Natural Product: NPC107668

Natural Product ID:  NPC107668
Common Name:   Acalycixeniolide J
IUPAC Name:   (4S,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
Synonyms:   Acalycixeniolide J
Molecular Formula:   C20H30O3
Standard InCHIKey:  ZZTRCQYPYKJCGX-KFPUUFLVSA-N
Standard InCHI:  InChI=1S/C20H30O3/c1-14-7-5-8-15(2)18-13-23-19(21)17(16(18)11-10-14)9-6-12-20(3,4)22/h6-7,12,16-18,22H,2,5,8-11,13H2,1,3-4H3/b12-6+,14-7+/t16-,17+,18+/m1/s1
Canonical SMILES:  C/C/1=CCCC(=C)[C@H]2[C@H](CC1)[C@H](C/C=C/C(O)(C)C)C(=O)OC2
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
NPO32884 acalycigorgia inermis Species Acanthogorgiidae Eukaryota PMID[11325246]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens LC50 = 2 ug/ml 23675610

  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 NPC107668 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
0.9583 High Similarity NPC110461
0.9583 High Similarity NPC12740
0.9315 High Similarity NPC61863
0.9103 High Similarity NPC196487
0.9103 High Similarity NPC14575
0.8904 High Similarity NPC135703
0.8875 High Similarity NPC234038
0.8816 High Similarity NPC474341
0.875 High Similarity NPC474369
0.8642 High Similarity NPC116575
0.8421 Intermediate Similarity NPC475861
0.8415 Intermediate Similarity NPC198314
0.8333 Intermediate Similarity NPC106040
0.8333 Intermediate Similarity NPC212598
0.8333 Intermediate Similarity NPC115179
0.8256 Intermediate Similarity NPC476049
0.8228 Intermediate Similarity NPC469617
0.8171 Intermediate Similarity NPC474776
0.8148 Intermediate Similarity NPC475936
0.8049 Intermediate Similarity NPC53867
0.8025 Intermediate Similarity NPC325031
0.7952 Intermediate Similarity NPC70424
0.7952 Intermediate Similarity NPC243618
0.7952 Intermediate Similarity NPC295799
0.7901 Intermediate Similarity NPC233377
0.7901 Intermediate Similarity NPC103634
0.7882 Intermediate Similarity NPC86005
0.7875 Intermediate Similarity NPC267231
0.7875 Intermediate Similarity NPC121200
0.7865 Intermediate Similarity NPC272050
0.7848 Intermediate Similarity NPC474447
0.7816 Intermediate Similarity NPC214844
0.7763 Intermediate Similarity NPC199557
0.775 Intermediate Similarity NPC281296
0.7722 Intermediate Similarity NPC324762
0.7722 Intermediate Similarity NPC60718
0.7711 Intermediate Similarity NPC85772
0.7674 Intermediate Similarity NPC474765
0.7662 Intermediate Similarity NPC475310
0.7625 Intermediate Similarity NPC271070
0.7625 Intermediate Similarity NPC279537
0.7619 Intermediate Similarity NPC52609
0.7619 Intermediate Similarity NPC1761
0.7619 Intermediate Similarity NPC250315
0.7619 Intermediate Similarity NPC475842
0.7595 Intermediate Similarity NPC474551
0.759 Intermediate Similarity NPC475481
0.759 Intermediate Similarity NPC79277
0.7561 Intermediate Similarity NPC89128
0.7558 Intermediate Similarity NPC476982
0.7558 Intermediate Similarity NPC202394
0.7531 Intermediate Similarity NPC7563
0.7531 Intermediate Similarity NPC320630
0.7531 Intermediate Similarity NPC116177
