Structure

External Identifiers

PubChem CID   44575319
ChEMBL   CHEMBL481843
ZINC  

Physicochemical Properties

Molecular Weight:  264.21
ALogP:  1.5695
MLogP:  3.11
XLogP:  5.464
# Rotatable Bonds:  7
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  19

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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