Natural Product: NPC189513

Natural Product ID:  NPC189513
Common Name:   12-Deacetyl-12-Epi-Deoxoscalarin
IUPAC Name:   (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-diol
Synonyms:  
Molecular Formula:   C25H40O3
Standard InCHIKey:  TVZPMYDGQOHLDW-VKYCOJTLSA-N
Standard InCHI:  InChI=1S/C25H40O3/c1-22(2)10-6-11-23(3)16(22)9-12-24(4)17-8-7-15-14-28-21(27)20(15)25(17,5)19(26)13-18(23)24/h7,16-21,26-27H,6,8-14H2,1-5H3/t16-,17-,18+,19+,20+,21+,23-,24-,25+/m0/s1
Canonical SMILES:  O[C@@H]1OCC2=CC[C@@H]3[C@]([C@@H]12)(C)[C@H](O)C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCCC2(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
NPO33333 hyrtios erecta Species Thorectidae Eukaryota PMID[9584401]
NPO33445 glossodoris atromarginata Species Chromodorididae Eukaryota PMID[10543894]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus IC50 > 1 ug/ml 20677781

  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 NPC189513 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
0.9886 High Similarity NPC100892
0.9886 High Similarity NPC135224
0.9886 High Similarity NPC477970
0.9886 High Similarity NPC477969
0.9457 High Similarity NPC477971
0.9457 High Similarity NPC477972
0.9457 High Similarity NPC161527
0.9457 High Similarity NPC20113
0.9457 High Similarity NPC477968
0.9457 High Similarity NPC228251
0.9457 High Similarity NPC219285
0.9101 High Similarity NPC470819
0.9062 High Similarity NPC222161
0.9 High Similarity NPC470817
0.8977 High Similarity NPC173917
0.8925 High Similarity NPC94905
0.8925 High Similarity NPC8954
0.8864 High Similarity NPC119001
0.866 High Similarity NPC471889
0.8571 High Similarity NPC471888
0.8571 High Similarity NPC471885
0.8571 High Similarity NPC471450
0.8571 High Similarity NPC473124
0.8571 High Similarity NPC471887
0.8571 High Similarity NPC471886
0.8571 High Similarity NPC473123
0.8485 Intermediate Similarity NPC93352
0.8485 Intermediate Similarity NPC203354
0.8485 Intermediate Similarity NPC110656
0.8485 Intermediate Similarity NPC473127
0.8478 Intermediate Similarity NPC477917
0.8469 Intermediate Similarity NPC238397
0.8469 Intermediate Similarity NPC300399
0.8469 Intermediate Similarity NPC471363
0.8469 Intermediate Similarity NPC471482
0.8469 Intermediate Similarity NPC37207
0.8447 Intermediate Similarity NPC194951
0.8447 Intermediate Similarity NPC12046
0.8438 Intermediate Similarity NPC26307
0.8416 Intermediate Similarity NPC80210
0.8416 Intermediate Similarity NPC38376
0.8391 Intermediate Similarity NPC17550
0.8384 Intermediate Similarity NPC7644
0.8384 Intermediate Similarity NPC127933
0.8384 Intermediate Similarity NPC7613
0.8384 Intermediate Similarity NPC134270
0.8384 Intermediate Similarity NPC475889
0.8367 Intermediate Similarity NPC176406
0.8365 Intermediate Similarity NPC157441
0.8333 Intermediate Similarity NPC157530
0.8333 Intermediate Similarity NPC46320
0.8333 Intermediate Similarity NPC285253
0.8333 Intermediate Similarity NPC221110
0.8333 Intermediate Similarity NPC180459
0.8333 Intermediate Similarity NPC250089
0.8333 Intermediate Similarity NPC195116
0.8333 Intermediate Similarity NPC14630
0.8333 Intermediate Similarity NPC472901
0.8317 Intermediate Similarity NPC281939
0.8317 Intermediate Similarity NPC33053
0.8316 Intermediate Similarity NPC305160
0.8316 Intermediate Similarity NPC72817
0.8316 Intermediate Similarity NPC477927
0.8315 Intermediate Similarity NPC304285
0.8315 Intermediate Similarity NPC109938
0.8315 Intermediate Similarity NPC122945
0.83 Intermediate Similarity NPC473207
0.83 Intermediate Similarity NPC470321
0.83 Intermediate Similarity NPC75608
0.83 Intermediate Similarity NPC264867
0.83 Intermediate Similarity NPC201880
0.83 Intermediate Similarity NPC81567
0.8295 Intermediate Similarity NPC206062
0.8265 Intermediate Similarity NPC64348
0.8265 Intermediate Similarity NPC473790
0.8265 Intermediate Similarity NPC146188
0.8265 Intermediate Similarity NPC324841
0.8252 Intermediate Similarity NPC103627
0.8252 Intermediate Similarity NPC191439
0.8252 Intermediate Similarity NPC170974
0.8247 Intermediate Similarity NPC240372
0.8247 Intermediate Similarity NPC98112
0.8247 Intermediate Similarity NPC476893
0.8247 Intermediate Similarity NPC76266
0.8247 Intermediate Similarity NPC97867
0.8229 Intermediate Similarity NPC471362
0.8229 Intermediate Similarity NPC471372
0.8229 Intermediate Similarity NPC472189
0.8229 Intermediate Similarity NPC476894
0.8218 Intermediate Similarity NPC472898
0.8218 Intermediate Similarity NPC472899
0.8218 Intermediate Similarity NPC472900
0.8218 Intermediate Similarity NPC172867
0.8218 Intermediate Similarity NPC252296
0.8211 Intermediate Similarity NPC235126
0.8211 Intermediate Similarity NPC242419
0.8202 Intermediate Similarity NPC476646
0.82 Intermediate Similarity NPC162354
0.82 Intermediate Similarity NPC473198
0.82 Intermediate Similarity NPC120009
0.8191 Intermediate Similarity NPC92885
0.8191 Intermediate Similarity NPC77796
0.8191 Intermediate Similarity NPC476226
0.8191 Intermediate Similarity NPC159876
0.8191 Intermediate Similarity NPC295668
0.8182 Intermediate Similarity NPC285231
0.8182 Intermediate Similarity NPC21568
0.8182 Intermediate Similarity NPC470434
0.8173 Intermediate Similarity NPC473021
0.8173 Intermediate Similarity NPC472987
0.8173 Intermediate Similarity NPC157474
0.8173 Intermediate Similarity NPC110494
0.8173 Intermediate Similarity NPC65034
0.8173 Intermediate Similarity NPC208189
0.8163 Intermediate Similarity NPC280825
0.8163 Intermediate Similarity NPC216260
0.8163 Intermediate Similarity NPC234287
0.8163 Intermediate Similarity NPC5358
0.8163 Intermediate Similarity NPC476895
0.8155 Intermediate Similarity NPC473318
0.8155 Intermediate Similarity NPC28844
0.8155 Intermediate Similarity NPC473328
0.8152 Intermediate Similarity NPC323209
0.8144 Intermediate Similarity NPC171598
0.8144 Intermediate Similarity NPC90583
0.8137 Intermediate Similarity NPC109376
0.8137 Intermediate Similarity NPC88013
0.8137 Intermediate Similarity NPC125423
0.8137 Intermediate Similarity NPC110496
0.8137 Intermediate Similarity NPC184512
0.8132 Intermediate Similarity NPC319238
0.8125 Intermediate Similarity NPC144202
0.8111 Intermediate Similarity NPC155521
0.8111 Intermediate Similarity NPC470049
0.8111 Intermediate Similarity NPC248886
0.8105 Intermediate Similarity NPC234335
0.81 Intermediate Similarity NPC136816
0.8095 Intermediate Similarity NPC476305
0.8095 Intermediate Similarity NPC231797
0.8095 Intermediate Similarity NPC473125
0.809 Intermediate Similarity NPC96362
0.8085 Intermediate Similarity NPC473058
0.8085 Intermediate Similarity NPC293044
0.8081 Intermediate Similarity NPC473200
0.8081 Intermediate Similarity NPC324598
0.8081 Intermediate Similarity NPC477716
0.8081 Intermediate Similarity NPC469942
0.8081 Intermediate Similarity NPC7341
0.8081 Intermediate Similarity NPC477721
0.8081 Intermediate Similarity NPC282669
0.8077 Intermediate Similarity NPC65155
0.8065 Intermediate Similarity NPC476948
0.8061 Intermediate Similarity NPC243728
0.8061 Intermediate Similarity NPC477718
0.8061 Intermediate Similarity NPC477719
0.8061 Intermediate Similarity NPC472188
0.8061 Intermediate Similarity NPC51499
0.8061 Intermediate Similarity NPC473890
0.8061 Intermediate Similarity NPC177818
0.8058 Intermediate Similarity NPC128795
0.8058 Intermediate Similarity NPC217921
0.8058 Intermediate Similarity NPC311223
0.8058 Intermediate Similarity NPC224660
0.8058 Intermediate Similarity NPC325054
0.8058 Intermediate Similarity NPC135015
0.8058 Intermediate Similarity NPC48548
0.8058 Intermediate Similarity NPC189075
0.8058 Intermediate Similarity NPC275539
0.8058 Intermediate Similarity NPC470024
0.8058 Intermediate Similarity NPC38948
0.8043 Intermediate Similarity NPC308041
0.8043 Intermediate Similarity NPC477578
0.8043 Intermediate Similarity NPC16350
0.8041 Intermediate Similarity NPC8774
0.8039 Intermediate Similarity NPC218158
0.8039 Intermediate Similarity NPC470055
0.8039 Intermediate Similarity NPC470056
0.8021 Intermediate Similarity NPC474792
0.8021 Intermediate Similarity NPC27531
0.8021 Intermediate Similarity NPC91654
0.8021 Intermediate Similarity NPC67398
0.802 Intermediate Similarity NPC213190
0.802 Intermediate Similarity NPC281378
0.802 Intermediate Similarity NPC99627
0.802 Intermediate Similarity NPC45897
0.802 Intermediate Similarity NPC473129
0.8019 Intermediate Similarity NPC40133
0.8019 Intermediate Similarity NPC44298
0.8019 Intermediate Similarity NPC49413
0.8019 Intermediate Similarity NPC473128
0.8019 Intermediate Similarity NPC290608
0.8 Intermediate Similarity NPC7505
0.8 Intermediate Similarity NPC474683
0.8 Intermediate Similarity NPC129372
0.8 Intermediate Similarity NPC88000
0.8 Intermediate Similarity NPC4831
0.8 Intermediate Similarity NPC474752
0.8 Intermediate Similarity NPC475617
0.8 Intermediate Similarity NPC160734
0.8 Intermediate Similarity NPC471432

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC189513 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
0.78 Intermediate Similarity NPD7638 Approved
0.7778 Intermediate Similarity NPD7645 Phase 2
0.7723 Intermediate Similarity NPD7639 Approved
0.7723 Intermediate Similarity NPD7640 Approved
0.7568 Intermediate Similarity NPD7327 Approved
0.7568 Intermediate Similarity NPD7328 Approved
0.7522 Intermediate Similarity NPD8033 Approved
0.75 Intermediate Similarity NPD7516 Approved
0.75 Intermediate Similarity NPD7525 Registered
0.7434 Intermediate Similarity NPD8377 Approved
0.7434 Intermediate Similarity NPD8294 Approved
0.7368 Intermediate Similarity NPD8380 Approved
0.7368 Intermediate Similarity NPD8296 Approved
0.7368 Intermediate Similarity NPD8335 Approved
0.7368 Intermediate Similarity NPD8379 Approved
0.7368 Intermediate Similarity NPD8378 Approved
0.7333 Intermediate Similarity NPD6942 Approved
0.7333 Intermediate Similarity NPD7339 Approved
0.7253 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD6686 Approved
0.7217 Intermediate Similarity NPD7503 Approved
0.7143 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD6412 Phase 2
0.7119 Intermediate Similarity NPD7507 Approved
0.7075 Intermediate Similarity NPD7632 Discontinued
0.701 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.6952 Remote Similarity NPD4225 Approved
0.6947 Remote Similarity NPD6928 Phase 2
0.6942 Remote Similarity NPD7319 Approved
0.6907 Remote Similarity NPD6695 Phase 3
0.6903 Remote Similarity NPD8133 Approved
0.6893 Remote Similarity NPD7748 Approved
0.6863 Remote Similarity NPD7515 Phase 2
0.6857 Remote Similarity NPD7902 Approved
0.6847 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6842 Remote Similarity NPD6929 Approved
0.6837 Remote Similarity NPD4786 Approved
0.6837 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6804 Remote Similarity NPD3667 Approved
0.6796 Remote Similarity NPD6399 Phase 3
0.6774 Remote Similarity NPD8264 Approved
0.6771 Remote Similarity NPD6930 Phase 2
0.6771 Remote Similarity NPD6931 Approved
0.6724 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6723 Remote Similarity NPD6370 Approved
0.6721 Remote Similarity NPD7736 Approved
0.67 Remote Similarity NPD3618 Phase 1
0.6696 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6924 Approved
0.6667 Remote Similarity NPD6926 Approved
0.6667 Remote Similarity NPD5328 Approved
0.6667 Remote Similarity NPD8328 Phase 3
0.6667 Remote Similarity NPD6067 Discontinued
0.6667 Remote Similarity NPD6051 Approved
0.6639 Remote Similarity NPD8516 Approved
0.6639 Remote Similarity NPD8517 Approved
0.6639 Remote Similarity NPD8515 Approved
0.6639 Remote Similarity NPD8513 Phase 3
0.6634 Remote Similarity NPD7524 Approved
0.6634 Remote Similarity NPD7750 Discontinued
0.6632 Remote Similarity NPD6925 Approved
0.6632 Remote Similarity NPD5776 Phase 2
0.66 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6598 Remote Similarity NPD7514 Phase 3
0.6598 Remote Similarity NPD7332 Phase 2
0.6598 Remote Similarity NPD7509 Discontinued
0.6581 Remote Similarity NPD7115 Discovery
0.6571 Remote Similarity NPD7900 Approved
0.6571 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6562 Remote Similarity NPD7145 Approved
0.6555 Remote Similarity NPD6054 Approved
0.6555 Remote Similarity NPD6059 Approved
0.6538 Remote Similarity NPD8035 Phase 2
0.6538 Remote Similarity NPD6079 Approved
0.6538 Remote Similarity NPD8034 Phase 2
0.6531 Remote Similarity NPD6902 Approved
0.6526 Remote Similarity NPD6933 Approved
0.6514 Remote Similarity NPD5344 Discontinued
0.6514 Remote Similarity NPD4159 Approved
0.6504 Remote Similarity NPD8293 Discontinued
0.6491 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6489 Remote Similarity NPD4784 Approved
0.6489 Remote Similarity NPD4785 Approved
0.6476 Remote Similarity NPD4202 Approved
0.6476 Remote Similarity NPD8171 Discontinued
0.6458 Remote Similarity NPD6932 Approved
0.6452 Remote Similarity NPD4243 Approved
0.6452 Remote Similarity NPD7150 Approved
0.6452 Remote Similarity NPD7151 Approved
0.6452 Remote Similarity NPD7152 Approved
0.6436 Remote Similarity NPD6893 Approved
0.6429 Remote Similarity NPD6675 Approved
0.6429 Remote Similarity NPD6402 Approved
0.6429 Remote Similarity NPD6008 Approved
0.6429 Remote Similarity NPD5739 Approved
0.6429 Remote Similarity NPD7128 Approved
0.6429 Remote Similarity NPD4748 Discontinued
0.6413 Remote Similarity NPD6923 Approved
0.6413 Remote Similarity NPD6922 Approved
0.6408 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6392 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6381 Remote Similarity NPD7637 Suspended
0.6381 Remote Similarity NPD7087 Discontinued
0.6379 Remote Similarity NPD6882 Approved
0.6364 Remote Similarity NPD6015 Approved
0.6364 Remote Similarity NPD6898 Phase 1
0.6364 Remote Similarity NPD6016 Approved
0.6344 Remote Similarity NPD7144 Approved
0.6344 Remote Similarity NPD7143 Approved
0.6341 Remote Similarity NPD7492 Approved
0.6337 Remote Similarity NPD3133 Approved
0.6337 Remote Similarity NPD3665 Phase 1
0.6337 Remote Similarity NPD3666 Approved
0.6327 Remote Similarity NPD6683 Phase 2
0.6316 Remote Similarity NPD6881 Approved
0.6316 Remote Similarity NPD7320 Approved
0.6316 Remote Similarity NPD6899 Approved
0.6311 Remote Similarity NPD5988 Approved
0.6303 Remote Similarity NPD6009 Approved
0.629 Remote Similarity NPD6616 Approved
0.6286 Remote Similarity NPD3168 Discontinued
0.6275 Remote Similarity NPD1694 Approved
0.6273 Remote Similarity NPD6648 Approved
0.6261 Remote Similarity NPD6372 Approved
0.6261 Remote Similarity NPD6373 Approved
0.625 Remote Similarity NPD8449 Approved
0.624 Remote Similarity NPD7078 Approved
0.6239 Remote Similarity NPD4755 Approved
0.6239 Remote Similarity NPD6053 Discontinued
0.6228 Remote Similarity NPD5701 Approved
0.6228 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6228 Remote Similarity NPD5697 Approved
0.6214 Remote Similarity NPD6684 Approved
0.6214 Remote Similarity NPD7334 Approved
0.6214 Remote Similarity NPD5330 Approved
0.6214 Remote Similarity NPD7146 Approved
0.6214 Remote Similarity NPD6409 Approved
0.6214 Remote Similarity NPD7521 Approved
0.6207 Remote Similarity NPD6883 Approved
0.6207 Remote Similarity NPD7290 Approved
0.6207 Remote Similarity NPD7102 Approved
0.6202 Remote Similarity NPD8450 Suspended
0.619 Remote Similarity NPD6033 Approved
0.6186 Remote Similarity NPD4632 Approved
0.618 Remote Similarity NPD368 Approved
0.6176 Remote Similarity NPD3668 Phase 3
0.6174 Remote Similarity NPD6011 Approved
0.6174 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6168 Remote Similarity NPD5779 Approved
0.6168 Remote Similarity NPD5778 Approved
0.6161 Remote Similarity NPD5211 Phase 2
0.6154 Remote Similarity NPD6869 Approved
0.6154 Remote Similarity NPD6650 Approved
0.6154 Remote Similarity NPD8130 Phase 1
0.6154 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6617 Approved
0.6154 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6649 Approved
0.6154 Remote Similarity NPD6847 Approved
0.6147 Remote Similarity NPD5222 Approved
0.6147 Remote Similarity NPD5221 Approved
0.6147 Remote Similarity NPD4697 Phase 3
0.6147 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6139 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6131 Remote Similarity NPD7625 Phase 1
0.6126 Remote Similarity NPD4696 Approved
0.6126 Remote Similarity NPD5286 Approved
0.6126 Remote Similarity NPD5285 Approved
0.6126 Remote Similarity NPD4700 Approved
0.6121 Remote Similarity NPD6012 Approved
0.6121 Remote Similarity NPD6014 Approved
0.6121 Remote Similarity NPD6013 Approved
0.6102 Remote Similarity NPD8297 Approved
0.6095 Remote Similarity NPD6903 Approved
0.6091 Remote Similarity NPD6083 Phase 2
0.6091 Remote Similarity NPD6084 Phase 2
0.6091 Remote Similarity NPD5173 Approved
0.6082 Remote Similarity NPD5275 Approved
0.6082 Remote Similarity NPD4190 Phase 3
0.6075 Remote Similarity NPD6411 Approved
0.6071 Remote Similarity NPD5223 Approved
0.6053 Remote Similarity NPD5141 Approved
0.6048 Remote Similarity NPD5125 Phase 3
0.6048 Remote Similarity NPD5126 Approved
0.6036 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6036 Remote Similarity NPD5290 Discontinued
0.6018 Remote Similarity NPD5225 Approved
0.6018 Remote Similarity NPD5226 Approved
0.6018 Remote Similarity NPD4633 Approved
0.6018 Remote Similarity NPD5224 Approved
0.6016 Remote Similarity NPD6319 Approved
0.6016 Remote Similarity NPD7741 Discontinued
0.6 Remote Similarity NPD7604 Phase 2
0.6 Remote Similarity NPD4195 Approved
0.6 Remote Similarity NPD3573 Approved
0.6 Remote Similarity NPD6640 Phase 3
0.5984 Remote Similarity NPD8074 Phase 3
0.5981 Remote Similarity NPD46 Approved
0.5981 Remote Similarity NPD6698 Approved
0.5981 Remote Similarity NPD7838 Discovery

Structure

External Identifiers

PubChem CID   10548337
ChEMBL   CHEMBL495273
ZINC  

Physicochemical Properties

Molecular Weight:  388.30
ALogP:  1.0675
MLogP:  3.88
XLogP:  6.801
# Rotatable Bonds:  7
Polar Surface Area:  49.69
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  28

Download Data

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