Natural Product: NPC95585

Natural Product ID:  NPC95585
Common Name:   12-Deacetyl-23-Acetoxy-20-Methyl-12-Epi-Scalaradial
IUPAC Name:   [(4aR,4bS,6R,6aS,7R,10aS,10bR,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl]methyl acetate
Synonyms:  
Molecular Formula:   C28H42O5
Standard InCHIKey:  IEEOZJLECXJYTE-WQSMWVCRSA-N
Standard InCHI:  InChI=1S/C28H42O5/c1-17(30)19-8-9-22-26(5)13-10-21-25(3,4)11-7-12-28(21,16-33-18(2)31)23(26)14-24(32)27(22,6)20(19)15-29/h8,15,20-24,32H,7,9-14,16H2,1-6H3/t20-,21-,22-,23-,24+,26-,27+,28+/m0/s1
Canonical SMILES:  O=C[C@H]1C(=CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@@]1(CCCC2(C)C)COC(=O)C)C(=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
NPO33388 glossodoris sedna Species Chromodorididae Eukaryota PMID[10785432]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 18000 nM 19689125

  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 NPC95585 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
1.0 High Similarity NPC282233
0.9368 High Similarity NPC469545
0.9368 High Similarity NPC5532
0.9368 High Similarity NPC61369
0.9263 High Similarity NPC274417
0.9158 High Similarity NPC269729
0.9 High Similarity NPC478057
0.898 High Similarity NPC471966
0.8889 High Similarity NPC475202
0.8889 High Similarity NPC475385
0.8889 High Similarity NPC475392
0.8842 High Similarity NPC328141
0.8835 High Similarity NPC275539
0.8835 High Similarity NPC189075
0.8812 High Similarity NPC95899
0.8812 High Similarity NPC275583
0.8776 High Similarity NPC219353
0.8776 High Similarity NPC471039
0.875 High Similarity NPC310546
0.8738 High Similarity NPC110496
0.8687 High Similarity NPC473456
0.8673 High Similarity NPC474727
0.8673 High Similarity NPC139570
0.866 High Similarity NPC295643
0.866 High Similarity NPC214756
0.866 High Similarity NPC272075
0.8654 High Similarity NPC89171
0.8654 High Similarity NPC476802
0.8641 High Similarity NPC102352
0.8632 High Similarity NPC474925
0.86 High Similarity NPC475876
0.86 High Similarity NPC478056
0.86 High Similarity NPC260149
0.86 High Similarity NPC58942
0.8586 High Similarity NPC200054
0.8586 High Similarity NPC29410
0.8571 High Similarity NPC471207
0.8571 High Similarity NPC471040
0.8571 High Similarity NPC74751
0.8557 High Similarity NPC145067
0.8557 High Similarity NPC4036
0.8557 High Similarity NPC233455
0.8557 High Similarity NPC230064
0.8557 High Similarity NPC158030
0.8557 High Similarity NPC65120
0.8542 High Similarity NPC477973
0.8515 High Similarity NPC293890
0.8515 High Similarity NPC293866
0.8515 High Similarity NPC472972
0.8515 High Similarity NPC471041
0.8505 High Similarity NPC194951
0.8505 High Similarity NPC12046
0.85 High Similarity NPC476879
0.85 High Similarity NPC476878
0.85 High Similarity NPC89225
0.8491 Intermediate Similarity NPC197428
0.8485 Intermediate Similarity NPC473240
0.8485 Intermediate Similarity NPC98639
0.8485 Intermediate Similarity NPC139459
0.8476 Intermediate Similarity NPC154608
0.8476 Intermediate Similarity NPC192813
0.8476 Intermediate Similarity NPC277017
0.8469 Intermediate Similarity NPC151722
0.8462 Intermediate Similarity NPC278628
0.8462 Intermediate Similarity NPC231530
0.8454 Intermediate Similarity NPC291028
0.8447 Intermediate Similarity NPC254202
0.8438 Intermediate Similarity NPC206060
0.8438 Intermediate Similarity NPC473229
0.8431 Intermediate Similarity NPC471412
0.8426 Intermediate Similarity NPC157441
0.8416 Intermediate Similarity NPC38296
0.8416 Intermediate Similarity NPC471038
0.8416 Intermediate Similarity NPC38471
0.8416 Intermediate Similarity NPC20479
0.8416 Intermediate Similarity NPC98837
0.8416 Intermediate Similarity NPC114274
0.8416 Intermediate Similarity NPC162459
0.8416 Intermediate Similarity NPC194196
0.8416 Intermediate Similarity NPC28864
0.8416 Intermediate Similarity NPC89099
0.84 Intermediate Similarity NPC476327
0.84 Intermediate Similarity NPC329910
0.84 Intermediate Similarity NPC476318
0.84 Intermediate Similarity NPC167193
0.84 Intermediate Similarity NPC472806
0.84 Intermediate Similarity NPC98874
0.8396 Intermediate Similarity NPC27814
0.8384 Intermediate Similarity NPC474529
0.8384 Intermediate Similarity NPC169751
0.8384 Intermediate Similarity NPC272635
0.8381 Intermediate Similarity NPC144854
0.8381 Intermediate Similarity NPC3316
0.8367 Intermediate Similarity NPC105189
0.8365 Intermediate Similarity NPC96268
0.8351 Intermediate Similarity NPC184663
0.8351 Intermediate Similarity NPC469546
0.835 Intermediate Similarity NPC136289
0.8333 Intermediate Similarity NPC104861
0.8333 Intermediate Similarity NPC90952
0.8333 Intermediate Similarity NPC277769
0.8333 Intermediate Similarity NPC476801
0.8333 Intermediate Similarity NPC471413
0.8317 Intermediate Similarity NPC189880
0.8317 Intermediate Similarity NPC26413
0.8317 Intermediate Similarity NPC10864
0.8317 Intermediate Similarity NPC108078
0.8302 Intermediate Similarity NPC293850
0.8302 Intermediate Similarity NPC94529
0.83 Intermediate Similarity NPC148523
0.83 Intermediate Similarity NPC470232
0.83 Intermediate Similarity NPC470229
0.8286 Intermediate Similarity NPC96377
0.8283 Intermediate Similarity NPC63118
0.8283 Intermediate Similarity NPC170220
0.8283 Intermediate Similarity NPC49776
0.8283 Intermediate Similarity NPC86368
0.8283 Intermediate Similarity NPC294263
0.8283 Intermediate Similarity NPC474436
0.8283 Intermediate Similarity NPC141497
0.8283 Intermediate Similarity NPC474185
0.8283 Intermediate Similarity NPC107674
0.8283 Intermediate Similarity NPC298554
0.8269 Intermediate Similarity NPC140723
0.8269 Intermediate Similarity NPC159442
0.8269 Intermediate Similarity NPC179208
0.8269 Intermediate Similarity NPC264048
0.8265 Intermediate Similarity NPC232202
0.8265 Intermediate Similarity NPC120840
0.8265 Intermediate Similarity NPC474728
0.8265 Intermediate Similarity NPC193750
0.8265 Intermediate Similarity NPC120968
0.8265 Intermediate Similarity NPC290614
0.8265 Intermediate Similarity NPC18872
0.8265 Intermediate Similarity NPC227467
0.8265 Intermediate Similarity NPC477872
0.8265 Intermediate Similarity NPC210037
0.8265 Intermediate Similarity NPC7260
0.8265 Intermediate Similarity NPC113989
0.8265 Intermediate Similarity NPC273621
0.8257 Intermediate Similarity NPC25909
0.8257 Intermediate Similarity NPC52634
0.8252 Intermediate Similarity NPC163963
0.8252 Intermediate Similarity NPC289148
0.8252 Intermediate Similarity NPC46848
0.8252 Intermediate Similarity NPC252614
0.8252 Intermediate Similarity NPC52899
0.8252 Intermediate Similarity NPC81530
0.8247 Intermediate Similarity NPC52169
0.8247 Intermediate Similarity NPC472802
0.8247 Intermediate Similarity NPC182797
0.8247 Intermediate Similarity NPC40552
0.8247 Intermediate Similarity NPC246708
0.8241 Intermediate Similarity NPC34315
0.8235 Intermediate Similarity NPC188833
0.8229 Intermediate Similarity NPC73038
0.8229 Intermediate Similarity NPC325594
0.8218 Intermediate Similarity NPC58052
0.8218 Intermediate Similarity NPC327179
0.8218 Intermediate Similarity NPC192428
0.8218 Intermediate Similarity NPC111684
0.8211 Intermediate Similarity NPC470812
0.8208 Intermediate Similarity NPC202524
0.8208 Intermediate Similarity NPC230541
0.82 Intermediate Similarity NPC470386
0.82 Intermediate Similarity NPC103527
0.82 Intermediate Similarity NPC159410
0.82 Intermediate Similarity NPC209868
0.82 Intermediate Similarity NPC159365
0.82 Intermediate Similarity NPC47853
0.82 Intermediate Similarity NPC470385
0.82 Intermediate Similarity NPC474963
0.82 Intermediate Similarity NPC222047
0.82 Intermediate Similarity NPC475118
0.819 Intermediate Similarity NPC475036
0.819 Intermediate Similarity NPC98603
0.819 Intermediate Similarity NPC255309
0.819 Intermediate Similarity NPC65523
0.819 Intermediate Similarity NPC470297
0.819 Intermediate Similarity NPC29705
0.8182 Intermediate Similarity NPC475708
0.8182 Intermediate Similarity NPC285184
0.8182 Intermediate Similarity NPC474525
0.8182 Intermediate Similarity NPC60755
0.8182 Intermediate Similarity NPC470590
0.8182 Intermediate Similarity NPC473798
0.8182 Intermediate Similarity NPC86266
0.8182 Intermediate Similarity NPC77099
0.8182 Intermediate Similarity NPC187722
0.8182 Intermediate Similarity NPC212301
0.8182 Intermediate Similarity NPC110657
0.8182 Intermediate Similarity NPC297265
0.8182 Intermediate Similarity NPC38754
0.8182 Intermediate Similarity NPC198054
0.8173 Intermediate Similarity NPC88203
0.8173 Intermediate Similarity NPC275990
0.8173 Intermediate Similarity NPC22388
0.8173 Intermediate Similarity NPC76866
0.8173 Intermediate Similarity NPC304832
0.8173 Intermediate Similarity NPC162973

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC95585 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
0.8687 High Similarity NPD7902 Approved
0.8571 High Similarity NPD7748 Approved
0.8557 High Similarity NPD7515 Phase 2
0.8384 Intermediate Similarity NPD7900 Approved
0.8384 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.8218 Intermediate Similarity NPD4697 Phase 3
0.8073 Intermediate Similarity NPD6650 Approved
0.8073 Intermediate Similarity NPD6649 Approved
0.8058 Intermediate Similarity NPD7638 Approved
0.8056 Intermediate Similarity NPD6372 Approved
0.8056 Intermediate Similarity NPD6373 Approved
0.8 Intermediate Similarity NPD6079 Approved
0.7981 Intermediate Similarity NPD7640 Approved
0.7981 Intermediate Similarity NPD7639 Approved
0.798 Intermediate Similarity NPD5328 Approved
0.7963 Intermediate Similarity NPD6899 Approved
0.7963 Intermediate Similarity NPD6881 Approved
0.7959 Intermediate Similarity NPD3573 Approved
0.7944 Intermediate Similarity NPD6402 Approved
0.7944 Intermediate Similarity NPD6675 Approved
0.7944 Intermediate Similarity NPD7128 Approved
0.7944 Intermediate Similarity NPD5739 Approved
0.7921 Intermediate Similarity NPD6399 Phase 3
0.787 Intermediate Similarity NPD5697 Approved
0.7857 Intermediate Similarity NPD3618 Phase 1
0.7818 Intermediate Similarity NPD7290 Approved
0.7818 Intermediate Similarity NPD7102 Approved
0.7818 Intermediate Similarity NPD6883 Approved
0.7798 Intermediate Similarity NPD7320 Approved
0.7798 Intermediate Similarity NPD6011 Approved
0.7778 Intermediate Similarity NPD8328 Phase 3
0.7778 Intermediate Similarity NPD6008 Approved
0.7768 Intermediate Similarity NPD4632 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
0.7727 Intermediate Similarity NPD6012 Approved
0.7727 Intermediate Similarity NPD6013 Approved
0.7727 Intermediate Similarity NPD6014 Approved
0.7706 Intermediate Similarity NPD5701 Approved
0.77 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD5221 Approved
0.7692 Intermediate Similarity NPD5222 Approved
0.7692 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7679 Intermediate Similarity NPD6882 Approved
0.7679 Intermediate Similarity NPD8297 Approved
0.7647 Intermediate Similarity NPD8034 Phase 2
0.7647 Intermediate Similarity NPD8035 Phase 2
0.7619 Intermediate Similarity NPD5173 Approved
0.7589 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7568 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7565 Intermediate Similarity NPD6009 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 NPD7521 Approved
0.75 Intermediate Similarity NPD6409 Approved
0.75 Intermediate Similarity NPD7507 Approved
0.75 Intermediate Similarity NPD5330 Approved
0.7479 Intermediate Similarity NPD7604 Phase 2
0.7478 Intermediate Similarity NPD6868 Approved
0.7477 Intermediate Similarity NPD5285 Approved
0.7477 Intermediate Similarity NPD5286 Approved
0.7477 Intermediate Similarity NPD4696 Approved
0.7458 Intermediate Similarity NPD5983 Phase 2
0.7453 Intermediate Similarity NPD6083 Phase 2
0.7453 Intermediate Similarity NPD4755 Approved
0.7453 Intermediate Similarity NPD6084 Phase 2
0.7417 Intermediate Similarity NPD7492 Approved
0.7414 Intermediate Similarity NPD7115 Discovery
0.7407 Intermediate Similarity NPD5223 Approved
0.74 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7387 Intermediate Similarity NPD6412 Phase 2
0.7373 Intermediate Similarity NPD6054 Approved
0.7355 Intermediate Similarity NPD6336 Discontinued
0.7355 Intermediate Similarity NPD6616 Approved
0.7353 Intermediate Similarity NPD6903 Approved
0.7353 Intermediate Similarity NPD6672 Approved
0.7353 Intermediate Similarity NPD5737 Approved
0.735 Intermediate Similarity NPD6335 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
0.7339 Intermediate Similarity NPD5211 Phase 2
0.7339 Intermediate Similarity NPD7632 Discontinued
0.7328 Intermediate Similarity NPD6274 Approved
0.7317 Intermediate Similarity NPD7319 Approved
0.7315 Intermediate Similarity NPD4700 Approved
0.7308 Intermediate Similarity NPD6411 Approved
0.73 Intermediate Similarity NPD3665 Phase 1
0.73 Intermediate Similarity NPD4786 Approved
0.73 Intermediate Similarity NPD3133 Approved
0.73 Intermediate Similarity NPD3666 Approved
0.7295 Intermediate Similarity NPD7078 Approved
0.7288 Intermediate Similarity NPD7101 Approved
0.7288 Intermediate Similarity NPD7100 Approved
0.7282 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD5175 Approved
0.7273 Intermediate Similarity NPD5174 Approved
0.7273 Intermediate Similarity NPD3667 Approved
0.7265 Intermediate Similarity NPD6317 Approved
0.7265 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7264 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.725 Intermediate Similarity NPD6370 Approved
0.7238 Intermediate Similarity NPD4202 Approved
0.7227 Intermediate Similarity NPD6059 Approved
0.7222 Intermediate Similarity NPD5696 Approved
0.7207 Intermediate Similarity NPD5141 Approved
0.7203 Intermediate Similarity NPD6313 Approved
0.7203 Intermediate Similarity NPD6314 Approved
0.7196 Intermediate Similarity NPD7614 Phase 1
0.7193 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD4634 Approved
0.7168 Intermediate Similarity NPD6686 Approved
0.7168 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD6016 Approved
0.7167 Intermediate Similarity NPD6015 Approved
0.7157 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD8293 Discontinued
0.7143 Intermediate Similarity NPD7645 Phase 2
0.7117 Intermediate Similarity NPD4754 Approved
0.7115 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD6101 Approved
0.7107 Intermediate Similarity NPD5988 Approved
0.7105 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD5695 Phase 3
0.7075 Intermediate Similarity NPD5778 Approved
0.7075 Intermediate Similarity NPD5779 Approved
0.7071 Intermediate Similarity NPD4695 Discontinued
0.7064 Intermediate Similarity NPD4225 Approved
0.7059 Intermediate Similarity NPD1694 Approved
0.7037 Intermediate Similarity NPD7732 Phase 3
0.7025 Intermediate Similarity NPD6909 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
0.7018 Intermediate Similarity NPD5168 Approved
0.6991 Remote Similarity NPD4767 Approved
0.6991 Remote Similarity NPD4768 Approved
0.6952 Remote Similarity NPD4753 Phase 2
0.6952 Remote Similarity NPD6904 Approved
0.6952 Remote Similarity NPD6673 Approved
0.6952 Remote Similarity NPD6080 Approved
0.6944 Remote Similarity NPD5210 Approved
0.6944 Remote Similarity NPD4629 Approved
0.6931 Remote Similarity NPD4752 Clinical (unspecified phase)
0.693 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6897 Remote Similarity NPD5248 Approved
0.6897 Remote Similarity NPD5249 Phase 3
0.6897 Remote Similarity NPD5251 Approved
0.6897 Remote Similarity NPD5169 Approved
0.6897 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6897 Remote Similarity NPD5250 Approved
0.6897 Remote Similarity NPD5247 Approved
0.6897 Remote Similarity NPD5135 Approved
0.6869 Remote Similarity NPD6115 Approved
0.6869 Remote Similarity NPD6697 Approved
0.6869 Remote Similarity NPD6118 Approved
0.6869 Remote Similarity NPD6114 Approved
0.6852 Remote Similarity NPD6001 Approved
0.6838 Remote Similarity NPD5217 Approved
0.6838 Remote Similarity NPD5216 Approved
0.6838 Remote Similarity NPD5215 Approved
0.6838 Remote Similarity NPD5127 Approved
0.6827 Remote Similarity NPD5279 Phase 3
0.6825 Remote Similarity NPD6033 Approved
0.6822 Remote Similarity NPD5281 Approved
0.6822 Remote Similarity NPD5284 Approved
0.6796 Remote Similarity NPD3668 Phase 3
0.678 Remote Similarity NPD6053 Discontinued
0.6774 Remote Similarity NPD6067 Discontinued
0.6765 Remote Similarity NPD4223 Phase 3
0.6765 Remote Similarity NPD4221 Approved
0.6735 Remote Similarity NPD3703 Phase 2
0.6733 Remote Similarity NPD7525 Registered
0.6731 Remote Similarity NPD5329 Approved
0.6699 Remote Similarity NPD4788 Approved
0.6698 Remote Similarity NPD5208 Approved
0.6667 Remote Similarity NPD5167 Approved
0.6667 Remote Similarity NPD6117 Approved
0.6667 Remote Similarity NPD5693 Phase 1
0.6667 Remote Similarity NPD6050 Approved
0.6667 Remote Similarity NPD6098 Approved
0.6639 Remote Similarity NPD7327 Approved
0.6639 Remote Similarity NPD7328 Approved
0.6636 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6635 Remote Similarity NPD4197 Approved
0.6617 Remote Similarity NPD6333 Approved
0.6617 Remote Similarity NPD6334 Approved
0.66 Remote Similarity NPD6116 Phase 1
0.6585 Remote Similarity NPD7516 Approved
0.6583 Remote Similarity NPD8133 Approved
0.6574 Remote Similarity NPD5692 Phase 3
0.6574 Remote Similarity NPD5207 Approved

Structure

External Identifiers

PubChem CID   21603479
ChEMBL   CHEMBL498448
ZINC  

Physicochemical Properties

Molecular Weight:  458.30
ALogP:  0.2698
MLogP:  3.99
XLogP:  6.185
# Rotatable Bonds:  12
Polar Surface Area:  80.67
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  33

Download Data

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