Natural Product: NPC478057

Natural Product ID:  NPC478057
Common Name:   Suberitenone D
IUPAC Name:   [(2R,4aR,4bR,8aS,9R,10aS)-2-hydroxy-2-[(1R,2R)-2-hydroxy-4-methyl-5-oxocyclohex-3-en-1-yl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate
Synonyms:   Suberitenone D
Molecular Formula:   C27H42O5
Standard InCHIKey:  DSZZAWMJNZOMHU-JUOYVMLESA-N
Standard InCHI:  InChI=1S/C27H42O5/c1-16-12-20(30)18(13-19(16)29)27(31)11-8-22-25(5,15-27)14-21(32-17(2)28)23-24(3,4)9-7-10-26(22,23)6/h12,18,20-23,30-31H,7-11,13-15H2,1-6H3/t18-,20-,21-,22-,23+,25+,26-,27-/m1/s1
Canonical SMILES:  CC(=O)O[C@@H]1C[C@@]2(C)C[C@](O)(CC[C@H]2[C@@]2([C@@H]1C(C)(C)CCC2)C)[C@@H]1CC(=O)C(=C[C@H]1O)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
NPO33658 Suberites sp. Species Suberitidae Eukaryota Antarctica PMID[15104501]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens LC50 > 100 ug/ml 15104501
NPT79 Organism Bacillus subtilis Bacillus subtilis IZ < 3 mm 15104501
NPT20 Organism Candida albicans Candida albicans IZ < 3 mm 15104501
NPT19 Organism Escherichia coli Escherichia coli IZ < 3 mm 15104501
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ < 3 mm 15104501
NPT174 Organism Streptococcus Streptococcus IZ < 3 mm 15104501

  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 NPC478057 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
0.9388 High Similarity NPC95899
0.9175 High Similarity NPC478056
0.9 High Similarity NPC95585
0.9 High Similarity NPC282233
0.8857 High Similarity NPC90952
0.8842 High Similarity NPC232202
0.8835 High Similarity NPC275539
0.8835 High Similarity NPC189075
0.8776 High Similarity NPC202833
0.8774 High Similarity NPC25909
0.8738 High Similarity NPC110496
0.8713 High Similarity NPC165250
0.87 High Similarity NPC471041
0.8687 High Similarity NPC170131
0.8687 High Similarity NPC89225
0.8687 High Similarity NPC476878
0.8687 High Similarity NPC476879
0.8679 High Similarity NPC277769
0.8673 High Similarity NPC474727
0.866 High Similarity NPC272075
0.866 High Similarity NPC295643
0.866 High Similarity NPC214756
0.8632 High Similarity NPC48107
0.8632 High Similarity NPC104560
0.8627 High Similarity NPC476889
0.8614 High Similarity NPC471412
0.86 High Similarity NPC471966
0.8586 High Similarity NPC98874
0.8586 High Similarity NPC116457
0.8586 High Similarity NPC234993
0.8586 High Similarity NPC134072
0.8586 High Similarity NPC167193
0.8586 High Similarity NPC472806
0.8571 High Similarity NPC310546
0.8571 High Similarity NPC74751
0.8557 High Similarity NPC145067
0.8557 High Similarity NPC4036
0.8557 High Similarity NPC233455
0.8557 High Similarity NPC198054
0.8557 High Similarity NPC158030
0.8557 High Similarity NPC472978
0.8557 High Similarity NPC65120
0.8529 High Similarity NPC136289
0.8529 High Similarity NPC293753
0.8529 High Similarity NPC22388
0.8529 High Similarity NPC476081
0.8529 High Similarity NPC40918
0.8529 High Similarity NPC476890
0.8515 High Similarity NPC471413
0.8515 High Similarity NPC251680
0.8505 High Similarity NPC4573
0.8505 High Similarity NPC194951
0.8505 High Similarity NPC12046
0.85 High Similarity NPC26413
0.85 High Similarity NPC253826
0.85 High Similarity NPC473456
0.8485 Intermediate Similarity NPC271195
0.8485 Intermediate Similarity NPC266899
0.8485 Intermediate Similarity NPC290481
0.8485 Intermediate Similarity NPC148523
0.8476 Intermediate Similarity NPC473483
0.8476 Intermediate Similarity NPC325054
0.8469 Intermediate Similarity NPC86368
0.8469 Intermediate Similarity NPC151722
0.8469 Intermediate Similarity NPC476416
0.8469 Intermediate Similarity NPC118490
0.8468 Intermediate Similarity NPC476962
0.8454 Intermediate Similarity NPC291028
0.8447 Intermediate Similarity NPC112009
0.8447 Intermediate Similarity NPC471208
0.8447 Intermediate Similarity NPC90177
0.8447 Intermediate Similarity NPC254202
0.8447 Intermediate Similarity NPC275583
0.8447 Intermediate Similarity NPC120321
0.8431 Intermediate Similarity NPC476888
0.8431 Intermediate Similarity NPC93744
0.8431 Intermediate Similarity NPC97435
0.8431 Intermediate Similarity NPC235142
0.8431 Intermediate Similarity NPC118964
0.8431 Intermediate Similarity NPC81530
0.8431 Intermediate Similarity NPC115862
0.8426 Intermediate Similarity NPC157441
0.8426 Intermediate Similarity NPC122056
0.8426 Intermediate Similarity NPC962
0.8421 Intermediate Similarity NPC322159
0.8421 Intermediate Similarity NPC73038
0.8421 Intermediate Similarity NPC472985
0.8421 Intermediate Similarity NPC472986
0.8416 Intermediate Similarity NPC119036
0.8416 Intermediate Similarity NPC275086
0.8416 Intermediate Similarity NPC325229
0.8416 Intermediate Similarity NPC174663
0.84 Intermediate Similarity NPC7124
0.84 Intermediate Similarity NPC61369
0.84 Intermediate Similarity NPC5532
0.84 Intermediate Similarity NPC327179
0.84 Intermediate Similarity NPC469545
0.8393 Intermediate Similarity NPC67569
0.8384 Intermediate Similarity NPC191412
0.8384 Intermediate Similarity NPC114159
0.8384 Intermediate Similarity NPC159365
0.8384 Intermediate Similarity NPC6818
0.8384 Intermediate Similarity NPC119562
0.8384 Intermediate Similarity NPC91010
0.8384 Intermediate Similarity NPC279410
0.8381 Intermediate Similarity NPC475570
0.8381 Intermediate Similarity NPC143609
0.8381 Intermediate Similarity NPC187435
0.8381 Intermediate Similarity NPC67321
0.8367 Intermediate Similarity NPC475708
0.8367 Intermediate Similarity NPC473944
0.8367 Intermediate Similarity NPC105189
0.8367 Intermediate Similarity NPC252433
0.8364 Intermediate Similarity NPC134430
0.8351 Intermediate Similarity NPC314727
0.8351 Intermediate Similarity NPC130520
0.8351 Intermediate Similarity NPC59263
0.8351 Intermediate Similarity NPC263393
0.8351 Intermediate Similarity NPC61543
0.8351 Intermediate Similarity NPC477973
0.8351 Intermediate Similarity NPC225585
0.8351 Intermediate Similarity NPC121798
0.8351 Intermediate Similarity NPC281524
0.8351 Intermediate Similarity NPC234346
0.8351 Intermediate Similarity NPC127689
0.8351 Intermediate Similarity NPC472973
0.8351 Intermediate Similarity NPC293048
0.8351 Intermediate Similarity NPC270768
0.835 Intermediate Similarity NPC234892
0.835 Intermediate Similarity NPC162973
0.835 Intermediate Similarity NPC137430
0.8349 Intermediate Similarity NPC147912
0.8349 Intermediate Similarity NPC67259
0.8333 Intermediate Similarity NPC476767
0.8333 Intermediate Similarity NPC154072
0.8333 Intermediate Similarity NPC470074
0.8333 Intermediate Similarity NPC472972
0.8333 Intermediate Similarity NPC307954
0.8333 Intermediate Similarity NPC470063
0.8333 Intermediate Similarity NPC47024
0.8333 Intermediate Similarity NPC476274
0.8333 Intermediate Similarity NPC269530
0.8333 Intermediate Similarity NPC472002
0.8319 Intermediate Similarity NPC23786
0.8319 Intermediate Similarity NPC470265
0.8317 Intermediate Similarity NPC189880
0.8317 Intermediate Similarity NPC320306
0.8317 Intermediate Similarity NPC287668
0.8317 Intermediate Similarity NPC51499
0.8317 Intermediate Similarity NPC224356
0.8317 Intermediate Similarity NPC132753
0.8317 Intermediate Similarity NPC121402
0.8317 Intermediate Similarity NPC151681
0.8317 Intermediate Similarity NPC108078
0.8317 Intermediate Similarity NPC175351
0.8302 Intermediate Similarity NPC472219
0.8302 Intermediate Similarity NPC472217
0.8302 Intermediate Similarity NPC322903
0.8302 Intermediate Similarity NPC102843
0.8302 Intermediate Similarity NPC472218
0.8302 Intermediate Similarity NPC306265
0.83 Intermediate Similarity NPC279974
0.83 Intermediate Similarity NPC139570
0.83 Intermediate Similarity NPC139459
0.83 Intermediate Similarity NPC476245
0.83 Intermediate Similarity NPC53565
0.83 Intermediate Similarity NPC274417
0.8288 Intermediate Similarity NPC251310
0.8286 Intermediate Similarity NPC34768
0.8286 Intermediate Similarity NPC477877
0.8286 Intermediate Similarity NPC111952
0.8286 Intermediate Similarity NPC80566
0.8283 Intermediate Similarity NPC63118
0.8283 Intermediate Similarity NPC202728
0.8283 Intermediate Similarity NPC49776
0.8283 Intermediate Similarity NPC158059
0.8283 Intermediate Similarity NPC474436
0.8283 Intermediate Similarity NPC118519
0.8283 Intermediate Similarity NPC229281
0.8283 Intermediate Similarity NPC139692
0.8273 Intermediate Similarity NPC266728
0.8273 Intermediate Similarity NPC268954
0.8273 Intermediate Similarity NPC49492
0.8273 Intermediate Similarity NPC44170
0.8269 Intermediate Similarity NPC247957
0.8269 Intermediate Similarity NPC36688
0.8269 Intermediate Similarity NPC180204
0.8269 Intermediate Similarity NPC72151
0.8269 Intermediate Similarity NPC249187
0.8269 Intermediate Similarity NPC99266
0.8269 Intermediate Similarity NPC476848
0.8269 Intermediate Similarity NPC8196
0.8269 Intermediate Similarity NPC222153
0.8265 Intermediate Similarity NPC470589
0.8265 Intermediate Similarity NPC120840
0.8265 Intermediate Similarity NPC130278
0.8265 Intermediate Similarity NPC126369
0.8265 Intermediate Similarity NPC193750
0.8265 Intermediate Similarity NPC120968
0.8265 Intermediate Similarity NPC210037

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC478057 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
0.8571 High Similarity NPD7748 Approved
0.8557 High Similarity NPD7515 Phase 2
0.8515 High Similarity NPD7640 Approved
0.8515 High Similarity NPD7639 Approved
0.85 High Similarity NPD7902 Approved
0.8416 Intermediate Similarity NPD7638 Approved
0.82 Intermediate Similarity NPD7900 Approved
0.82 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.8198 Intermediate Similarity NPD7115 Discovery
0.7963 Intermediate Similarity NPD6899 Approved
0.7963 Intermediate Similarity NPD6881 Approved
0.7944 Intermediate Similarity NPD6675 Approved
0.7944 Intermediate Similarity NPD6402 Approved
0.7944 Intermediate Similarity NPD7128 Approved
0.7944 Intermediate Similarity NPD5739 Approved
0.7909 Intermediate Similarity NPD6649 Approved
0.7909 Intermediate Similarity NPD6650 Approved
0.789 Intermediate Similarity NPD6373 Approved
0.789 Intermediate Similarity NPD6372 Approved
0.787 Intermediate Similarity NPD5697 Approved
0.7857 Intermediate Similarity NPD3618 Phase 1
0.783 Intermediate Similarity NPD7632 Discontinued
0.7818 Intermediate Similarity NPD7102 Approved
0.7818 Intermediate Similarity NPD6883 Approved
0.7818 Intermediate Similarity NPD7290 Approved
0.7798 Intermediate Similarity NPD7320 Approved
0.7788 Intermediate Similarity NPD6084 Phase 2
0.7788 Intermediate Similarity NPD6083 Phase 2
0.7778 Intermediate Similarity NPD3573 Approved
0.7748 Intermediate Similarity NPD6847 Approved
0.7748 Intermediate Similarity NPD8130 Phase 1
0.7748 Intermediate Similarity NPD6617 Approved
0.7748 Intermediate Similarity NPD6869 Approved
0.7745 Intermediate Similarity NPD6399 Phase 3
0.7727 Intermediate Similarity NPD6012 Approved
0.7727 Intermediate Similarity NPD6013 Approved
0.7727 Intermediate Similarity NPD6014 Approved
0.7727 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7714 Intermediate Similarity NPD4225 Approved
0.7706 Intermediate Similarity NPD5701 Approved
0.77 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7679 Intermediate Similarity NPD6882 Approved
0.7679 Intermediate Similarity NPD8297 Approved
0.7664 Intermediate Similarity NPD5211 Phase 2
0.7658 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD6079 Approved
0.7636 Intermediate Similarity NPD6011 Approved
0.7636 Intermediate Similarity NPD6686 Approved
0.7627 Intermediate Similarity NPD8328 Phase 3
0.7624 Intermediate Similarity NPD5328 Approved
0.7615 Intermediate Similarity NPD6008 Approved
0.7611 Intermediate Similarity NPD4632 Approved
0.7568 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7547 Intermediate Similarity NPD5696 Approved
0.7545 Intermediate Similarity NPD6412 Phase 2
0.7523 Intermediate Similarity NPD5141 Approved
0.7521 Intermediate Similarity NPD6319 Approved
0.7521 Intermediate Similarity NPD7736 Approved
0.75 Intermediate Similarity NPD6684 Approved
0.75 Intermediate Similarity NPD7334 Approved
0.75 Intermediate Similarity NPD7146 Approved
0.75 Intermediate Similarity NPD6409 Approved
0.75 Intermediate Similarity NPD7507 Approved
0.75 Intermediate Similarity NPD7521 Approved
0.75 Intermediate Similarity NPD5330 Approved
0.7477 Intermediate Similarity NPD5285 Approved
0.7477 Intermediate Similarity NPD5286 Approved
0.7477 Intermediate Similarity NPD4696 Approved
0.7476 Intermediate Similarity NPD8035 Phase 2
0.7476 Intermediate Similarity NPD8034 Phase 2
0.7453 Intermediate Similarity NPD4755 Approved
0.7434 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD5695 Phase 3
0.7417 Intermediate Similarity NPD7492 Approved
0.7414 Intermediate Similarity NPD6009 Approved
0.7404 Intermediate Similarity NPD5779 Approved
0.7404 Intermediate Similarity NPD5778 Approved
0.7404 Intermediate Similarity NPD4202 Approved
0.74 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD1694 Approved
0.7387 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7373 Intermediate Similarity NPD6054 Approved
0.7358 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7358 Intermediate Similarity NPD4697 Phase 3
0.7358 Intermediate Similarity NPD5222 Approved
0.7358 Intermediate Similarity NPD5221 Approved
0.7355 Intermediate Similarity NPD6616 Approved
0.7353 Intermediate Similarity NPD6903 Approved
0.7353 Intermediate Similarity NPD6672 Approved
0.7353 Intermediate Similarity NPD5737 Approved
0.7339 Intermediate Similarity NPD5226 Approved
0.7339 Intermediate Similarity NPD5225 Approved
0.7339 Intermediate Similarity NPD5224 Approved
0.7339 Intermediate Similarity NPD4633 Approved
0.7333 Intermediate Similarity NPD7604 Phase 2
0.7328 Intermediate Similarity NPD6274 Approved
0.7327 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD7645 Phase 2
0.7317 Intermediate Similarity NPD7319 Approved
0.7315 Intermediate Similarity NPD4700 Approved
0.7311 Intermediate Similarity NPD5983 Phase 2
0.73 Intermediate Similarity NPD3665 Phase 1
0.73 Intermediate Similarity NPD3133 Approved
0.73 Intermediate Similarity NPD3666 Approved
0.73 Intermediate Similarity NPD4786 Approved
0.7295 Intermediate Similarity NPD7078 Approved
0.729 Intermediate Similarity NPD5173 Approved
0.7288 Intermediate Similarity NPD7101 Approved
0.7288 Intermediate Similarity NPD7100 Approved
0.7282 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7282 Intermediate Similarity NPD4753 Phase 2
0.7273 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD5175 Approved
0.7273 Intermediate Similarity NPD5174 Approved
0.7273 Intermediate Similarity NPD3667 Approved
0.7264 Intermediate Similarity NPD5210 Approved
0.7264 Intermediate Similarity NPD4629 Approved
0.725 Intermediate Similarity NPD6370 Approved
0.7248 Intermediate Similarity NPD5223 Approved
0.7227 Intermediate Similarity NPD6059 Approved
0.7213 Intermediate Similarity NPD6336 Discontinued
0.7203 Intermediate Similarity NPD7328 Approved
0.7203 Intermediate Similarity NPD7327 Approved
0.7203 Intermediate Similarity NPD6335 Approved
0.7193 Intermediate Similarity NPD4634 Approved
0.7179 Intermediate Similarity NPD6868 Approved
0.7167 Intermediate Similarity NPD6015 Approved
0.7167 Intermediate Similarity NPD6016 Approved
0.7157 Intermediate Similarity NPD4623 Approved
0.7157 Intermediate Similarity NPD4519 Discontinued
0.7154 Intermediate Similarity NPD8293 Discontinued
0.7143 Intermediate Similarity NPD6411 Approved
0.7143 Intermediate Similarity NPD7516 Approved
0.7119 Intermediate Similarity NPD6317 Approved
0.7119 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD6080 Approved
0.7115 Intermediate Similarity NPD6904 Approved
0.7115 Intermediate Similarity NPD6673 Approved
0.7107 Intermediate Similarity NPD5988 Approved
0.7091 Intermediate Similarity NPD5344 Discontinued
0.7083 Intermediate Similarity NPD8294 Approved
0.7083 Intermediate Similarity NPD8377 Approved
0.7071 Intermediate Similarity NPD4695 Discontinued
0.7069 Intermediate Similarity NPD6053 Discontinued
0.7059 Intermediate Similarity NPD6314 Approved
0.7059 Intermediate Similarity NPD6313 Approved
0.7043 Intermediate Similarity NPD6371 Approved
0.7037 Intermediate Similarity NPD7614 Phase 1
0.7025 Intermediate Similarity NPD8380 Approved
0.7025 Intermediate Similarity NPD6909 Approved
0.7025 Intermediate Similarity NPD8335 Approved
0.7025 Intermediate Similarity NPD8378 Approved
0.7025 Intermediate Similarity NPD7503 Approved
0.7025 Intermediate Similarity NPD8379 Approved
0.7025 Intermediate Similarity NPD8033 Approved
0.7025 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD8296 Approved
0.7025 Intermediate Similarity NPD6908 Approved
0.7018 Intermediate Similarity NPD4729 Approved
0.7018 Intermediate Similarity NPD4730 Approved
0.7018 Intermediate Similarity NPD5128 Approved
0.7009 Intermediate Similarity NPD8133 Approved
0.7009 Intermediate Similarity NPD6001 Approved
0.6991 Remote Similarity NPD4767 Approved
0.6991 Remote Similarity NPD4768 Approved
0.6981 Remote Similarity NPD5284 Approved
0.6981 Remote Similarity NPD5693 Phase 1
0.6981 Remote Similarity NPD5281 Approved
0.6981 Remote Similarity NPD7637 Suspended
0.6964 Remote Similarity NPD4754 Approved
0.6952 Remote Similarity NPD6101 Approved
0.6952 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6931 Remote Similarity NPD4223 Phase 3
0.6931 Remote Similarity NPD4221 Approved
0.69 Remote Similarity NPD7525 Registered
0.6897 Remote Similarity NPD5251 Approved
0.6897 Remote Similarity NPD5249 Phase 3
0.6897 Remote Similarity NPD5248 Approved
0.6897 Remote Similarity NPD5250 Approved
0.6897 Remote Similarity NPD5247 Approved
0.6893 Remote Similarity NPD5329 Approved
0.6887 Remote Similarity NPD46 Approved
0.6887 Remote Similarity NPD6698 Approved
0.6887 Remote Similarity NPD5785 Approved
0.6881 Remote Similarity NPD7732 Phase 3
0.6869 Remote Similarity NPD6115 Approved
0.6869 Remote Similarity NPD6697 Approved
0.6869 Remote Similarity NPD6118 Approved
0.6869 Remote Similarity NPD6114 Approved
0.6863 Remote Similarity NPD4788 Approved
0.6857 Remote Similarity NPD5208 Approved
0.6847 Remote Similarity NPD6648 Approved
0.6838 Remote Similarity NPD5217 Approved
0.6838 Remote Similarity NPD5216 Approved
0.6838 Remote Similarity NPD5215 Approved
0.6827 Remote Similarity NPD5279 Phase 3
0.6827 Remote Similarity NPD6098 Approved
0.6822 Remote Similarity NPD6050 Approved

Structure

External Identifiers

PubChem CID   44566732
ChEMBL   CHEMBL468042
ZINC  

Physicochemical Properties

Molecular Weight:  446.30
ALogP:  0.92
MLogP:  3.88
XLogP:  5.608
# Rotatable Bonds:  11
Polar Surface Area:  83.83
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  32

Download Data

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Structure MOL file  
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Biological Activities  
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