0.7529 Intermediate Similarity NPC72464
0.7529 Intermediate Similarity NPC9868
0.7527 Intermediate Similarity NPC475053
0.75 Intermediate Similarity NPC474252
0.75 Intermediate Similarity NPC145963
0.75 Intermediate Similarity NPC199445
0.75 Intermediate Similarity NPC472875
0.7471 Intermediate Similarity NPC231599
0.7471 Intermediate Similarity NPC477959
0.7471 Intermediate Similarity NPC128644
0.7471 Intermediate Similarity NPC312561
0.7468 Intermediate Similarity NPC167145
0.7468 Intermediate Similarity NPC474543
0.7468 Intermediate Similarity NPC238425
0.7468 Intermediate Similarity NPC472018
0.7468 Intermediate Similarity NPC470237
0.7442 Intermediate Similarity NPC125290
0.7442 Intermediate Similarity NPC28887
0.7442 Intermediate Similarity NPC261380
0.7439 Intermediate Similarity NPC127526
0.7439 Intermediate Similarity NPC192006
0.7439 Intermediate Similarity NPC239098
0.7439 Intermediate Similarity NPC179028
0.7439 Intermediate Similarity NPC4436
0.7439 Intermediate Similarity NPC108816
0.7439 Intermediate Similarity NPC93763
0.7439 Intermediate Similarity NPC471220
0.7436 Intermediate Similarity NPC4299
0.7436 Intermediate Similarity NPC472955
0.7436 Intermediate Similarity NPC69462
0.7412 Intermediate Similarity NPC69469
0.7407 Intermediate Similarity NPC471726
0.7407 Intermediate Similarity NPC469514
0.7407 Intermediate Similarity NPC474527
0.7381 Intermediate Similarity NPC14203
0.7381 Intermediate Similarity NPC88735
0.7381 Intermediate Similarity NPC229584
0.7381 Intermediate Similarity NPC52861
0.7381 Intermediate Similarity NPC470241
0.7381 Intermediate Similarity NPC327002
0.7375 Intermediate Similarity NPC472966
0.7375 Intermediate Similarity NPC330016
0.7356 Intermediate Similarity NPC476104
0.7356 Intermediate Similarity NPC122502
0.7356 Intermediate Similarity NPC82979
0.7342 Intermediate Similarity NPC163003
0.7342 Intermediate Similarity NPC472254
0.7342 Intermediate Similarity NPC126061
0.7342 Intermediate Similarity NPC129665
0.7333 Intermediate Similarity NPC475972
0.7333 Intermediate Similarity NPC111114
0.7333 Intermediate Similarity NPC34883
0.7333 Intermediate Similarity NPC219874
0.7333 Intermediate Similarity NPC300312
0.7333 Intermediate Similarity NPC303697
0.7333 Intermediate Similarity NPC261607
0.7326 Intermediate Similarity NPC472957
0.7326 Intermediate Similarity NPC476804
0.7326 Intermediate Similarity NPC472958
0.7326 Intermediate Similarity NPC82297
0.7317 Intermediate Similarity NPC316324
0.7317 Intermediate Similarity NPC41780
0.7317 Intermediate Similarity NPC40049
0.7317 Intermediate Similarity NPC187568
0.7317 Intermediate Similarity NPC476439
0.7312 Intermediate Similarity NPC170131
0.7308 Intermediate Similarity NPC144511
0.7308 Intermediate Similarity NPC296522
0.7308 Intermediate Similarity NPC101622
0.7308 Intermediate Similarity NPC107130
0.7303 Intermediate Similarity NPC118011
0.7303 Intermediate Similarity NPC36668
0.7303 Intermediate Similarity NPC97577
0.7303 Intermediate Similarity NPC83423
0.7294 Intermediate Similarity NPC89555
0.7294 Intermediate Similarity NPC7414
0.7294 Intermediate Similarity NPC471159
0.7294 Intermediate Similarity NPC123880
0.7294 Intermediate Similarity NPC474291
0.7284 Intermediate Similarity NPC228978
0.7284 Intermediate Similarity NPC329852
0.7284 Intermediate Similarity NPC255060
0.7283 Intermediate Similarity NPC472469
0.7283 Intermediate Similarity NPC134067
0.7283 Intermediate Similarity NPC107476
0.7273 Intermediate Similarity NPC471738
0.7273 Intermediate Similarity NPC278895
0.7273 Intermediate Similarity NPC160138
0.7273 Intermediate Similarity NPC179659
0.7273 Intermediate Similarity NPC237540
0.7262 Intermediate Similarity NPC271104
0.7262 Intermediate Similarity NPC304795
0.7262 Intermediate Similarity NPC190008
0.7262 Intermediate Similarity NPC47747
0.7253 Intermediate Similarity NPC476416
0.7241 Intermediate Similarity NPC255307
0.7241 Intermediate Similarity NPC269638
0.7241 Intermediate Similarity NPC147921
0.7241 Intermediate Similarity NPC137033
0.7241 Intermediate Similarity NPC52628
0.7241 Intermediate Similarity NPC471344
0.7241 Intermediate Similarity NPC474547
0.7229 Intermediate Similarity NPC222210
0.7229 Intermediate Similarity NPC475994
0.7229 Intermediate Similarity NPC63445
0.7229 Intermediate Similarity NPC321514
0.7229 Intermediate Similarity NPC196653
0.7229 Intermediate Similarity NPC128276
0.7229 Intermediate Similarity NPC247783
0.7229 Intermediate Similarity NPC471465
0.7229 Intermediate Similarity NPC269543
0.7222 Intermediate Similarity NPC281942
0.7222 Intermediate Similarity NPC474761
0.7222 Intermediate Similarity NPC232426
0.7222 Intermediate Similarity NPC265856
0.7222 Intermediate Similarity NPC166554
0.7222 Intermediate Similarity NPC77337
0.7222 Intermediate Similarity NPC15059
0.7222 Intermediate Similarity NPC476004
0.7222 Intermediate Similarity NPC313670
0.7222 Intermediate Similarity NPC473448
0.7215 Intermediate Similarity NPC472017
0.7209 Intermediate Similarity NPC222358
0.7209 Intermediate Similarity NPC193198
0.7204 Intermediate Similarity NPC165332
0.7204 Intermediate Similarity NPC195645
0.7204 Intermediate Similarity NPC180722
0.7195 Intermediate Similarity NPC239127
0.7195 Intermediate Similarity NPC235906
0.7191 Intermediate Similarity NPC153805
0.7191 Intermediate Similarity NPC474471
0.7191 Intermediate Similarity NPC227379
0.7191 Intermediate Similarity NPC473151
0.7191 Intermediate Similarity NPC473658
0.7191 Intermediate Similarity NPC472008
0.7191 Intermediate Similarity NPC26078
0.7179 Intermediate Similarity NPC476614
0.7176 Intermediate Similarity NPC112868
0.7176 Intermediate Similarity NPC47031
0.7176 Intermediate Similarity NPC141810
0.7176 Intermediate Similarity NPC471325
0.7174 Intermediate Similarity NPC475572
0.716 Intermediate Similarity NPC476355
0.716 Intermediate Similarity NPC18819
0.716 Intermediate Similarity NPC46610
0.716 Intermediate Similarity NPC140287

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC107668 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
0.7619 Intermediate Similarity NPD5362 Discontinued
0.7619 Intermediate Similarity NPD7154 Phase 3
0.7444 Intermediate Similarity NPD5778 Approved
0.7444 Intermediate Similarity NPD5779 Approved
0.7356 Intermediate Similarity NPD5786 Approved
0.7303 Intermediate Similarity NPD6101 Approved
0.7303 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7294 Intermediate Similarity NPD4270 Approved
0.7294 Intermediate Similarity NPD4269 Approved
0.7284 Intermediate Similarity NPD8039 Approved
0.7262 Intermediate Similarity NPD5790 Clinical (unspecified phase)
0.7262 Intermediate Similarity NPD4822 Approved
0.7262 Intermediate Similarity NPD4821 Approved
0.7262 Intermediate Similarity NPD4820 Approved
0.7262 Intermediate Similarity NPD4819 Approved
0.7229 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD7839 Suspended
0.7176 Intermediate Similarity NPD5369 Approved
0.7143 Intermediate Similarity NPD6411 Approved
0.7143 Intermediate Similarity NPD7983 Approved
0.7093 Intermediate Similarity NPD6435 Approved
0.7059 Intermediate Similarity NPD4252 Approved
0.7045 Intermediate Similarity NPD5363 Approved
0.7033 Intermediate Similarity NPD6698 Approved
0.7033 Intermediate Similarity NPD46 Approved
0.7024 Intermediate Similarity NPD4271 Approved
0.7024 Intermediate Similarity NPD4268 Approved
0.7011 Intermediate Similarity NPD5331 Approved
0.7011 Intermediate Similarity NPD5332 Approved
0.6977 Remote Similarity NPD4790 Discontinued
0.6966 Remote Similarity NPD6422 Discontinued
0.6923 Remote Similarity NPD7331 Phase 2
0.6897 Remote Similarity NPD4752 Clinical (unspecified phase)
0.686 Remote Similarity NPD5368 Approved
0.6848 Remote Similarity NPD5785 Approved
0.6795 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6778 Remote Similarity NPD4249 Approved
0.6706 Remote Similarity NPD4756 Discovery
0.6703 Remote Similarity NPD3573 Approved
0.6703 Remote Similarity NPD4251 Approved
0.6703 Remote Similarity NPD4250 Approved
0.6667 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3172 Approved
0.6667 Remote Similarity NPD1694 Approved
0.6596 Remote Similarity NPD7637 Suspended
0.6582 Remote Similarity NPD7341 Phase 2
0.6575 Remote Similarity NPD3195 Phase 2
0.6575 Remote Similarity NPD3196 Approved
0.6575 Remote Similarity NPD4266 Approved
0.6575 Remote Similarity NPD3194 Approved
0.6562 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6531 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6526 Remote Similarity NPD6399 Phase 3
0.6494 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6484 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6458 Remote Similarity NPD5282 Discontinued
0.6456 Remote Similarity NPD3197 Phase 1
0.6421 Remote Similarity NPD4810 Clinical (unspecified phase)
0.642 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6413 Remote Similarity NPD6684 Approved
0.6413 Remote Similarity NPD4519 Discontinued
0.6413 Remote Similarity NPD7521 Approved
0.6413 Remote Similarity NPD7334 Approved
0.6413 Remote Similarity NPD6409 Approved
0.6413 Remote Similarity NPD7146 Approved
0.6413 Remote Similarity NPD5330 Approved
0.6413 Remote Similarity NPD4623 Approved
0.641 Remote Similarity NPD368 Approved
0.6392 Remote Similarity NPD5695 Phase 3
0.6389 Remote Similarity NPD28 Approved
0.6389 Remote Similarity NPD29 Approved
0.6383 Remote Similarity NPD1695 Approved
0.6383 Remote Similarity NPD5370 Suspended
0.6333 Remote Similarity NPD3667 Approved
0.6333 Remote Similarity NPD5209 Approved
0.6321 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6289 Remote Similarity NPD7748 Approved
0.6277 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6277 Remote Similarity NPD6672 Approved
0.6277 Remote Similarity NPD5737 Approved
0.6277 Remote Similarity NPD6903 Approved
0.6263 Remote Similarity NPD6083 Phase 2
0.6263 Remote Similarity NPD6084 Phase 2
0.625 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6237 Remote Similarity NPD6098 Approved
0.6203 Remote Similarity NPD4193 Approved
0.6203 Remote Similarity NPD4194 Approved
0.6203 Remote Similarity NPD4192 Approved
0.6203 Remote Similarity NPD4191 Approved
0.62 Remote Similarity NPD4225 Approved
0.62 Remote Similarity NPD5696 Approved
0.6196 Remote Similarity NPD4786 Approved
0.6146 Remote Similarity NPD7838 Discovery
0.6146 Remote Similarity NPD5207 Approved
0.6146 Remote Similarity NPD3672 Approved
0.6146 Remote Similarity NPD3673 Approved
0.6139 Remote Similarity NPD7640 Approved
0.6139 Remote Similarity NPD6648 Approved
0.6139 Remote Similarity NPD7639 Approved
0.6129 Remote Similarity NPD1696 Phase 3
0.6111 Remote Similarity NPD3173 Approved
0.6111 Remote Similarity NPD6053 Discontinued
0.6111 Remote Similarity NPD4695 Discontinued
0.6106 Remote Similarity NPD8513 Phase 3
0.6106 Remote Similarity NPD8515 Approved
0.6106 Remote Similarity NPD8516 Approved
0.6106 Remote Similarity NPD8517 Approved
0.6105 Remote Similarity NPD5208 Approved
0.61 Remote Similarity NPD7902 Approved
0.6098 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6095 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6095 Remote Similarity NPD5697 Approved
0.6092 Remote Similarity NPD8264 Approved
0.6082 Remote Similarity NPD5284 Approved
0.6082 Remote Similarity NPD5693 Phase 1
0.6082 Remote Similarity NPD5281 Approved
0.6082 Remote Similarity NPD7515 Phase 2
0.6082 Remote Similarity NPD5694 Approved
0.6078 Remote Similarity NPD5344 Discontinued
0.6075 Remote Similarity NPD6371 Approved
0.6067 Remote Similarity NPD3732 Approved
0.6067 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6058 Remote Similarity NPD5909 Discontinued
0.6053 Remote Similarity NPD342 Phase 1
0.6042 Remote Similarity NPD6080 Approved
0.6042 Remote Similarity NPD6673 Approved
0.6042 Remote Similarity NPD6904 Approved
0.604 Remote Similarity NPD7638 Approved
0.6038 Remote Similarity NPD6686 Approved
0.6038 Remote Similarity NPD6881 Approved
0.6038 Remote Similarity NPD6011 Approved
0.6038 Remote Similarity NPD6899 Approved
0.6036 Remote Similarity NPD7115 Discovery
0.6022 Remote Similarity NPD3666 Approved
0.6022 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6022 Remote Similarity NPD3668 Phase 3
0.6022 Remote Similarity NPD3665 Phase 1
0.6022 Remote Similarity NPD3133 Approved
0.6 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6 Remote Similarity NPD5739 Approved
0.6 Remote Similarity NPD6675 Approved
0.6 Remote Similarity NPD6402 Approved
0.6 Remote Similarity NPD7128 Approved
0.5981 Remote Similarity NPD6014 Approved
0.5981 Remote Similarity NPD6012 Approved
0.5981 Remote Similarity NPD6013 Approved
0.5979 Remote Similarity NPD5692 Phase 3
0.5978 Remote Similarity NPD4223 Phase 3
0.5978 Remote Similarity NPD4221 Approved
0.5972 Remote Similarity NPD622 Approved
0.5972 Remote Similarity NPD5343 Approved
0.5962 Remote Similarity NPD6647 Phase 2
0.596 Remote Similarity NPD7900 Approved
0.596 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5946 Remote Similarity NPD6927 Phase 3
0.5943 Remote Similarity NPD5701 Approved
0.5938 Remote Similarity NPD4518 Approved
0.5934 Remote Similarity NPD7514 Phase 3
0.5934 Remote Similarity NPD7332 Phase 2
0.5926 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5926 Remote Similarity NPD6420 Discontinued
0.5926 Remote Similarity NPD7290 Approved
0.5926 Remote Similarity NPD6883 Approved
0.5926 Remote Similarity NPD7102 Approved
0.5918 Remote Similarity NPD6079 Approved
0.5918 Remote Similarity NPD6050 Approved
0.5915 Remote Similarity NPD3174 Discontinued
0.5914 Remote Similarity NPD6110 Phase 1
0.5914 Remote Similarity NPD6695 Phase 3
0.5909 Remote Similarity NPD3702 Approved
0.5904 Remote Similarity NPD3704 Approved
0.59 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5895 Remote Similarity NPD5690 Phase 2
0.5895 Remote Similarity NPD3618 Phase 1
0.5895 Remote Similarity NPD5279 Phase 3
0.5888 Remote Similarity NPD7320 Approved
0.5876 Remote Similarity NPD5328 Approved
0.5876 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5876 Remote Similarity NPD6051 Approved
0.5876 Remote Similarity NPD4753 Phase 2
0.5872 Remote Similarity NPD6650 Approved
0.5872 Remote Similarity NPD8130 Phase 1
0.5872 Remote Similarity NPD6847 Approved
0.5872 Remote Similarity NPD6649 Approved
0.5872 Remote Similarity NPD6869 Approved
0.5872 Remote Similarity NPD6617 Approved
0.587 Remote Similarity NPD857 Phase 3
0.5865 Remote Similarity NPD5211 Phase 2
0.5851 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5851 Remote Similarity NPD4197 Approved
0.5849 Remote Similarity NPD6008 Approved
0.5847 Remote Similarity NPD8074 Phase 3
0.5842 Remote Similarity NPD1989 Approved
0.5842 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5833 Remote Similarity NPD6372 Approved
0.5833 Remote Similarity NPD6373 Approved
0.5818 Remote Similarity NPD6882 Approved
0.5818 Remote Similarity NPD8297 Approved
0.5816 Remote Similarity NPD1090 Approved
0.5816 Remote Similarity NPD1089 Approved

Structure

External Identifiers

PubChem CID   10313836
ChEMBL   CHEMBL478951
ZINC  

Physicochemical Properties

Molecular Weight:  318.22
ALogP:  1.8897
MLogP:  3.33
XLogP:  3.575
# Rotatable Bonds:  7
Polar Surface Area:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  23

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs