Natural Product: NPC23954

Natural Product ID:  NPC23954
Common Name:   (1S,4S,4Ar,7R,8As)-4-Isopropyl-1,6-Dimethyl-1,2,3,4,4A,7,8,8A-Octahydronaphthalene-1,7-Diol
IUPAC Name:   (1S,4S,4aR,7R,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,7-diol
Synonyms:  
Molecular Formula:   C15H26O2
Standard InCHIKey:  DGZPYTSARMEKSO-LXFSFDBISA-N
Standard InCHI:  InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13-,14+,15-/m0/s1
Canonical SMILES:  CC([C@@H]1CC[C@]([C@@H]2[C@H]1C=C(C)[C@@H](C2)O)(C)O)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
NPO7630 Cyperus longus Species Cyperaceae Eukaryota PMID[15104485]
NPO6212 Myrrha Species Coccinellidae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT993 Cell Line Hepatocyte Mus musculus Inhibition = 15.2 % 15104485
NPT993 Cell Line Hepatocyte Mus musculus Inhibition = 9.3 % 15104485
NPT993 Cell Line Hepatocyte Mus musculus Inhibition = 3.7 % 15104485
NPT993 Cell Line Hepatocyte Mus musculus Inhibition = -2.3 % 15104485

  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 NPC23954 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
0.9559 High Similarity NPC220939
0.9559 High Similarity NPC265485
0.913 High Similarity NPC164022
0.8986 High Similarity NPC92801
0.8971 High Similarity NPC96484
0.8955 High Similarity NPC202017
0.8889 High Similarity NPC265588
0.8873 High Similarity NPC476366
0.8873 High Similarity NPC201048
0.8857 High Similarity NPC242992
0.8857 High Similarity NPC471272
0.8767 High Similarity NPC470711
0.8767 High Similarity NPC470758
0.8714 High Similarity NPC34834
0.8696 High Similarity NPC471238
0.8636 High Similarity NPC207007
0.8636 High Similarity NPC79576
0.8636 High Similarity NPC282694
0.8636 High Similarity NPC194208
0.8636 High Similarity NPC68679
0.8636 High Similarity NPC321867
0.863 High Similarity NPC470749
0.8592 High Similarity NPC477792
0.8592 High Similarity NPC167706
0.8571 High Similarity NPC474248
0.8553 High Similarity NPC476646
0.8514 High Similarity NPC474826
0.8514 High Similarity NPC477426
0.8514 High Similarity NPC477425
0.8514 High Similarity NPC477427
0.8514 High Similarity NPC91594
0.8507 High Similarity NPC174956
0.8493 Intermediate Similarity NPC32832
0.8493 Intermediate Similarity NPC133580
0.8485 Intermediate Similarity NPC66020
0.8485 Intermediate Similarity NPC240506
0.8442 Intermediate Similarity NPC87489
0.8421 Intermediate Similarity NPC295131
0.8421 Intermediate Similarity NPC96362
0.8406 Intermediate Similarity NPC326310
0.8382 Intermediate Similarity NPC96793
0.8382 Intermediate Similarity NPC323424
0.8378 Intermediate Similarity NPC253190
0.8356 Intermediate Similarity NPC306727
0.8333 Intermediate Similarity NPC471271
0.8333 Intermediate Similarity NPC471268
0.8312 Intermediate Similarity NPC249423
0.831 Intermediate Similarity NPC234511
0.831 Intermediate Similarity NPC471560
0.8289 Intermediate Similarity NPC209430
0.8289 Intermediate Similarity NPC30986
0.8286 Intermediate Similarity NPC171225
0.8286 Intermediate Similarity NPC139207
0.8286 Intermediate Similarity NPC185874
0.8261 Intermediate Similarity NPC258595
0.8243 Intermediate Similarity NPC291503
0.8235 Intermediate Similarity NPC81615
0.8228 Intermediate Similarity NPC231310
0.8219 Intermediate Similarity NPC259049
0.8219 Intermediate Similarity NPC182717
0.8205 Intermediate Similarity NPC49964
0.8205 Intermediate Similarity NPC218616
0.8205 Intermediate Similarity NPC202389
0.8205 Intermediate Similarity NPC296701
0.8205 Intermediate Similarity NPC155521
0.8182 Intermediate Similarity NPC206062
0.8169 Intermediate Similarity NPC208999
0.8169 Intermediate Similarity NPC266578
0.8169 Intermediate Similarity NPC245795
0.8169 Intermediate Similarity NPC276616
0.8158 Intermediate Similarity NPC11908
0.8158 Intermediate Similarity NPC167891
0.8158 Intermediate Similarity NPC476314
0.8158 Intermediate Similarity NPC300499
0.8158 Intermediate Similarity NPC83351
0.8143 Intermediate Similarity NPC267027
0.8133 Intermediate Similarity NPC106432
0.8116 Intermediate Similarity NPC101128
0.8116 Intermediate Similarity NPC68656
0.8116 Intermediate Similarity NPC300593
0.8108 Intermediate Similarity NPC100334
0.8108 Intermediate Similarity NPC477138
0.8108 Intermediate Similarity NPC243342
0.8108 Intermediate Similarity NPC91858
0.8101 Intermediate Similarity NPC57370
0.8082 Intermediate Similarity NPC110799
0.8077 Intermediate Similarity NPC264245
0.8056 Intermediate Similarity NPC473893
0.8056 Intermediate Similarity NPC9942
0.8052 Intermediate Similarity NPC80530
0.8052 Intermediate Similarity NPC273410
0.8052 Intermediate Similarity NPC28862
0.8052 Intermediate Similarity NPC84694
0.8052 Intermediate Similarity NPC47982
0.8052 Intermediate Similarity NPC81306
0.8052 Intermediate Similarity NPC291379
0.8052 Intermediate Similarity NPC143182
0.8052 Intermediate Similarity NPC109546
0.8049 Intermediate Similarity NPC133588
0.8028 Intermediate Similarity NPC253303
0.8028 Intermediate Similarity NPC68703
0.8028 Intermediate Similarity NPC69649
0.8028 Intermediate Similarity NPC82337
0.8028 Intermediate Similarity NPC269077
0.8028 Intermediate Similarity NPC114651
0.8026 Intermediate Similarity NPC471798
0.8026 Intermediate Similarity NPC157996
0.8026 Intermediate Similarity NPC472805
0.8026 Intermediate Similarity NPC101475
0.8026 Intermediate Similarity NPC214570
0.8026 Intermediate Similarity NPC85105
0.8026 Intermediate Similarity NPC130136
0.8026 Intermediate Similarity NPC40394
0.8026 Intermediate Similarity NPC90979
0.8026 Intermediate Similarity NPC149550
0.8026 Intermediate Similarity NPC34177
0.8025 Intermediate Similarity NPC255143
0.8025 Intermediate Similarity NPC299068
0.8025 Intermediate Similarity NPC473226
0.8025 Intermediate Similarity NPC261266
0.8025 Intermediate Similarity NPC6391
0.8 Intermediate Similarity NPC83702
0.8 Intermediate Similarity NPC2728
0.8 Intermediate Similarity NPC60837
0.8 Intermediate Similarity NPC46320
0.8 Intermediate Similarity NPC66566
0.8 Intermediate Similarity NPC282619
0.8 Intermediate Similarity NPC172613
0.8 Intermediate Similarity NPC238485
0.8 Intermediate Similarity NPC11555
0.8 Intermediate Similarity NPC477923
0.8 Intermediate Similarity NPC470077
0.8 Intermediate Similarity NPC302360
0.8 Intermediate Similarity NPC471200
0.8 Intermediate Similarity NPC208198
0.8 Intermediate Similarity NPC205845
0.8 Intermediate Similarity NPC474047
0.7975 Intermediate Similarity NPC109938
0.7975 Intermediate Similarity NPC2524
0.7975 Intermediate Similarity NPC471408
0.7975 Intermediate Similarity NPC304285
0.7975 Intermediate Similarity NPC122945
0.7975 Intermediate Similarity NPC470049
0.7975 Intermediate Similarity NPC101462
0.7973 Intermediate Similarity NPC130665
0.7973 Intermediate Similarity NPC474140
0.7973 Intermediate Similarity NPC68443
0.7973 Intermediate Similarity NPC471799
0.7971 Intermediate Similarity NPC83200
0.7952 Intermediate Similarity NPC470361
0.7949 Intermediate Similarity NPC102253
0.7949 Intermediate Similarity NPC322313
0.7949 Intermediate Similarity NPC164840
0.7949 Intermediate Similarity NPC236237
0.7949 Intermediate Similarity NPC234193
0.7949 Intermediate Similarity NPC148685
0.7949 Intermediate Similarity NPC281880
0.7949 Intermediate Similarity NPC241290
0.7949 Intermediate Similarity NPC471266
0.7949 Intermediate Similarity NPC104120
0.7949 Intermediate Similarity NPC95124
0.7949 Intermediate Similarity NPC157895
0.7949 Intermediate Similarity NPC209944
0.7949 Intermediate Similarity NPC472301
0.7945 Intermediate Similarity NPC283316
0.7927 Intermediate Similarity NPC470620
0.7922 Intermediate Similarity NPC275910
0.7922 Intermediate Similarity NPC98386
0.7922 Intermediate Similarity NPC230295
0.7922 Intermediate Similarity NPC244385
0.7922 Intermediate Similarity NPC470396
0.7922 Intermediate Similarity NPC6978
0.7922 Intermediate Similarity NPC158662
0.7922 Intermediate Similarity NPC474989
0.7922 Intermediate Similarity NPC99168
0.7922 Intermediate Similarity NPC167037
0.7922 Intermediate Similarity NPC196753
0.7922 Intermediate Similarity NPC22955
0.7922 Intermediate Similarity NPC285761
0.7922 Intermediate Similarity NPC474216
0.7922 Intermediate Similarity NPC253807
0.7922 Intermediate Similarity NPC138621
0.7917 Intermediate Similarity NPC244790
0.7901 Intermediate Similarity NPC274448
0.7901 Intermediate Similarity NPC318390
0.7901 Intermediate Similarity NPC470360
0.7901 Intermediate Similarity NPC109528
0.7895 Intermediate Similarity NPC1973
0.7895 Intermediate Similarity NPC274079
0.7895 Intermediate Similarity NPC265328
0.7895 Intermediate Similarity NPC290598
0.7895 Intermediate Similarity NPC122418
0.7895 Intermediate Similarity NPC30590
0.7895 Intermediate Similarity NPC167873
0.7895 Intermediate Similarity NPC477925
0.7895 Intermediate Similarity NPC244488
0.7895 Intermediate Similarity NPC46160
0.7895 Intermediate Similarity NPC202642
0.7895 Intermediate Similarity NPC73875
0.7895 Intermediate Similarity NPC27765

