Natural Product: NPC474977

Natural Product ID:  NPC474977
Common Name:   Sodwanone W
IUPAC Name:   1-[(1S,4S,5R,7S)-5-[2-[(3R,6R,7R,9aR)-3-hydroxy-2,2,6,7-tetramethyl-3,4,7,8,9,9a-hexahydro-1-benzoxepin-6-yl]ethyl]-4,7-dimethyl-6-oxabicyclo[3.1.1]heptan-7-yl]-4-methylpentan-3-one
Synonyms:   Sodwanone W
Molecular Formula:   C30H50O4
Standard InCHIKey:  CCLJSTWMWKJZGE-RUNSTTMCSA-N
Standard InCHI:  InChI=1S/C30H50O4/c1-19(2)23(31)15-16-29(8)26-14-10-21(4)30(29,34-26)18-17-28(7)20(3)9-12-24-22(28)11-13-25(32)27(5,6)33-24/h11,19-21,24-26,32H,9-10,12-18H2,1-8H3/t20-,21+,24-,25-,26+,28-,29+,30-/m1/s1
Canonical SMILES:  CC(C(=O)CC[C@@]1(C)[C@@H]2CC[C@@H]([C@]1(O2)CC[C@]1(C)[C@H](C)CC[C@@H]2C1=CC[C@H](C(O2)(C)C)O)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
NPO32663 Axinella Genus Axinellidae Eukaryota South African PMID[17190448]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 30000 nM 8759172
NPT90 Cell Line DU-145 Homo sapiens IC50 > 30000 nM 22194678
NPT306 Cell Line PC-3 Homo sapiens IC50 > 30000 nM 23398362
NPT2 Others Unspecified IC50 > 30000 nM 23985009
NPT396 Cell Line T47D Homo sapiens IC50 > 30000 nM 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 NPC474977 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
0.8878 High Similarity NPC194323
0.8367 Intermediate Similarity NPC285513
0.8367 Intermediate Similarity NPC254496
0.8252 Intermediate Similarity NPC144459
0.8247 Intermediate Similarity NPC472976
0.8247 Intermediate Similarity NPC472977
0.8229 Intermediate Similarity NPC472975
0.82 Intermediate Similarity NPC473176
0.8163 Intermediate Similarity NPC134067
0.81 Intermediate Similarity NPC471784
0.81 Intermediate Similarity NPC303777
0.8041 Intermediate Similarity NPC475972
0.8039 Intermediate Similarity NPC185530
0.7963 Intermediate Similarity NPC75167
0.7963 Intermediate Similarity NPC311592
0.7961 Intermediate Similarity NPC26478
0.7941 Intermediate Similarity NPC303559
0.7941 Intermediate Similarity NPC476897
0.7938 Intermediate Similarity NPC472325
0.789 Intermediate Similarity NPC181145
0.7885 Intermediate Similarity NPC118911
0.7885 Intermediate Similarity NPC75531
0.7885 Intermediate Similarity NPC149124
0.7879 Intermediate Similarity NPC196227
0.7879 Intermediate Similarity NPC470957
0.7879 Intermediate Similarity NPC470958
0.7864 Intermediate Similarity NPC474709
0.7857 Intermediate Similarity NPC472978
0.7857 Intermediate Similarity NPC116726
0.785 Intermediate Similarity NPC83005
0.7835 Intermediate Similarity NPC472973
0.7826 Intermediate Similarity NPC474592
0.7822 Intermediate Similarity NPC474343
0.7822 Intermediate Similarity NPC272451
0.7812 Intermediate Similarity NPC472324
0.781 Intermediate Similarity NPC475414
0.781 Intermediate Similarity NPC478052
0.781 Intermediate Similarity NPC173172
0.781 Intermediate Similarity NPC60681
0.781 Intermediate Similarity NPC127609
0.78 Intermediate Similarity NPC473170
0.78 Intermediate Similarity NPC316215
0.7788 Intermediate Similarity NPC90177
0.7788 Intermediate Similarity NPC324001
0.7767 Intermediate Similarity NPC473174
0.7767 Intermediate Similarity NPC472637
0.7767 Intermediate Similarity NPC471412
0.7766 Intermediate Similarity NPC105173
0.7757 Intermediate Similarity NPC475065
0.7736 Intermediate Similarity NPC187435
0.7736 Intermediate Similarity NPC475176
0.7736 Intermediate Similarity NPC329048
0.7736 Intermediate Similarity NPC330011
0.7736 Intermediate Similarity NPC67321
0.7723 Intermediate Similarity NPC160056
0.7714 Intermediate Similarity NPC40170
0.7706 Intermediate Similarity NPC174836
0.77 Intermediate Similarity NPC293086
0.77 Intermediate Similarity NPC240617
0.7692 Intermediate Similarity NPC473424
0.7684 Intermediate Similarity NPC9868
0.7677 Intermediate Similarity NPC303697
0.7677 Intermediate Similarity NPC473166
0.7677 Intermediate Similarity NPC230623
0.7677 Intermediate Similarity NPC475441
0.767 Intermediate Similarity NPC471413
0.767 Intermediate Similarity NPC474718
0.767 Intermediate Similarity NPC117685
0.7664 Intermediate Similarity NPC473482
0.7664 Intermediate Similarity NPC475418
0.7664 Intermediate Similarity NPC177064
0.7664 Intermediate Similarity NPC306265
0.7664 Intermediate Similarity NPC318363
0.766 Intermediate Similarity NPC212083
0.7653 Intermediate Similarity NPC20946
0.7653 Intermediate Similarity NPC32830
0.7653 Intermediate Similarity NPC229871
0.7653 Intermediate Similarity NPC469319
0.7647 Intermediate Similarity NPC26307
0.7647 Intermediate Similarity NPC474785
0.7647 Intermediate Similarity NPC474938
0.7636 Intermediate Similarity NPC471204
0.7634 Intermediate Similarity NPC306095
0.7634 Intermediate Similarity NPC103634
0.7629 Intermediate Similarity NPC231599
0.7624 Intermediate Similarity NPC53565
0.7619 Intermediate Similarity NPC473624
0.7619 Intermediate Similarity NPC99266
0.7611 Intermediate Similarity NPC473636
0.7611 Intermediate Similarity NPC473839
0.7611 Intermediate Similarity NPC77689
0.7611 Intermediate Similarity NPC211093
0.7604 Intermediate Similarity NPC35933
0.7604 Intermediate Similarity NPC79573
0.76 Intermediate Similarity NPC53555
0.76 Intermediate Similarity NPC198074
0.76 Intermediate Similarity NPC139692
0.76 Intermediate Similarity NPC274046
0.7593 Intermediate Similarity NPC5475
0.7593 Intermediate Similarity NPC273433
0.7593 Intermediate Similarity NPC173905
0.7593 Intermediate Similarity NPC284828
0.7593 Intermediate Similarity NPC472216
0.7589 Intermediate Similarity NPC473590
0.7589 Intermediate Similarity NPC134430
0.7589 Intermediate Similarity NPC475809
0.7579 Intermediate Similarity NPC49208
0.7579 Intermediate Similarity NPC23748
0.7579 Intermediate Similarity NPC64600
0.7579 Intermediate Similarity NPC251475
0.7579 Intermediate Similarity NPC169941
0.7576 Intermediate Similarity NPC128672
0.7576 Intermediate Similarity NPC134321
0.7576 Intermediate Similarity NPC214844
0.7576 Intermediate Similarity NPC232202
0.7573 Intermediate Similarity NPC316598
0.757 Intermediate Similarity NPC255387
0.757 Intermediate Similarity NPC301666
0.757 Intermediate Similarity NPC473169
0.757 Intermediate Similarity NPC469318
0.757 Intermediate Similarity NPC473173
0.757 Intermediate Similarity NPC112780
0.757 Intermediate Similarity NPC131665
0.757 Intermediate Similarity NPC230541
0.7553 Intermediate Similarity NPC14203
0.7553 Intermediate Similarity NPC229584
0.7551 Intermediate Similarity NPC158778
0.7549 Intermediate Similarity NPC260223
0.7549 Intermediate Similarity NPC472734
0.7549 Intermediate Similarity NPC472733
0.7549 Intermediate Similarity NPC471463
0.7549 Intermediate Similarity NPC249954
0.7547 Intermediate Similarity NPC258532
0.7547 Intermediate Similarity NPC239162
0.7545 Intermediate Similarity NPC277769
0.7545 Intermediate Similarity NPC4573
0.7545 Intermediate Similarity NPC476801
0.7544 Intermediate Similarity NPC48692
0.7527 Intermediate Similarity NPC233295
0.7526 Intermediate Similarity NPC73038
0.7526 Intermediate Similarity NPC473226
0.7526 Intermediate Similarity NPC202394
0.7526 Intermediate Similarity NPC220478
0.7526 Intermediate Similarity NPC472974
0.7525 Intermediate Similarity NPC250075
0.7525 Intermediate Similarity NPC91010
0.7524 Intermediate Similarity NPC114540
0.7524 Intermediate Similarity NPC162973
0.7524 Intermediate Similarity NPC137430
0.7524 Intermediate Similarity NPC470840
0.7524 Intermediate Similarity NPC477915
0.7524 Intermediate Similarity NPC80781
0.7524 Intermediate Similarity NPC136289
0.7524 Intermediate Similarity NPC295791
0.7524 Intermediate Similarity NPC155332
0.7524 Intermediate Similarity NPC476081
0.7524 Intermediate Similarity NPC32577
0.7523 Intermediate Similarity NPC475134
0.7523 Intermediate Similarity NPC475563
0.7523 Intermediate Similarity NPC37116
0.75 Intermediate Similarity NPC472644
0.75 Intermediate Similarity NPC151393
0.75 Intermediate Similarity NPC473167
0.75 Intermediate Similarity NPC70424
0.75 Intermediate Similarity NPC40687
0.75 Intermediate Similarity NPC325946
0.75 Intermediate Similarity NPC83709
0.75 Intermediate Similarity NPC472972
0.75 Intermediate Similarity NPC112167
0.75 Intermediate Similarity NPC243618
0.75 Intermediate Similarity NPC248913
0.75 Intermediate Similarity NPC477521
0.7477 Intermediate Similarity NPC149047
0.7477 Intermediate Similarity NPC253223
0.7477 Intermediate Similarity NPC111952
0.7476 Intermediate Similarity NPC470425
0.7476 Intermediate Similarity NPC472732
0.7476 Intermediate Similarity NPC73911
0.7476 Intermediate Similarity NPC239895
0.7476 Intermediate Similarity NPC161147
0.7476 Intermediate Similarity NPC291634
0.7476 Intermediate Similarity NPC472731
0.7476 Intermediate Similarity NPC126815
0.7476 Intermediate Similarity NPC253826
0.7475 Intermediate Similarity NPC246028
0.7475 Intermediate Similarity NPC97103
0.7475 Intermediate Similarity NPC473100
0.7475 Intermediate Similarity NPC472983
0.7475 Intermediate Similarity NPC115607
0.7474 Intermediate Similarity NPC48362
0.7474 Intermediate Similarity NPC471408
0.7456 Intermediate Similarity NPC476529
0.7456 Intermediate Similarity NPC475775
0.7456 Intermediate Similarity NPC475041
0.7455 Intermediate Similarity NPC475668
0.7455 Intermediate Similarity NPC473921
0.7455 Intermediate Similarity NPC475480
0.7453 Intermediate Similarity NPC474775
0.7453 Intermediate Similarity NPC471005
0.7453 Intermediate Similarity NPC264048

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474977 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
0.7404 Intermediate Similarity NPD4225 Approved
0.73 Intermediate Similarity NPD5328 Approved
0.7281 Intermediate Similarity NPD7115 Discovery
0.7182 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7157 Intermediate Similarity NPD6079 Approved
0.7157 Intermediate Similarity NPD6411 Approved
0.7143 Intermediate Similarity NPD4786 Approved
0.7113 Intermediate Similarity NPD3667 Approved
0.7075 Intermediate Similarity NPD7638 Approved
0.7027 Intermediate Similarity NPD6686 Approved
0.7019 Intermediate Similarity NPD7748 Approved
0.7009 Intermediate Similarity NPD7640 Approved
0.7009 Intermediate Similarity NPD7639 Approved
0.7 Intermediate Similarity NPD5739 Approved
0.7 Intermediate Similarity NPD3618 Phase 1
0.7 Intermediate Similarity NPD6402 Approved
0.7 Intermediate Similarity NPD6675 Approved
0.7 Intermediate Similarity NPD7128 Approved
0.699 Remote Similarity NPD7515 Phase 2
0.6981 Remote Similarity NPD4755 Approved
0.6961 Remote Similarity NPD6101 Approved
0.6961 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6942 Remote Similarity NPD7507 Approved
0.693 Remote Similarity NPD8297 Approved
0.6923 Remote Similarity NPD5778 Approved
0.6923 Remote Similarity NPD5779 Approved
0.6923 Remote Similarity NPD6399 Phase 3
0.6893 Remote Similarity NPD6698 Approved
0.6893 Remote Similarity NPD46 Approved
0.6887 Remote Similarity NPD5222 Approved
0.6887 Remote Similarity NPD4697 Phase 3
0.6887 Remote Similarity NPD5221 Approved
0.6887 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6881 Remote Similarity NPD5211 Phase 2
0.6875 Remote Similarity NPD6881 Approved
0.6875 Remote Similarity NPD6899 Approved
0.6875 Remote Similarity NPD7320 Approved
0.6852 Remote Similarity NPD5285 Approved
0.6852 Remote Similarity NPD5286 Approved
0.6852 Remote Similarity NPD4700 Approved
0.6852 Remote Similarity NPD4696 Approved
0.6822 Remote Similarity NPD7902 Approved
0.6822 Remote Similarity NPD5173 Approved
0.6814 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6814 Remote Similarity NPD6372 Approved
0.6814 Remote Similarity NPD6373 Approved
0.6789 Remote Similarity NPD5223 Approved
0.6786 Remote Similarity NPD5697 Approved
0.6786 Remote Similarity NPD5701 Approved
0.6774 Remote Similarity NPD7319 Approved
0.6768 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6765 Remote Similarity NPD3573 Approved
0.6762 Remote Similarity NPD4202 Approved
0.6757 Remote Similarity NPD5141 Approved
0.6754 Remote Similarity NPD6883 Approved
0.6754 Remote Similarity NPD7290 Approved
0.6754 Remote Similarity NPD7102 Approved
0.6727 Remote Similarity NPD5226 Approved
0.6727 Remote Similarity NPD5225 Approved
0.6727 Remote Similarity NPD5224 Approved
0.6727 Remote Similarity NPD4633 Approved
0.6726 Remote Similarity NPD6011 Approved
0.6724 Remote Similarity NPD4632 Approved
0.6696 Remote Similarity NPD6847 Approved
0.6696 Remote Similarity NPD6650 Approved
0.6696 Remote Similarity NPD6617 Approved
0.6696 Remote Similarity NPD6649 Approved
0.6696 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6696 Remote Similarity NPD6869 Approved
0.6696 Remote Similarity NPD8130 Phase 1
0.6667 Remote Similarity NPD4754 Approved
0.6667 Remote Similarity NPD6014 Approved
0.6667 Remote Similarity NPD6012 Approved
0.6667 Remote Similarity NPD5175 Approved
0.6667 Remote Similarity NPD6013 Approved
0.6667 Remote Similarity NPD5174 Approved
0.6638 Remote Similarity NPD6882 Approved
0.6637 Remote Similarity NPD6412 Phase 2
0.6636 Remote Similarity NPD5344 Discontinued
0.6636 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6634 Remote Similarity NPD3668 Phase 3
0.6634 Remote Similarity NPD3665 Phase 1
0.6634 Remote Similarity NPD3666 Approved
0.6634 Remote Similarity NPD3133 Approved
0.6609 Remote Similarity NPD6371 Approved
0.6609 Remote Similarity NPD4634 Approved
0.6602 Remote Similarity NPD7524 Approved
0.6569 Remote Similarity NPD1694 Approved
0.6566 Remote Similarity NPD7525 Registered
0.6566 Remote Similarity NPD4695 Discontinued
0.6549 Remote Similarity NPD4767 Approved
0.6549 Remote Similarity NPD4768 Approved
0.6542 Remote Similarity NPD7900 Approved
0.6542 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6529 Remote Similarity NPD6319 Approved
0.6529 Remote Similarity NPD6059 Approved
0.6529 Remote Similarity NPD6054 Approved
0.6522 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6514 Remote Similarity NPD6083 Phase 2
0.6514 Remote Similarity NPD6084 Phase 2
0.6509 Remote Similarity NPD7983 Approved
0.6505 Remote Similarity NPD5279 Phase 3
0.6504 Remote Similarity NPD8328 Phase 3
0.6496 Remote Similarity NPD6053 Discontinued
0.6495 Remote Similarity NPD6933 Approved
0.6476 Remote Similarity NPD4753 Phase 2
0.6475 Remote Similarity NPD8513 Phase 3
0.6475 Remote Similarity NPD6921 Approved
0.6475 Remote Similarity NPD8516 Approved
0.6475 Remote Similarity NPD8517 Approved
0.6475 Remote Similarity NPD8515 Approved
0.6466 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6465 Remote Similarity NPD7645 Phase 2
0.6441 Remote Similarity NPD8133 Approved
0.6435 Remote Similarity NPD4729 Approved
0.6435 Remote Similarity NPD4730 Approved
0.6435 Remote Similarity NPD5128 Approved
0.6429 Remote Similarity NPD7632 Discontinued
0.6423 Remote Similarity NPD6370 Approved
0.6417 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6417 Remote Similarity NPD6009 Approved
0.6415 Remote Similarity NPD5785 Approved
0.6408 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6404 Remote Similarity NPD6008 Approved
0.64 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6392 Remote Similarity NPD8264 Approved
0.6373 Remote Similarity NPD6695 Phase 3
0.6371 Remote Similarity NPD7604 Phase 2
0.6364 Remote Similarity NPD6335 Approved
0.6364 Remote Similarity NPD7327 Approved
0.6364 Remote Similarity NPD7328 Approved
0.6364 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6355 Remote Similarity NPD8035 Phase 2
0.6355 Remote Similarity NPD8034 Phase 2
0.6346 Remote Similarity NPD6422 Discontinued
0.6346 Remote Similarity NPD7146 Approved
0.6346 Remote Similarity NPD6684 Approved
0.6346 Remote Similarity NPD4519 Discontinued
0.6346 Remote Similarity NPD7334 Approved
0.6346 Remote Similarity NPD4623 Approved
0.6346 Remote Similarity NPD5330 Approved
0.6346 Remote Similarity NPD5786 Approved
0.6346 Remote Similarity NPD6409 Approved
0.6346 Remote Similarity NPD7521 Approved
0.6346 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6341 Remote Similarity NPD6015 Approved
0.6341 Remote Similarity NPD5983 Phase 2
0.6341 Remote Similarity NPD8033 Approved
0.6341 Remote Similarity NPD6016 Approved
0.6333 Remote Similarity NPD6274 Approved
0.6333 Remote Similarity NPD6868 Approved
0.633 Remote Similarity NPD5695 Phase 3
0.6325 Remote Similarity NPD5247 Approved
0.6325 Remote Similarity NPD5248 Approved
0.6325 Remote Similarity NPD5135 Approved
0.6325 Remote Similarity NPD5250 Approved
0.6325 Remote Similarity NPD5169 Approved
0.6325 Remote Similarity NPD5251 Approved
0.6325 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6325 Remote Similarity NPD5249 Phase 3
0.632 Remote Similarity NPD7492 Approved
0.6311 Remote Similarity NPD7516 Approved
0.6311 Remote Similarity NPD7101 Approved
0.6311 Remote Similarity NPD7100 Approved
0.6311 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6293 Remote Similarity NPD5168 Approved
0.629 Remote Similarity NPD5988 Approved
0.6289 Remote Similarity NPD6926 Approved
0.6289 Remote Similarity NPD6924 Approved
0.6281 Remote Similarity NPD6317 Approved
0.6275 Remote Similarity NPD4223 Phase 3
0.6275 Remote Similarity NPD4221 Approved
0.6275 Remote Similarity NPD6435 Approved
0.6271 Remote Similarity NPD5217 Approved
0.6271 Remote Similarity NPD5215 Approved
0.6271 Remote Similarity NPD5216 Approved
0.6271 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6271 Remote Similarity NPD5127 Approved
0.627 Remote Similarity NPD6336 Discontinued
0.627 Remote Similarity NPD6616 Approved
0.626 Remote Similarity NPD8294 Approved
0.626 Remote Similarity NPD8377 Approved
0.625 Remote Similarity NPD1696 Phase 3
0.625 Remote Similarity NPD6648 Approved
0.625 Remote Similarity NPD5329 Approved
0.6239 Remote Similarity NPD5282 Discontinued
0.6237 Remote Similarity NPD7331 Phase 2
0.623 Remote Similarity NPD6313 Approved
0.623 Remote Similarity NPD6314 Approved
0.6226 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6226 Remote Similarity NPD5737 Approved
0.6226 Remote Similarity NPD6672 Approved
0.6226 Remote Similarity NPD6903 Approved
0.6224 Remote Similarity NPD6942 Approved
0.6224 Remote Similarity NPD8039 Approved
0.6224 Remote Similarity NPD7339 Approved
0.622 Remote Similarity NPD8074 Phase 3
0.622 Remote Similarity NPD7078 Approved
0.622 Remote Similarity NPD8293 Discontinued
0.6214 Remote Similarity NPD7154 Phase 3

Structure

External Identifiers

PubChem CID   16099427
ChEMBL   CHEMBL490694
ZINC  

Physicochemical Properties

Molecular Weight:  474.37
ALogP:  1.5494
MLogP:  4.32
XLogP:  5.303
# Rotatable Bonds:  16
Polar Surface Area:  55.76
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  34

Download Data

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