Natural Product: NPC470766

Natural Product ID:  NPC470766
Common Name:   (2S)-2-[(3S,4Ar,6As,10As)-4A,7,7,10A-Tetramethyl-1,2,3,5,6,6A,8,9,10,10B-Decahydrobenzo[F]Chromen-3-Yl]-4-[(1S)-2,2-Dimethyl-6-Methylidenecyclohexyl]Butan-2-Ol
IUPAC Name:   (2S)-2-[(3S,4aR,6aS,10aS)-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromen-3-yl]-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-ol
Synonyms:  
Molecular Formula:   C30H52O2
Standard InCHIKey:  HXCVTTSIJYSHGE-PLHAWAQJSA-N
Standard InCHI:  InChI=1S/C30H52O2/c1-21-11-9-16-26(2,3)22(21)14-19-29(7,31)25-13-12-24-28(6)18-10-17-27(4,5)23(28)15-20-30(24,8)32-25/h22-25,31H,1,9-20H2,2-8H3/t22-,23+,24?,25+,28+,29+,30-/m1/s1
Canonical SMILES:  C=C1CCCC([C@@H]1CC[C@@]([C@@H]1CCC2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)(O)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
NPO33073 physeter macrocephalus Species Physeteridae Eukaryota PMID[17315955]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1183 Cell Line WiDr Homo sapiens ED50 > 10 ug/ml 22500574
NPT83 Cell Line MCF7 Homo sapiens ED50 > 10 ug/ml 9134742
NPT81 Cell Line A549 Homo sapiens ED50 > 10 ug/ml 23252603
NPT2 Others Unspecified Activity = 81.3 % 19928902

  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 NPC470766 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
0.8667 High Similarity NPC91573
0.859 High Similarity NPC70927
0.8514 High Similarity NPC211009
0.8472 Intermediate Similarity NPC244790
0.8442 Intermediate Similarity NPC137587
0.8442 Intermediate Similarity NPC102708
0.8378 Intermediate Similarity NPC301226
0.8356 Intermediate Similarity NPC210323
0.8289 Intermediate Similarity NPC212879
0.8289 Intermediate Similarity NPC231256
0.8289 Intermediate Similarity NPC3403
0.8289 Intermediate Similarity NPC178383
0.8289 Intermediate Similarity NPC144075
0.8289 Intermediate Similarity NPC104387
0.8289 Intermediate Similarity NPC240235
0.8243 Intermediate Similarity NPC45296
0.8228 Intermediate Similarity NPC206735
0.8228 Intermediate Similarity NPC13554
0.8219 Intermediate Similarity NPC2648
0.8205 Intermediate Similarity NPC42853
0.8182 Intermediate Similarity NPC78067
0.8182 Intermediate Similarity NPC278091
0.8182 Intermediate Similarity NPC93662
0.8182 Intermediate Similarity NPC14112
0.8182 Intermediate Similarity NPC86305
0.8169 Intermediate Similarity NPC101128
0.8158 Intermediate Similarity NPC192638
0.8158 Intermediate Similarity NPC25511
0.8158 Intermediate Similarity NPC472503
0.8158 Intermediate Similarity NPC100334
0.8158 Intermediate Similarity NPC62657
0.8158 Intermediate Similarity NPC308440
0.8133 Intermediate Similarity NPC111234
0.8133 Intermediate Similarity NPC167706
0.8101 Intermediate Similarity NPC49599
0.8101 Intermediate Similarity NPC291379
0.8101 Intermediate Similarity NPC49627
0.8101 Intermediate Similarity NPC476367
0.8101 Intermediate Similarity NPC72755
0.8095 Intermediate Similarity NPC473436
0.8082 Intermediate Similarity NPC185874
0.8082 Intermediate Similarity NPC269077
0.8082 Intermediate Similarity NPC253303
0.8082 Intermediate Similarity NPC139207
0.8077 Intermediate Similarity NPC470758
0.8077 Intermediate Similarity NPC40394
0.8077 Intermediate Similarity NPC119355
0.8077 Intermediate Similarity NPC34177
0.8077 Intermediate Similarity NPC101475
0.8077 Intermediate Similarity NPC157996
0.8077 Intermediate Similarity NPC202540
0.8077 Intermediate Similarity NPC248830
0.8077 Intermediate Similarity NPC470711
0.8077 Intermediate Similarity NPC212241
0.8077 Intermediate Similarity NPC90979
0.8077 Intermediate Similarity NPC470750
0.8077 Intermediate Similarity NPC472805
0.8077 Intermediate Similarity NPC169994
0.8072 Intermediate Similarity NPC125399
0.8056 Intermediate Similarity NPC260116
0.8052 Intermediate Similarity NPC477923
0.8052 Intermediate Similarity NPC70982
0.8052 Intermediate Similarity NPC66566
0.8052 Intermediate Similarity NPC185536
0.8052 Intermediate Similarity NPC230704
0.8049 Intermediate Similarity NPC15534
0.8026 Intermediate Similarity NPC95165
0.8025 Intermediate Similarity NPC47763
0.7976 Intermediate Similarity NPC189777
0.7975 Intermediate Similarity NPC253807
0.7975 Intermediate Similarity NPC472342
0.7975 Intermediate Similarity NPC31828
0.7975 Intermediate Similarity NPC230295
0.7975 Intermediate Similarity NPC300499
0.7975 Intermediate Similarity NPC98386
0.7975 Intermediate Similarity NPC196753
0.7975 Intermediate Similarity NPC158662
0.7975 Intermediate Similarity NPC470396
0.7975 Intermediate Similarity NPC99168
0.7975 Intermediate Similarity NPC472501
0.7975 Intermediate Similarity NPC474989
0.7975 Intermediate Similarity NPC22955
0.7975 Intermediate Similarity NPC285761
0.7975 Intermediate Similarity NPC301707
0.7973 Intermediate Similarity NPC94192
0.7949 Intermediate Similarity NPC27765
0.7949 Intermediate Similarity NPC470749
0.7949 Intermediate Similarity NPC120098
0.7949 Intermediate Similarity NPC30590
0.7949 Intermediate Similarity NPC290598
0.7949 Intermediate Similarity NPC122418
0.7949 Intermediate Similarity NPC265328
0.7927 Intermediate Similarity NPC470929
0.7927 Intermediate Similarity NPC5280
0.7927 Intermediate Similarity NPC216420
0.7927 Intermediate Similarity NPC211135
0.7927 Intermediate Similarity NPC159168
0.7927 Intermediate Similarity NPC85095
0.7927 Intermediate Similarity NPC207013
0.7927 Intermediate Similarity NPC253402
0.7922 Intermediate Similarity NPC145552
0.7922 Intermediate Similarity NPC254509
0.7922 Intermediate Similarity NPC5046
0.7922 Intermediate Similarity NPC196358
0.7922 Intermediate Similarity NPC476736
0.7922 Intermediate Similarity NPC49168
0.7917 Intermediate Similarity NPC144650
0.7901 Intermediate Similarity NPC116202
0.7895 Intermediate Similarity NPC8004
0.7895 Intermediate Similarity NPC131506
0.7895 Intermediate Similarity NPC157777
0.7895 Intermediate Similarity NPC127283
0.7875 Intermediate Similarity NPC273410
0.7875 Intermediate Similarity NPC80297
0.7875 Intermediate Similarity NPC472742
0.7875 Intermediate Similarity NPC475727
0.7875 Intermediate Similarity NPC53744
0.7875 Intermediate Similarity NPC80530
0.7875 Intermediate Similarity NPC116119
0.7867 Intermediate Similarity NPC9942
0.7865 Intermediate Similarity NPC472989
0.7848 Intermediate Similarity NPC477924
0.7848 Intermediate Similarity NPC257191
0.7848 Intermediate Similarity NPC130136
0.7848 Intermediate Similarity NPC331618
0.7848 Intermediate Similarity NPC138502
0.7848 Intermediate Similarity NPC260301
0.7848 Intermediate Similarity NPC307336
0.7848 Intermediate Similarity NPC84868
0.7841 Intermediate Similarity NPC215700
0.7831 Intermediate Similarity NPC86238
0.7831 Intermediate Similarity NPC238992
0.7821 Intermediate Similarity NPC34700
0.7821 Intermediate Similarity NPC138374
0.7821 Intermediate Similarity NPC200243
0.7808 Intermediate Similarity NPC60837
0.7808 Intermediate Similarity NPC172613
0.7808 Intermediate Similarity NPC208198
0.7808 Intermediate Similarity NPC2728
0.7808 Intermediate Similarity NPC11555
0.7808 Intermediate Similarity NPC258595
0.7808 Intermediate Similarity NPC282619
0.7808 Intermediate Similarity NPC64123
0.7805 Intermediate Similarity NPC304285
0.7805 Intermediate Similarity NPC477599
0.7805 Intermediate Similarity NPC30166
0.7805 Intermediate Similarity NPC472504
0.7792 Intermediate Similarity NPC195489
0.7792 Intermediate Similarity NPC182717
0.7778 Intermediate Similarity NPC236237
0.7778 Intermediate Similarity NPC102253
0.7778 Intermediate Similarity NPC236112
0.7778 Intermediate Similarity NPC295131
0.7778 Intermediate Similarity NPC322313
0.7778 Intermediate Similarity NPC475679
0.7765 Intermediate Similarity NPC476948
0.7763 Intermediate Similarity NPC282454
0.775 Intermediate Similarity NPC6978
0.775 Intermediate Similarity NPC244385
0.775 Intermediate Similarity NPC138621
0.775 Intermediate Similarity NPC472499
0.775 Intermediate Similarity NPC52755
0.775 Intermediate Similarity NPC477817
0.775 Intermediate Similarity NPC167037
0.775 Intermediate Similarity NPC472500
0.775 Intermediate Similarity NPC477819
0.775 Intermediate Similarity NPC72507
0.7738 Intermediate Similarity NPC477578
0.7738 Intermediate Similarity NPC164424
0.7738 Intermediate Similarity NPC191965
0.7738 Intermediate Similarity NPC313115
0.7733 Intermediate Similarity NPC139785
0.7733 Intermediate Similarity NPC276616
0.7733 Intermediate Similarity NPC475893
0.7733 Intermediate Similarity NPC245795
0.7722 Intermediate Similarity NPC237460
0.7722 Intermediate Similarity NPC63958
0.7722 Intermediate Similarity NPC274079
0.7722 Intermediate Similarity NPC38141
0.7722 Intermediate Similarity NPC477925
0.7722 Intermediate Similarity NPC106364
0.7714 Intermediate Similarity NPC189290
0.7714 Intermediate Similarity NPC474769
0.7711 Intermediate Similarity NPC132635
0.7711 Intermediate Similarity NPC477978
0.7703 Intermediate Similarity NPC473929
0.7692 Intermediate Similarity NPC243342
0.7692 Intermediate Similarity NPC201048
0.7692 Intermediate Similarity NPC476895
0.7692 Intermediate Similarity NPC476366
0.7692 Intermediate Similarity NPC91858
0.7692 Intermediate Similarity NPC477138
0.7692 Intermediate Similarity NPC71152
0.7683 Intermediate Similarity NPC474531
0.7683 Intermediate Similarity NPC242350
0.7671 Intermediate Similarity NPC68656
0.7662 Intermediate Similarity NPC100586
0.7662 Intermediate Similarity NPC109457
0.7662 Intermediate Similarity NPC157422
0.7662 Intermediate Similarity NPC473279

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470766 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
0.8101 Intermediate Similarity NPD7645 Phase 2
0.7778 Intermediate Similarity NPD7525 Registered
0.7403 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7326 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD8034 Phase 2
0.7222 Intermediate Similarity NPD8035 Phase 2
0.716 Intermediate Similarity NPD6942 Approved
0.716 Intermediate Similarity NPD7339 Approved
0.7073 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD6933 Approved
0.7065 Intermediate Similarity NPD7748 Approved
0.6848 Remote Similarity NPD7515 Phase 2
0.6842 Remote Similarity NPD7902 Approved
0.6829 Remote Similarity NPD6926 Approved
0.6829 Remote Similarity NPD6924 Approved
0.679 Remote Similarity NPD4243 Approved
0.6778 Remote Similarity NPD7524 Approved
0.6753 Remote Similarity NPD371 Approved
0.6705 Remote Similarity NPD4788 Approved
0.6667 Remote Similarity NPD4787 Phase 1
0.6667 Remote Similarity NPD3618 Phase 1
0.663 Remote Similarity NPD5328 Approved
0.6629 Remote Similarity NPD4786 Approved
0.6627 Remote Similarity NPD4784 Approved
0.6627 Remote Similarity NPD4785 Approved
0.6598 Remote Similarity NPD7638 Approved
0.6591 Remote Similarity NPD3667 Approved
0.6579 Remote Similarity NPD1145 Discontinued
0.6571 Remote Similarity NPD8133 Approved
0.6552 Remote Similarity NPD4748 Discontinued
0.6552 Remote Similarity NPD7509 Discontinued
0.6552 Remote Similarity NPD6928 Phase 2
0.6531 Remote Similarity NPD7639 Approved
0.6531 Remote Similarity NPD7640 Approved
0.6526 Remote Similarity NPD7900 Approved
0.6526 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6517 Remote Similarity NPD6695 Phase 3
0.6489 Remote Similarity NPD6079 Approved
0.6481 Remote Similarity NPD7327 Approved
0.6481 Remote Similarity NPD7328 Approved
0.6465 Remote Similarity NPD4159 Approved
0.6444 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6429 Remote Similarity NPD4225 Approved
0.6422 Remote Similarity NPD7516 Approved
0.6421 Remote Similarity NPD6399 Phase 3
0.6421 Remote Similarity NPD4202 Approved
0.6413 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6413 Remote Similarity NPD3573 Approved
0.6408 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6386 Remote Similarity NPD7152 Approved
0.6386 Remote Similarity NPD7151 Approved
0.6386 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6386 Remote Similarity NPD7150 Approved
0.6386 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6364 Remote Similarity NPD8294 Approved
0.6364 Remote Similarity NPD8377 Approved
0.6364 Remote Similarity NPD6930 Phase 2
0.6364 Remote Similarity NPD6931 Approved
0.6353 Remote Similarity NPD8264 Approved
0.6353 Remote Similarity NPD4190 Phase 3
0.6353 Remote Similarity NPD5275 Approved
0.6346 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6344 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6341 Remote Similarity NPD6922 Approved
0.6341 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6341 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6341 Remote Similarity NPD6923 Approved
0.6311 Remote Similarity NPD6412 Phase 2
0.6306 Remote Similarity NPD8033 Approved
0.6306 Remote Similarity NPD8296 Approved
0.6306 Remote Similarity NPD8380 Approved
0.6306 Remote Similarity NPD8335 Approved
0.6306 Remote Similarity NPD8379 Approved
0.6306 Remote Similarity NPD8378 Approved
0.6279 Remote Similarity NPD6117 Approved
0.6265 Remote Similarity NPD7144 Approved
0.6265 Remote Similarity NPD7143 Approved
0.6264 Remote Similarity NPD3133 Approved
0.6264 Remote Similarity NPD3666 Approved
0.6264 Remote Similarity NPD3665 Phase 1
0.625 Remote Similarity NPD6929 Approved
0.625 Remote Similarity NPD8171 Discontinued
0.625 Remote Similarity NPD4195 Approved
0.6239 Remote Similarity NPD7115 Discovery
0.6237 Remote Similarity NPD7750 Discontinued
0.6235 Remote Similarity NPD6113 Clinical (unspecified phase)
0.622 Remote Similarity NPD5360 Phase 3
0.622 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6214 Remote Similarity NPD6675 Approved
0.6214 Remote Similarity NPD7128 Approved
0.6214 Remote Similarity NPD5739 Approved
0.6214 Remote Similarity NPD6402 Approved
0.6207 Remote Similarity NPD6116 Phase 1
0.6207 Remote Similarity NPD6932 Approved
0.6168 Remote Similarity NPD8297 Approved
0.6163 Remote Similarity NPD3703 Phase 2
0.6162 Remote Similarity NPD4755 Approved
0.6136 Remote Similarity NPD6697 Approved
0.6136 Remote Similarity NPD6115 Approved
0.6136 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6136 Remote Similarity NPD6118 Approved
0.6136 Remote Similarity NPD6114 Approved
0.6129 Remote Similarity NPD6409 Approved
0.6129 Remote Similarity NPD7521 Approved
0.6129 Remote Similarity NPD5330 Approved
0.6129 Remote Similarity NPD7146 Approved
0.6129 Remote Similarity NPD7334 Approved
0.6129 Remote Similarity NPD6684 Approved
0.6105 Remote Similarity NPD6051 Approved
0.6095 Remote Similarity NPD7320 Approved
0.6095 Remote Similarity NPD6881 Approved
0.6095 Remote Similarity NPD6899 Approved
0.6091 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6087 Remote Similarity NPD7507 Approved
0.6087 Remote Similarity NPD3668 Phase 3
0.6078 Remote Similarity NPD7632 Discontinued
0.6071 Remote Similarity NPD4245 Approved
0.6071 Remote Similarity NPD4244 Approved
0.6067 Remote Similarity NPD6683 Phase 2
0.6061 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6061 Remote Similarity NPD5222 Approved
0.6061 Remote Similarity NPD5221 Approved
0.6061 Remote Similarity NPD4697 Phase 3
0.6053 Remote Similarity NPD8328 Phase 3
0.6047 Remote Similarity NPD1810 Approved
0.6047 Remote Similarity NPD1811 Approved
0.6044 Remote Similarity NPD4221 Approved
0.6044 Remote Similarity NPD4223 Phase 3
0.604 Remote Similarity NPD4700 Approved
0.604 Remote Similarity NPD5286 Approved
0.604 Remote Similarity NPD4696 Approved
0.604 Remote Similarity NPD5285 Approved
0.6038 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6038 Remote Similarity NPD6372 Approved
0.6038 Remote Similarity NPD6373 Approved
0.6023 Remote Similarity NPD6925 Approved
0.6023 Remote Similarity NPD5776 Phase 2
0.6022 Remote Similarity NPD6893 Approved
0.6022 Remote Similarity NPD5329 Approved
0.6018 Remote Similarity NPD7503 Approved
0.6 Remote Similarity NPD6083 Phase 2
0.6 Remote Similarity NPD5173 Approved
0.6 Remote Similarity NPD6084 Phase 2
0.6 Remote Similarity NPD5701 Approved
0.6 Remote Similarity NPD6903 Approved
0.6 Remote Similarity NPD5697 Approved
0.6 Remote Similarity NPD7332 Phase 2
0.6 Remote Similarity NPD7514 Phase 3
0.5981 Remote Similarity NPD7290 Approved
0.5981 Remote Similarity NPD6883 Approved
0.5981 Remote Similarity NPD7102 Approved
0.598 Remote Similarity NPD5223 Approved
0.5979 Remote Similarity NPD6411 Approved
0.5979 Remote Similarity NPD7087 Discontinued
0.5977 Remote Similarity NPD3702 Approved
0.5963 Remote Similarity NPD4632 Approved
0.5957 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5955 Remote Similarity NPD7145 Approved
0.5952 Remote Similarity NPD3698 Phase 2
0.5943 Remote Similarity NPD6686 Approved
0.5943 Remote Similarity NPD6011 Approved
0.5941 Remote Similarity NPD5290 Discontinued
0.5938 Remote Similarity NPD4753 Phase 2
0.5934 Remote Similarity NPD6898 Phase 1
0.5932 Remote Similarity NPD7319 Approved
0.5926 Remote Similarity NPD6847 Approved
0.5926 Remote Similarity NPD8130 Phase 1
0.5926 Remote Similarity NPD6617 Approved
0.5926 Remote Similarity NPD6649 Approved
0.5926 Remote Similarity NPD6869 Approved
0.5926 Remote Similarity NPD6650 Approved
0.5926 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5922 Remote Similarity NPD5226 Approved
0.5922 Remote Similarity NPD5224 Approved
0.5922 Remote Similarity NPD5211 Phase 2
0.5922 Remote Similarity NPD5225 Approved
0.5922 Remote Similarity NPD4633 Approved
0.5915 Remote Similarity NPD384 Approved
0.5915 Remote Similarity NPD385 Approved
0.5914 Remote Similarity NPD4197 Approved
0.5888 Remote Similarity NPD6013 Approved
0.5888 Remote Similarity NPD6012 Approved
0.5888 Remote Similarity NPD6014 Approved
0.5882 Remote Similarity NPD2686 Approved
0.5882 Remote Similarity NPD2687 Approved
0.5882 Remote Similarity NPD2254 Approved
0.5882 Remote Similarity NPD4789 Approved
0.5876 Remote Similarity NPD3168 Discontinued
0.5875 Remote Similarity NPD368 Approved
0.5872 Remote Similarity NPD6882 Approved
0.5865 Remote Similarity NPD4754 Approved
0.5865 Remote Similarity NPD5175 Approved
0.5865 Remote Similarity NPD5174 Approved
0.5833 Remote Similarity NPD5737 Approved
0.5833 Remote Similarity NPD6672 Approved
0.5833 Remote Similarity NPD4634 Approved
0.5833 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5825 Remote Similarity NPD5344 Discontinued
0.5824 Remote Similarity NPD4695 Discontinued
0.5814 Remote Similarity NPD4758 Discontinued

Structure

External Identifiers

PubChem CID   44419632
ChEMBL   CHEMBL221763
ZINC  

Physicochemical Properties

Molecular Weight:  444.40
ALogP:  2.6244
MLogP:  4.54
XLogP:  10.456
# Rotatable Bonds:  12
Polar Surface Area:  29.46
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  32

Download Data

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Biological Activities  
Similar NPs/Drugs