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC23954 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
0.8636 High Similarity NPD368 Approved
0.7949 Intermediate Similarity NPD7525 Registered
0.7821 Intermediate Similarity NPD7645 Phase 2
0.7763 Intermediate Similarity NPD8264 Approved
0.7727 Intermediate Similarity NPD342 Phase 1
0.7662 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7532 Intermediate Similarity NPD6942 Approved
0.7532 Intermediate Similarity NPD7339 Approved
0.75 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7179 Intermediate Similarity NPD6926 Approved
0.7179 Intermediate Similarity NPD6924 Approved
0.7176 Intermediate Similarity NPD3618 Phase 1
0.7108 Intermediate Similarity NPD3667 Approved
0.7079 Intermediate Similarity NPD4202 Approved
0.7073 Intermediate Similarity NPD7509 Discontinued
0.7073 Intermediate Similarity NPD4748 Discontinued
0.7073 Intermediate Similarity NPD6930 Phase 2
0.7073 Intermediate Similarity NPD6931 Approved
0.7037 Intermediate Similarity NPD7322 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD6933 Approved
0.6951 Remote Similarity NPD6929 Approved
0.6941 Remote Similarity NPD4786 Approved
0.6941 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6932 Remote Similarity NPD5328 Approved
0.6923 Remote Similarity NPD4243 Approved
0.6867 Remote Similarity NPD7332 Phase 2
0.6867 Remote Similarity NPD7514 Phase 3
0.6842 Remote Similarity NPD5211 Phase 2
0.6824 Remote Similarity NPD6695 Phase 3
0.6778 Remote Similarity NPD7515 Phase 2
0.6778 Remote Similarity NPD6079 Approved
0.6774 Remote Similarity NPD4755 Approved
0.675 Remote Similarity NPD4784 Approved
0.675 Remote Similarity NPD4785 Approved
0.6744 Remote Similarity NPD3133 Approved
0.6744 Remote Similarity NPD3666 Approved
0.6744 Remote Similarity NPD3665 Phase 1
0.6709 Remote Similarity NPD7152 Approved
0.6709 Remote Similarity NPD7151 Approved
0.6709 Remote Similarity NPD7150 Approved
0.6707 Remote Similarity NPD5776 Phase 2
0.6707 Remote Similarity NPD6925 Approved
0.6701 Remote Similarity NPD5141 Approved
0.6667 Remote Similarity NPD6893 Approved
0.6667 Remote Similarity NPD4190 Phase 3
0.6667 Remote Similarity NPD1696 Phase 3
0.6667 Remote Similarity NPD6922 Approved
0.6667 Remote Similarity NPD6923 Approved
0.6667 Remote Similarity NPD5275 Approved
0.6632 Remote Similarity NPD4696 Approved
0.6632 Remote Similarity NPD5286 Approved
0.6632 Remote Similarity NPD4700 Approved
0.6632 Remote Similarity NPD7640 Approved
0.6632 Remote Similarity NPD7639 Approved
0.6632 Remote Similarity NPD5285 Approved
0.6627 Remote Similarity NPD7145 Approved
0.6591 Remote Similarity NPD4623 Approved
0.6591 Remote Similarity NPD4519 Discontinued
0.6588 Remote Similarity NPD6902 Approved
0.6588 Remote Similarity NPD6898 Phase 1
0.6582 Remote Similarity NPD7143 Approved
0.6582 Remote Similarity NPD7144 Approved
0.6562 Remote Similarity NPD5223 Approved
0.6548 Remote Similarity NPD4195 Approved
0.6526 Remote Similarity NPD4225 Approved
0.6526 Remote Similarity NPD7638 Approved
