Natural Product: NPC114389

Natural Product ID:  NPC114389
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C29H48O3
Standard InCHIKey:  LDTVSAVVGTWARS-JTJZISEOSA-N
Standard InCHI:  InChI=1S/C29H48O3/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28)26(32-29)25(24)31/h17-21,23,25-26,30-31H,7-16H2,1-6H3/t18-,19-,20+,21-,23+,25+,26+,27-,28-,29+/m1/s1
Canonical SMILES:  CC[C@@H](C(C)C)CC[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@]21[C@H]([C@H]3O)O2)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
NPO16948 Polymastia tenax Species Polymastiidae Eukaryota Colombia PMID[12193022]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT306 Cell Line PC-3 Homo sapiens LC50 = 1 ug/ml 18161942
NPT139 Cell Line HT-29 Homo sapiens LC50 = 1 ug/ml 18052323
NPT2 Others Unspecified LC50 = 1 ug/ml PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens LC50 = 5 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 NPC114389 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
0.9551 High Similarity NPC103165
0.9551 High Similarity NPC210717
0.9432 High Similarity NPC137461
0.9022 High Similarity NPC261807
0.8913 High Similarity NPC72204
0.8791 High Similarity NPC119379
0.8667 High Similarity NPC470361
0.8602 High Similarity NPC8774
0.8571 High Similarity NPC204188
0.8571 High Similarity NPC329596
0.8571 High Similarity NPC80561
0.8571 High Similarity NPC3345
0.8571 High Similarity NPC291484
0.8571 High Similarity NPC11216
0.8511 High Similarity NPC98457
0.8511 High Similarity NPC227583
0.8511 High Similarity NPC288970
0.8511 High Similarity NPC12103
0.8495 Intermediate Similarity NPC65402
0.8495 Intermediate Similarity NPC127718
0.8478 Intermediate Similarity NPC41554
0.8478 Intermediate Similarity NPC97404
0.8352 Intermediate Similarity NPC133588
0.8352 Intermediate Similarity NPC474668
0.8351 Intermediate Similarity NPC476896
0.8333 Intermediate Similarity NPC125399
0.828 Intermediate Similarity NPC210268
0.8242 Intermediate Similarity NPC233744
0.8229 Intermediate Similarity NPC476021
0.8229 Intermediate Similarity NPC474994
0.8229 Intermediate Similarity NPC476040
0.8202 Intermediate Similarity NPC477978
0.8191 Intermediate Similarity NPC310013
0.8172 Intermediate Similarity NPC191323
0.8163 Intermediate Similarity NPC475617
0.8152 Intermediate Similarity NPC473436
0.8144 Intermediate Similarity NPC476895
0.8132 Intermediate Similarity NPC94462
0.8132 Intermediate Similarity NPC255143
0.8132 Intermediate Similarity NPC6391
0.8132 Intermediate Similarity NPC299068
0.8111 Intermediate Similarity NPC86238
0.8111 Intermediate Similarity NPC474047
0.8105 Intermediate Similarity NPC144202
0.81 Intermediate Similarity NPC476593
0.81 Intermediate Similarity NPC473543
0.81 Intermediate Similarity NPC476595
0.809 Intermediate Similarity NPC7988
0.8085 Intermediate Similarity NPC275671
0.8068 Intermediate Similarity NPC16449
0.8065 Intermediate Similarity NPC115607
0.8061 Intermediate Similarity NPC79303
0.8058 Intermediate Similarity NPC472215
0.8058 Intermediate Similarity NPC472214
0.8043 Intermediate Similarity NPC476948
0.8041 Intermediate Similarity NPC476893
0.8022 Intermediate Similarity NPC470360
0.8021 Intermediate Similarity NPC292178
0.8021 Intermediate Similarity NPC86893
0.8 Intermediate Similarity NPC474124
0.8 Intermediate Similarity NPC132635
0.8 Intermediate Similarity NPC475789
0.8 Intermediate Similarity NPC317458
0.8 Intermediate Similarity NPC473523
0.8 Intermediate Similarity NPC27531
0.7979 Intermediate Similarity NPC295668
0.7978 Intermediate Similarity NPC249423
0.7957 Intermediate Similarity NPC67872
0.7957 Intermediate Similarity NPC280556
0.7941 Intermediate Similarity NPC476594
0.7935 Intermediate Similarity NPC476217
0.7935 Intermediate Similarity NPC269058
0.7935 Intermediate Similarity NPC71520
0.7935 Intermediate Similarity NPC261266
0.7921 Intermediate Similarity NPC75608
0.7917 Intermediate Similarity NPC477605
0.7912 Intermediate Similarity NPC185568
0.79 Intermediate Similarity NPC475344
0.79 Intermediate Similarity NPC476471
0.7879 Intermediate Similarity NPC188968
0.7879 Intermediate Similarity NPC475877
0.7879 Intermediate Similarity NPC473510
0.7879 Intermediate Similarity NPC324598
0.7879 Intermediate Similarity NPC271295
0.7872 Intermediate Similarity NPC477917
0.7872 Intermediate Similarity NPC97103
0.7872 Intermediate Similarity NPC259875
0.7872 Intermediate Similarity NPC138974
0.7872 Intermediate Similarity NPC187785
0.7865 Intermediate Similarity NPC287749
0.7865 Intermediate Similarity NPC22403
0.7865 Intermediate Similarity NPC96362
0.7864 Intermediate Similarity NPC472218
0.7864 Intermediate Similarity NPC472217
0.7864 Intermediate Similarity NPC472219
0.7857 Intermediate Similarity NPC475033
0.7857 Intermediate Similarity NPC210337
0.7857 Intermediate Similarity NPC254121
0.7857 Intermediate Similarity NPC26307
0.7857 Intermediate Similarity NPC475032
0.7849 Intermediate Similarity NPC189777
0.7849 Intermediate Similarity NPC470620
0.7843 Intermediate Similarity NPC472899
0.7843 Intermediate Similarity NPC476592
0.7843 Intermediate Similarity NPC472898
0.7843 Intermediate Similarity NPC472900
0.7841 Intermediate Similarity NPC476314
0.7841 Intermediate Similarity NPC52755
0.7835 Intermediate Similarity NPC476894
0.783 Intermediate Similarity NPC317210
0.7826 Intermediate Similarity NPC474349
0.7826 Intermediate Similarity NPC474189
0.7826 Intermediate Similarity NPC290731
0.7822 Intermediate Similarity NPC474822
0.7812 Intermediate Similarity NPC307776
0.7812 Intermediate Similarity NPC98193
0.7802 Intermediate Similarity NPC211135
0.7802 Intermediate Similarity NPC85095
0.7802 Intermediate Similarity NPC216420
0.7802 Intermediate Similarity NPC474634
0.78 Intermediate Similarity NPC476897
0.78 Intermediate Similarity NPC235920
0.78 Intermediate Similarity NPC470434
0.78 Intermediate Similarity NPC96784
0.7789 Intermediate Similarity NPC192437
0.7789 Intermediate Similarity NPC270511
0.7789 Intermediate Similarity NPC14380
0.7789 Intermediate Similarity NPC473956
0.7789 Intermediate Similarity NPC245410
0.7789 Intermediate Similarity NPC475751
0.7789 Intermediate Similarity NPC470390
0.7788 Intermediate Similarity NPC472901
0.7778 Intermediate Similarity NPC209620
0.7778 Intermediate Similarity NPC216260
0.7778 Intermediate Similarity NPC476646
0.7778 Intermediate Similarity NPC275865
0.7778 Intermediate Similarity NPC23852
0.7778 Intermediate Similarity NPC470383
0.7778 Intermediate Similarity NPC5358
0.7778 Intermediate Similarity NPC102426
0.7778 Intermediate Similarity NPC300179
0.7778 Intermediate Similarity NPC474531
0.7767 Intermediate Similarity NPC473165
0.7755 Intermediate Similarity NPC90583
0.7755 Intermediate Similarity NPC129569
0.7755 Intermediate Similarity NPC471903
0.7755 Intermediate Similarity NPC88009
0.7755 Intermediate Similarity NPC276103
0.7755 Intermediate Similarity NPC54248
0.7745 Intermediate Similarity NPC471111
0.7742 Intermediate Similarity NPC293287
0.7742 Intermediate Similarity NPC121981
0.7742 Intermediate Similarity NPC152808
0.7736 Intermediate Similarity NPC477050
0.7732 Intermediate Similarity NPC473258
0.7723 Intermediate Similarity NPC165578
0.7723 Intermediate Similarity NPC469316
0.7717 Intermediate Similarity NPC83702
0.7717 Intermediate Similarity NPC205845
0.7717 Intermediate Similarity NPC15534
0.7708 Intermediate Similarity NPC219516
0.77 Intermediate Similarity NPC469942
0.77 Intermediate Similarity NPC230546
0.77 Intermediate Similarity NPC38855
0.77 Intermediate Similarity NPC471242
0.7692 Intermediate Similarity NPC50964
0.7692 Intermediate Similarity NPC50124
0.7692 Intermediate Similarity NPC30166
0.7692 Intermediate Similarity NPC101462
0.7692 Intermediate Similarity NPC49964
0.7684 Intermediate Similarity NPC128066
0.7684 Intermediate Similarity NPC101886
0.7684 Intermediate Similarity NPC105495
0.7684 Intermediate Similarity NPC109744
0.7677 Intermediate Similarity NPC473244
0.7677 Intermediate Similarity NPC477226
0.7677 Intermediate Similarity NPC316604
0.7677 Intermediate Similarity NPC240372
0.767 Intermediate Similarity NPC474015
0.7667 Intermediate Similarity NPC236112
0.766 Intermediate Similarity NPC304083
0.766 Intermediate Similarity NPC149224
0.7647 Intermediate Similarity NPC473198
0.7647 Intermediate Similarity NPC475701
0.7642 Intermediate Similarity NPC473021
0.7642 Intermediate Similarity NPC472987
0.7634 Intermediate Similarity NPC266511
0.7634 Intermediate Similarity NPC298595
0.7634 Intermediate Similarity NPC274448
0.7629 Intermediate Similarity NPC274046
0.7629 Intermediate Similarity NPC27918
0.7629 Intermediate Similarity NPC110022
0.7629 Intermediate Similarity NPC198074
0.7624 Intermediate Similarity NPC289670
0.7624 Intermediate Similarity NPC155974
0.7624 Intermediate Similarity NPC472554
0.7619 Intermediate Similarity NPC284828
0.7619 Intermediate Similarity NPC472216
0.7619 Intermediate Similarity NPC128133
0.7619 Intermediate Similarity NPC5475

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC114389 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
0.8043 Intermediate Similarity NPD7524 Approved
0.798 Intermediate Similarity NPD4159 Approved
0.7717 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7609 Intermediate Similarity NPD6695 Phase 3
0.7473 Intermediate Similarity NPD6931 Approved
0.7473 Intermediate Similarity NPD6930 Phase 2
0.7363 Intermediate Similarity NPD6929 Approved
0.7292 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7292 Intermediate Similarity NPD7750 Discontinued
0.7283 Intermediate Similarity NPD7514 Phase 3
0.7283 Intermediate Similarity NPD7525 Registered
0.7282 Intermediate Similarity NPD5344 Discontinued
0.7222 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD6902 Approved
0.7143 Intermediate Similarity NPD5776 Phase 2
0.7143 Intermediate Similarity NPD6925 Approved
0.7111 Intermediate Similarity NPD7339 Approved
0.7111 Intermediate Similarity NPD6942 Approved
0.7097 Intermediate Similarity NPD7332 Phase 2
0.7083 Intermediate Similarity NPD6893 Approved
0.7065 Intermediate Similarity NPD7145 Approved
0.7033 Intermediate Similarity NPD6933 Approved
0.7033 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD7640 Approved
0.7019 Intermediate Similarity NPD7639 Approved
0.7018 Intermediate Similarity NPD7516 Approved
0.7 Intermediate Similarity NPD7087 Discontinued
0.6991 Remote Similarity NPD7115 Discovery
0.6989 Remote Similarity NPD7645 Phase 2
0.6957 Remote Similarity NPD6932 Approved
0.6944 Remote Similarity NPD5954 Clinical (unspecified phase)
0.693 Remote Similarity NPD7328 Approved
0.693 Remote Similarity NPD7327 Approved
0.6923 Remote Similarity NPD7638 Approved
0.6915 Remote Similarity NPD4748 Discontinued
0.6887 Remote Similarity NPD7632 Discontinued
0.6857 Remote Similarity NPD6648 Approved
0.6842 Remote Similarity NPD6898 Phase 1
0.6813 Remote Similarity NPD6924 Approved
0.6813 Remote Similarity NPD6926 Approved
0.6809 Remote Similarity NPD6683 Phase 2
0.6762 Remote Similarity NPD4225 Approved
0.6752 Remote Similarity NPD8378 Approved
0.6752 Remote Similarity NPD8380 Approved
0.6752 Remote Similarity NPD8296 Approved
0.6752 Remote Similarity NPD8033 Approved
0.6752 Remote Similarity NPD8379 Approved
0.6752 Remote Similarity NPD8335 Approved
0.6742 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6733 Remote Similarity NPD3168 Discontinued
0.6667 Remote Similarity NPD8377 Approved
0.6667 Remote Similarity NPD8294 Approved
0.6667 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7637 Suspended
0.6636 Remote Similarity NPD6412 Phase 2
0.6633 Remote Similarity NPD4786 Approved
0.661 Remote Similarity NPD7503 Approved
0.6598 Remote Similarity NPD3667 Approved
0.6562 Remote Similarity NPD7509 Discontinued
0.6559 Remote Similarity NPD8264 Approved
0.6552 Remote Similarity NPD371 Approved
0.6526 Remote Similarity NPD7322 Clinical (unspecified phase)
0.65 Remote Similarity NPD3618 Phase 1
0.6471 Remote Similarity NPD5328 Approved
0.6452 Remote Similarity NPD4784 Approved
0.6452 Remote Similarity NPD4785 Approved
0.6442 Remote Similarity NPD6399 Phase 3
0.6442 Remote Similarity NPD4202 Approved
0.6435 Remote Similarity NPD4632 Approved
0.6429 Remote Similarity NPD6686 Approved
0.6429 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6422 Remote Similarity NPD5211 Phase 2
0.6413 Remote Similarity NPD7151 Approved
0.6413 Remote Similarity NPD7150 Approved
0.6413 Remote Similarity NPD4243 Approved
0.6413 Remote Similarity NPD7152 Approved
0.6396 Remote Similarity NPD6008 Approved
0.6396 Remote Similarity NPD6402 Approved
0.6396 Remote Similarity NPD5739 Approved
0.6396 Remote Similarity NPD6675 Approved
0.6396 Remote Similarity NPD7128 Approved
0.6396 Remote Similarity NPD6640 Phase 3
0.6393 Remote Similarity NPD7507 Approved
0.6387 Remote Similarity NPD6054 Approved
0.6387 Remote Similarity NPD6059 Approved
0.6387 Remote Similarity NPD6319 Approved
0.6374 Remote Similarity NPD6923 Approved
0.6374 Remote Similarity NPD6922 Approved
0.6371 Remote Similarity NPD7319 Approved
0.6355 Remote Similarity NPD4755 Approved
0.6348 Remote Similarity NPD8297 Approved
0.6346 Remote Similarity NPD6079 Approved
0.6316 Remote Similarity NPD4634 Approved
0.6306 Remote Similarity NPD5141 Approved
0.6304 Remote Similarity NPD7143 Approved
0.6304 Remote Similarity NPD7144 Approved
0.6283 Remote Similarity NPD7320 Approved
0.6283 Remote Similarity NPD6881 Approved
0.6283 Remote Similarity NPD6899 Approved
0.6281 Remote Similarity NPD6370 Approved
0.6271 Remote Similarity NPD8295 Clinical (unspecified phase)
0.625 Remote Similarity NPD5357 Phase 1
0.6239 Remote Similarity NPD4696 Approved
0.6239 Remote Similarity NPD5285 Approved
0.6239 Remote Similarity NPD5286 Approved
0.6239 Remote Similarity NPD4700 Approved
0.623 Remote Similarity NPD7604 Phase 2
0.6228 Remote Similarity NPD6372 Approved
0.6228 Remote Similarity NPD6373 Approved
0.6224 Remote Similarity NPD6928 Phase 2
0.6198 Remote Similarity NPD6015 Approved
0.6198 Remote Similarity NPD6016 Approved
0.6195 Remote Similarity NPD5697 Approved
0.6195 Remote Similarity NPD5701 Approved
0.6179 Remote Similarity NPD7492 Approved
0.6174 Remote Similarity NPD7102 Approved
0.6174 Remote Similarity NPD6883 Approved
0.6174 Remote Similarity NPD7290 Approved
0.6154 Remote Similarity NPD8133 Approved
0.6154 Remote Similarity NPD6051 Approved
0.6148 Remote Similarity NPD5988 Approved
0.6139 Remote Similarity NPD3665 Phase 1
0.6139 Remote Similarity NPD3133 Approved
0.6139 Remote Similarity NPD3666 Approved
0.6134 Remote Similarity NPD6009 Approved
0.6132 Remote Similarity NPD8171 Discontinued
0.6129 Remote Similarity NPD6616 Approved
0.6126 Remote Similarity NPD3653 Clinical (unspecified phase)
0.6126 Remote Similarity NPD5224 Approved
0.6126 Remote Similarity NPD4633 Approved
0.6126 Remote Similarity NPD5226 Approved
0.6126 Remote Similarity NPD5225 Approved
0.6121 Remote Similarity NPD6847 Approved
0.6121 Remote Similarity NPD6649 Approved
0.6121 Remote Similarity NPD8130 Phase 1
0.6121 Remote Similarity NPD6617 Approved
0.6121 Remote Similarity NPD6869 Approved
0.6121 Remote Similarity NPD6650 Approved
0.6116 Remote Similarity NPD7741 Discontinued
0.6095 Remote Similarity NPD7838 Discovery
0.6095 Remote Similarity NPD46 Approved
0.6095 Remote Similarity NPD6698 Approved
0.6095 Remote Similarity NPD7136 Phase 2
0.6087 Remote Similarity NPD6012 Approved
0.6087 Remote Similarity NPD6014 Approved
0.6087 Remote Similarity NPD6013 Approved
0.608 Remote Similarity NPD7078 Approved
0.608 Remote Similarity NPD8293 Discontinued
0.6078 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6071 Remote Similarity NPD5175 Approved
0.6071 Remote Similarity NPD5174 Approved
0.6068 Remote Similarity NPD6882 Approved
0.6066 Remote Similarity NPD5983 Phase 2
0.6055 Remote Similarity NPD6083 Phase 2
0.6055 Remote Similarity NPD6084 Phase 2
0.6042 Remote Similarity NPD4190 Phase 3
0.6042 Remote Similarity NPD5275 Approved
0.6038 Remote Similarity NPD8035 Phase 2
0.6038 Remote Similarity NPD8034 Phase 2
0.6036 Remote Similarity NPD5223 Approved
0.6032 Remote Similarity NPD7736 Approved
0.6 Remote Similarity NPD6011 Approved
0.6 Remote Similarity NPD4753 Phase 2
0.6 Remote Similarity NPD6336 Discontinued
0.5983 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5981 Remote Similarity NPD5779 Approved
0.5981 Remote Similarity NPD5778 Approved
0.598 Remote Similarity NPD3668 Phase 3
0.5968 Remote Similarity NPD6067 Discontinued
0.5965 Remote Similarity NPD4768 Approved
0.5965 Remote Similarity NPD4767 Approved
0.5963 Remote Similarity NPD5221 Approved
0.5963 Remote Similarity NPD5222 Approved
0.5963 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5963 Remote Similarity NPD4697 Phase 3
0.596 Remote Similarity NPD4195 Approved
0.5957 Remote Similarity NPD4787 Phase 1
0.5957 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5955 Remote Similarity NPD368 Approved
0.5932 Remote Similarity NPD6053 Discontinued
0.5929 Remote Similarity NPD4754 Approved
0.5926 Remote Similarity NPD7748 Approved
0.5909 Remote Similarity NPD7902 Approved
0.5909 Remote Similarity NPD5173 Approved
0.5906 Remote Similarity NPD6033 Approved
0.5897 Remote Similarity NPD6371 Approved
0.5888 Remote Similarity NPD7515 Phase 2
0.5876 Remote Similarity NPD3703 Phase 2
0.5865 Remote Similarity NPD5330 Approved
0.5865 Remote Similarity NPD6684 Approved
0.5865 Remote Similarity NPD7334 Approved
0.5865 Remote Similarity NPD5279 Phase 3
0.5865 Remote Similarity NPD7146 Approved
0.5865 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5865 Remote Similarity NPD7521 Approved
0.5865 Remote Similarity NPD6409 Approved
0.5862 Remote Similarity NPD5128 Approved
0.5862 Remote Similarity NPD4730 Approved
0.5862 Remote Similarity NPD4729 Approved

Structure

External Identifiers

PubChem CID   10895554
ChEMBL   CHEMBL484031
ZINC  

Physicochemical Properties

Molecular Weight:  444.36
ALogP:  0.2857
MLogP:  4.32
XLogP:  7.877
# Rotatable Bonds:  14
Polar Surface Area:  52.99
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  32

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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