0.6517 Remote Similarity NPD7750 Discontinued
0.6517 Remote Similarity NPD7524 Approved
0.6515 Remote Similarity NPD385 Approved
0.6515 Remote Similarity NPD384 Approved
0.6506 Remote Similarity NPD6932 Approved
0.6495 Remote Similarity NPD5226 Approved
0.6495 Remote Similarity NPD4633 Approved
0.6495 Remote Similarity NPD5224 Approved
0.6495 Remote Similarity NPD5225 Approved
0.6489 Remote Similarity NPD5222 Approved
0.6489 Remote Similarity NPD5221 Approved
0.6489 Remote Similarity NPD4697 Phase 3
0.6489 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6452 Remote Similarity NPD7748 Approved
0.6429 Remote Similarity NPD5174 Approved
0.6429 Remote Similarity NPD4754 Approved
0.6429 Remote Similarity NPD5175 Approved
0.6421 Remote Similarity NPD7902 Approved
0.6421 Remote Similarity NPD5173 Approved
0.6404 Remote Similarity NPD5279 Phase 3
0.6392 Remote Similarity NPD5344 Discontinued
0.6389 Remote Similarity NPD4219 Approved
0.6374 Remote Similarity NPD4753 Phase 2
0.6364 Remote Similarity NPD3668 Phase 3
0.6354 Remote Similarity NPD5290 Discontinued
0.6353 Remote Similarity NPD6683 Phase 2
0.6344 Remote Similarity NPD5778 Approved
0.6344 Remote Similarity NPD5779 Approved
0.6344 Remote Similarity NPD6399 Phase 3
0.6322 Remote Similarity NPD4221 Approved
0.6322 Remote Similarity NPD4223 Phase 3
0.63 Remote Similarity NPD4768 Approved
0.63 Remote Similarity NPD5739 Approved
0.63 Remote Similarity NPD4767 Approved
0.63 Remote Similarity NPD6402 Approved
0.63 Remote Similarity NPD7128 Approved
0.63 Remote Similarity NPD6675 Approved
0.6292 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6279 Remote Similarity NPD4821 Approved
0.6279 Remote Similarity NPD4822 Approved
0.6279 Remote Similarity NPD4820 Approved
0.6279 Remote Similarity NPD4819 Approved
0.6238 Remote Similarity NPD5701 Approved
0.6238 Remote Similarity NPD5697 Approved
0.6237 Remote Similarity NPD7087 Discontinued
0.6234 Remote Similarity NPD371 Approved
0.6224 Remote Similarity NPD4159 Approved
0.6222 Remote Similarity NPD3574 Clinical (unspecified phase)
0.622 Remote Similarity NPD4732 Discontinued
0.6196 Remote Similarity NPD6051 Approved
0.618 Remote Similarity NPD4197 Approved
0.6176 Remote Similarity NPD6881 Approved
0.6176 Remote Similarity NPD7320 Approved
0.6176 Remote Similarity NPD4730 Approved
0.6176 Remote Similarity NPD6899 Approved
0.6176 Remote Similarity NPD6011 Approved
0.6176 Remote Similarity NPD4729 Approved
0.6176 Remote Similarity NPD5128 Approved
0.6129 Remote Similarity NPD3168 Discontinued
0.6122 Remote Similarity NPD6648 Approved
0.6117 Remote Similarity NPD6372 Approved
0.6117 Remote Similarity NPD6373 Approved
0.6117 Remote Similarity NPD6014 Approved
0.6117 Remote Similarity NPD6013 Approved
0.6117 Remote Similarity NPD6012 Approved
0.6111 Remote Similarity NPD1694 Approved
0.6111 Remote Similarity NPD5329 Approved
0.6105 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6105 Remote Similarity NPD7900 Approved
0.6092 Remote Similarity NPD4695 Discontinued
0.6058 Remote Similarity NPD7290 Approved
0.6058 Remote Similarity NPD5249 Phase 3
0.6058 Remote Similarity NPD5248 Approved
0.6058 Remote Similarity NPD5247 Approved
0.6058 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6058 Remote Similarity NPD5250 Approved
0.6058 Remote Similarity NPD6883 Approved
0.6058 Remote Similarity NPD4634 Approved
0.6058 Remote Similarity NPD5251 Approved
0.6058 Remote Similarity NPD7102 Approved
0.6058 Remote Similarity NPD5169 Approved
0.6058 Remote Similarity NPD5135 Approved
0.6053 Remote Similarity NPD1145 Discontinued
0.6049 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6047 Remote Similarity NPD4271 Approved
0.6047 Remote Similarity NPD4268 Approved
0.6044 Remote Similarity NPD4689 Approved
0.6044 Remote Similarity NPD5280 Approved
0.6044 Remote Similarity NPD4138 Approved
0.6044 Remote Similarity NPD5205 Approved
0.6044 Remote Similarity NPD4693 Phase 3
0.6044 Remote Similarity NPD4694 Approved
0.6044 Remote Similarity NPD5690 Phase 2
0.6044 Remote Similarity NPD4688 Approved
0.6044 Remote Similarity NPD4690 Approved
0.6042 Remote Similarity NPD5210 Approved
0.6042 Remote Similarity NPD4629 Approved
0.6022 Remote Similarity NPD6101 Approved
0.6022 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6019 Remote Similarity NPD7115 Discovery
0.6 Remote Similarity NPD5215 Approved
0.6 Remote Similarity NPD6617 Approved
0.6 Remote Similarity NPD6869 Approved
0.6 Remote Similarity NPD8130 Phase 1
0.6 Remote Similarity NPD6650 Approved
0.6 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6 Remote Similarity NPD5127 Approved
0.6 Remote Similarity NPD6649 Approved
0.6 Remote Similarity NPD7632 Discontinued
0.6 Remote Similarity NPD6847 Approved
0.6 Remote Similarity NPD5217 Approved
0.6 Remote Similarity NPD5216 Approved
0.5978 Remote Similarity NPD3573 Approved
0.5962 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5943 Remote Similarity NPD6882 Approved
0.5943 Remote Similarity NPD8297 Approved
0.5918 Remote Similarity NPD6084 Phase 2
0.5918 Remote Similarity NPD6083 Phase 2
0.5914 Remote Similarity NPD4722 Approved
0.5914 Remote Similarity NPD4723 Approved
0.5909 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5909 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5895 Remote Similarity NPD6411 Approved
0.5895 Remote Similarity NPD8034 Phase 2
0.5895 Remote Similarity NPD5281 Approved
0.5895 Remote Similarity NPD7637 Suspended
0.5895 Remote Similarity NPD8035 Phase 2
0.5895 Remote Similarity NPD5284 Approved
0.5889 Remote Similarity NPD5332 Approved
0.5889 Remote Similarity NPD5362 Discontinued
0.5889 Remote Similarity NPD4788 Approved
0.5889 Remote Similarity NPD5331 Approved
0.5888 Remote Similarity NPD4632 Approved
0.5882 Remote Similarity NPD386 Approved

Structure

External Identifiers

PubChem CID   44566715
ChEMBL   CHEMBL462895
ZINC  

Physicochemical Properties

Molecular Weight:  238.19
ALogP:  0.791
MLogP:  2.89
XLogP:  2.868
# Rotatable Bonds:  7
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  17

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs