Natural Product: NPC94942

Natural Product ID:  NPC94942
Common Name:   1Alpha,6Alpha,7Beta-Triacetoxy-5Alpha-Hydroxy-16,16-Dimethoxy-12-Oxocassa-13(14)-Diene
IUPAC Name:   [(4S,4aS,4bS,8aR,9R,10S,10aR)-9,10-diacetyloxy-7-(2,2-dimethoxyethyl)-10a-hydroxy-1,1,4a,8-tetramethyl-6-oxo-2,3,4,4b,5,8a,9,10-octahydrophenanthren-4-yl] acetate
Synonyms:  
Molecular Formula:   C28H42O10
Standard InCHIKey:  ULUPXGWQUJLMKD-VTVVOEPJSA-N
Standard InCHI:  InChI=1S/C28H42O10/c1-14-18(12-22(34-8)35-9)20(32)13-19-23(14)24(37-16(3)30)25(38-17(4)31)28(33)26(5,6)11-10-21(27(19,28)7)36-15(2)29/h19,21-25,33H,10-13H2,1-9H3/t19-,21-,23-,24+,25-,27-,28+/m0/s1
Canonical SMILES:  COC(CC1=C(C)[C@H]2[C@H](CC1=O)[C@@]1(C)[C@H](CCC([C@@]1([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)(C)C)OC(=O)C)OC
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
NPO14392 Caesalpinia minax Species Fabaceae Eukaryota Seeds PMID[23806110]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT196 Cell Line AGS Homo sapiens IC50 = 45800 nM 25747495
NPT83 Cell Line MCF7 Homo sapiens IC50 = 15600 nM 8904842
NPT81 Cell Line A549 Homo sapiens IC50 = 31800 nM 20061160
NPT65 Cell Line HepG2 Homo sapiens IC50 = 10600 nM DrugMatrix in vitro pharmacology data

  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 NPC94942 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
0.95 High Similarity NPC65523
0.8727 High Similarity NPC477252
0.8727 High Similarity NPC309433
0.8636 High Similarity NPC40632
0.8636 High Similarity NPC328374
0.8636 High Similarity NPC96312
0.8636 High Similarity NPC251236
0.8624 High Similarity NPC49451
0.8584 High Similarity NPC275675
0.8545 High Similarity NPC473798
0.8545 High Similarity NPC475633
0.8545 High Similarity NPC102088
0.8532 High Similarity NPC472002
0.8532 High Similarity NPC477253
0.8532 High Similarity NPC474516
0.8505 High Similarity NPC285576
0.8505 High Similarity NPC272576
0.8505 High Similarity NPC293850
0.8491 Intermediate Similarity NPC102352
0.8491 Intermediate Similarity NPC181357
0.8482 Intermediate Similarity NPC276758
0.8482 Intermediate Similarity NPC18233
0.8468 Intermediate Similarity NPC134869
0.8468 Intermediate Similarity NPC173686
0.8468 Intermediate Similarity NPC16081
0.8468 Intermediate Similarity NPC152199
0.8468 Intermediate Similarity NPC235539
0.8455 Intermediate Similarity NPC269315
0.8455 Intermediate Similarity NPC62696
0.8455 Intermediate Similarity NPC293038
0.8455 Intermediate Similarity NPC471204
0.8455 Intermediate Similarity NPC208998
0.8455 Intermediate Similarity NPC271138
0.8455 Intermediate Similarity NPC7921
0.8448 Intermediate Similarity NPC87662
0.8435 Intermediate Similarity NPC227397
0.8426 Intermediate Similarity NPC310546
0.8411 Intermediate Similarity NPC144854
0.8411 Intermediate Similarity NPC293512
0.8411 Intermediate Similarity NPC3316
0.8407 Intermediate Similarity NPC279143
0.8407 Intermediate Similarity NPC127530
0.8407 Intermediate Similarity NPC473401
0.8393 Intermediate Similarity NPC122033
0.8393 Intermediate Similarity NPC470854
0.8393 Intermediate Similarity NPC474654
0.8393 Intermediate Similarity NPC287343
0.8393 Intermediate Similarity NPC13713
0.8393 Intermediate Similarity NPC97908
0.8378 Intermediate Similarity NPC474906
0.8378 Intermediate Similarity NPC268238
0.8378 Intermediate Similarity NPC143268
0.8378 Intermediate Similarity NPC45218
0.8378 Intermediate Similarity NPC18547
0.8378 Intermediate Similarity NPC323821
0.8364 Intermediate Similarity NPC11252
0.8364 Intermediate Similarity NPC116794
0.8364 Intermediate Similarity NPC90769
0.8364 Intermediate Similarity NPC471967
0.8364 Intermediate Similarity NPC37739
0.8364 Intermediate Similarity NPC174836
0.8364 Intermediate Similarity NPC46388
0.8364 Intermediate Similarity NPC289312
0.8349 Intermediate Similarity NPC474567
0.8333 Intermediate Similarity NPC154608
0.8333 Intermediate Similarity NPC192813
0.8333 Intermediate Similarity NPC241192
0.8333 Intermediate Similarity NPC277017
0.8333 Intermediate Similarity NPC472439
0.8333 Intermediate Similarity NPC48692
0.8333 Intermediate Similarity NPC469916
0.8319 Intermediate Similarity NPC17772
0.8319 Intermediate Similarity NPC297179
0.8319 Intermediate Similarity NPC204552
0.8319 Intermediate Similarity NPC251310
0.8319 Intermediate Similarity NPC188667
0.8304 Intermediate Similarity NPC471816
0.8304 Intermediate Similarity NPC207217
0.8288 Intermediate Similarity NPC198539
0.8288 Intermediate Similarity NPC47063
0.8288 Intermediate Similarity NPC75167
0.8288 Intermediate Similarity NPC204458
0.8288 Intermediate Similarity NPC189884
0.8288 Intermediate Similarity NPC138334
0.8288 Intermediate Similarity NPC311592
0.8273 Intermediate Similarity NPC191763
0.8273 Intermediate Similarity NPC201992
0.8273 Intermediate Similarity NPC171888
0.8273 Intermediate Similarity NPC146945
0.8261 Intermediate Similarity NPC477046
0.8261 Intermediate Similarity NPC102822
0.8257 Intermediate Similarity NPC477070
0.8257 Intermediate Similarity NPC477069
0.8252 Intermediate Similarity NPC91439
0.8246 Intermediate Similarity NPC470777
0.8246 Intermediate Similarity NPC161065
0.8235 Intermediate Similarity NPC477439
0.8224 Intermediate Similarity NPC475036
0.8224 Intermediate Similarity NPC301787
0.8214 Intermediate Similarity NPC181145
0.8198 Intermediate Similarity NPC212968
0.8198 Intermediate Similarity NPC222834
0.8198 Intermediate Similarity NPC269530
0.8198 Intermediate Similarity NPC234042
0.8198 Intermediate Similarity NPC125923
0.8198 Intermediate Similarity NPC64106
0.8198 Intermediate Similarity NPC152117
0.8198 Intermediate Similarity NPC65590
0.8198 Intermediate Similarity NPC128925
0.8198 Intermediate Similarity NPC256798
0.819 Intermediate Similarity NPC28532
0.819 Intermediate Similarity NPC471965
0.8182 Intermediate Similarity NPC476882
0.8182 Intermediate Similarity NPC7870
0.8182 Intermediate Similarity NPC199457
0.8182 Intermediate Similarity NPC102914
0.8182 Intermediate Similarity NPC108709
0.8182 Intermediate Similarity NPC476880
0.8182 Intermediate Similarity NPC476886
0.8182 Intermediate Similarity NPC476883
0.8182 Intermediate Similarity NPC476885
0.8182 Intermediate Similarity NPC470065
0.8182 Intermediate Similarity NPC110139
0.8182 Intermediate Similarity NPC274507
0.8182 Intermediate Similarity NPC220984
0.8182 Intermediate Similarity NPC75747
0.8182 Intermediate Similarity NPC83005
0.8182 Intermediate Similarity NPC476881
0.8182 Intermediate Similarity NPC68419
0.8182 Intermediate Similarity NPC476884
0.8182 Intermediate Similarity NPC476887
0.8174 Intermediate Similarity NPC112038
0.8174 Intermediate Similarity NPC251226
0.8174 Intermediate Similarity NPC471406
0.8165 Intermediate Similarity NPC273155
0.8165 Intermediate Similarity NPC473288
0.8158 Intermediate Similarity NPC234522
0.8155 Intermediate Similarity NPC477438
0.8155 Intermediate Similarity NPC477437
0.8151 Intermediate Similarity NPC295220
0.8151 Intermediate Similarity NPC475636
0.8148 Intermediate Similarity NPC470587
0.8148 Intermediate Similarity NPC222833
0.8148 Intermediate Similarity NPC477877
0.8142 Intermediate Similarity NPC160415
0.8142 Intermediate Similarity NPC88945
0.8142 Intermediate Similarity NPC58448
0.8142 Intermediate Similarity NPC474734
0.8142 Intermediate Similarity NPC302471
0.8142 Intermediate Similarity NPC243981
0.8137 Intermediate Similarity NPC477435
0.8137 Intermediate Similarity NPC477436
0.8136 Intermediate Similarity NPC47113
0.8136 Intermediate Similarity NPC174367
0.8131 Intermediate Similarity NPC474575
0.8131 Intermediate Similarity NPC264048
0.8125 Intermediate Similarity NPC250109
0.8125 Intermediate Similarity NPC51978
0.8125 Intermediate Similarity NPC255017
0.8125 Intermediate Similarity NPC962
0.812 Intermediate Similarity NPC262199
0.812 Intermediate Similarity NPC471964
0.812 Intermediate Similarity NPC471961
0.812 Intermediate Similarity NPC202666
0.812 Intermediate Similarity NPC14617
0.8108 Intermediate Similarity NPC473481
0.8108 Intermediate Similarity NPC179434
0.8108 Intermediate Similarity NPC108748
0.8108 Intermediate Similarity NPC250481
0.8108 Intermediate Similarity NPC190837
0.8108 Intermediate Similarity NPC297208
0.8108 Intermediate Similarity NPC469655
0.8108 Intermediate Similarity NPC285410
0.8108 Intermediate Similarity NPC474846
0.8108 Intermediate Similarity NPC30397
0.8108 Intermediate Similarity NPC211798
0.8108 Intermediate Similarity NPC235841
0.8108 Intermediate Similarity NPC263827
0.8108 Intermediate Similarity NPC469656
0.8108 Intermediate Similarity NPC477073
0.8103 Intermediate Similarity NPC202051
0.8103 Intermediate Similarity NPC75417
0.8103 Intermediate Similarity NPC4021
0.8103 Intermediate Similarity NPC159456
0.8099 Intermediate Similarity NPC471855
0.8091 Intermediate Similarity NPC237503
0.8091 Intermediate Similarity NPC127853
0.8091 Intermediate Similarity NPC167383
0.8091 Intermediate Similarity NPC27814
0.8091 Intermediate Similarity NPC57362
0.8091 Intermediate Similarity NPC306746
0.8091 Intermediate Similarity NPC137917
0.8091 Intermediate Similarity NPC204407
0.8091 Intermediate Similarity NPC118225
0.8087 Intermediate Similarity NPC258592
0.8087 Intermediate Similarity NPC469488
0.8087 Intermediate Similarity NPC475775
0.8087 Intermediate Similarity NPC122971
0.8087 Intermediate Similarity NPC178548
0.8087 Intermediate Similarity NPC476529

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC94942 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
0.8598 High Similarity NPD8132 Clinical (unspecified phase)
0.823 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.812 Intermediate Similarity NPD8328 Phase 3
0.8018 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7928 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7748 Intermediate Similarity NPD6412 Phase 2
0.7748 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7686 Intermediate Similarity NPD7507 Approved
0.7679 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7679 Intermediate Similarity NPD6686 Approved
0.7642 Intermediate Similarity NPD7319 Approved
0.7623 Intermediate Similarity NPD8293 Discontinued
0.7611 Intermediate Similarity NPD6372 Approved
0.7611 Intermediate Similarity NPD6373 Approved
0.7583 Intermediate Similarity NPD6370 Approved
0.7565 Intermediate Similarity NPD6882 Approved
0.7565 Intermediate Similarity NPD8297 Approved
0.7563 Intermediate Similarity NPD6319 Approved
0.7561 Intermediate Similarity NPD7736 Approved
0.75 Intermediate Similarity NPD5739 Approved
0.75 Intermediate Similarity NPD7128 Approved
0.75 Intermediate Similarity NPD4632 Approved
0.75 Intermediate Similarity NPD7902 Approved
0.75 Intermediate Similarity NPD6008 Approved
0.75 Intermediate Similarity NPD6675 Approved
0.75 Intermediate Similarity NPD6402 Approved
0.7478 Intermediate Similarity NPD6650 Approved
0.7478 Intermediate Similarity NPD6649 Approved
0.7459 Intermediate Similarity NPD7492 Approved
0.7458 Intermediate Similarity NPD6009 Approved
0.7417 Intermediate Similarity NPD6059 Approved
0.7417 Intermediate Similarity NPD6054 Approved
0.7398 Intermediate Similarity NPD6616 Approved
0.7383 Intermediate Similarity NPD7748 Approved
0.7368 Intermediate Similarity NPD7320 Approved
0.7368 Intermediate Similarity NPD6899 Approved
0.7368 Intermediate Similarity NPD6881 Approved
0.7339 Intermediate Similarity NPD7078 Approved
0.7333 Intermediate Similarity NPD7516 Approved
0.729 Intermediate Similarity NPD6399 Phase 3
0.7281 Intermediate Similarity NPD5697 Approved
0.7281 Intermediate Similarity NPD5701 Approved
0.725 Intermediate Similarity NPD7327 Approved
0.725 Intermediate Similarity NPD7328 Approved
0.7241 Intermediate Similarity NPD7102 Approved
0.7241 Intermediate Similarity NPD7290 Approved
0.7241 Intermediate Similarity NPD6883 Approved
0.7222 Intermediate Similarity NPD7900 Approved
0.7222 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7213 Intermediate Similarity NPD6016 Approved
0.7213 Intermediate Similarity NPD6015 Approved
0.7203 Intermediate Similarity NPD8133 Approved
0.7196 Intermediate Similarity NPD7515 Phase 2
0.7179 Intermediate Similarity NPD6869 Approved
0.7179 Intermediate Similarity NPD6847 Approved
0.7179 Intermediate Similarity NPD8130 Phase 1
0.7179 Intermediate Similarity NPD6617 Approved
0.7167 Intermediate Similarity NPD7115 Discovery
0.7155 Intermediate Similarity NPD6012 Approved
0.7155 Intermediate Similarity NPD6013 Approved
0.7155 Intermediate Similarity NPD6014 Approved
0.7154 Intermediate Similarity NPD5988 Approved
0.7097 Intermediate Similarity NPD7604 Phase 2
0.7073 Intermediate Similarity NPD8296 Approved
0.7073 Intermediate Similarity NPD5983 Phase 2
0.7073 Intermediate Similarity NPD8513 Phase 3
0.7073 Intermediate Similarity NPD6921 Approved
0.7073 Intermediate Similarity NPD8378 Approved
0.7073 Intermediate Similarity NPD8516 Approved
0.7073 Intermediate Similarity NPD8379 Approved
0.7073 Intermediate Similarity NPD8380 Approved
0.7073 Intermediate Similarity NPD8335 Approved
0.7073 Intermediate Similarity NPD8515 Approved
0.7073 Intermediate Similarity NPD8517 Approved
0.7073 Intermediate Similarity NPD8033 Approved
0.7069 Intermediate Similarity NPD6011 Approved
0.7034 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD4755 Approved
0.7009 Intermediate Similarity NPD5328 Approved
0.6992 Remote Similarity NPD8377 Approved
0.6992 Remote Similarity NPD8294 Approved
0.6984 Remote Similarity NPD6336 Discontinued
0.6981 Remote Similarity NPD3573 Approved
0.6964 Remote Similarity NPD7638 Approved
0.696 Remote Similarity NPD6067 Discontinued
0.6949 Remote Similarity NPD4634 Approved
0.6935 Remote Similarity NPD7503 Approved
0.6903 Remote Similarity NPD4696 Approved
0.6903 Remote Similarity NPD5285 Approved
0.6903 Remote Similarity NPD7640 Approved
0.6903 Remote Similarity NPD7639 Approved
0.6903 Remote Similarity NPD4700 Approved
0.6903 Remote Similarity NPD5286 Approved
0.6887 Remote Similarity NPD3618 Phase 1
0.6881 Remote Similarity NPD6079 Approved
0.6875 Remote Similarity NPD6084 Phase 2
0.6875 Remote Similarity NPD6033 Approved
0.6875 Remote Similarity NPD6083 Phase 2
0.6814 Remote Similarity NPD4225 Approved
0.6814 Remote Similarity NPD5696 Approved
0.681 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6803 Remote Similarity NPD6274 Approved
0.6786 Remote Similarity NPD4697 Phase 3
0.6783 Remote Similarity NPD5224 Approved
0.6783 Remote Similarity NPD5226 Approved
0.6783 Remote Similarity NPD7632 Discontinued
0.6783 Remote Similarity NPD4633 Approved
0.6783 Remote Similarity NPD5225 Approved
0.6783 Remote Similarity NPD5211 Phase 2
0.6774 Remote Similarity NPD7101 Approved
0.6774 Remote Similarity NPD7100 Approved
0.6752 Remote Similarity NPD4768 Approved
0.6752 Remote Similarity NPD4767 Approved
0.6729 Remote Similarity NPD6684 Approved
0.6729 Remote Similarity NPD7334 Approved
0.6729 Remote Similarity NPD6409 Approved
0.6729 Remote Similarity NPD7521 Approved
0.6729 Remote Similarity NPD5330 Approved
0.6729 Remote Similarity NPD7146 Approved
0.6727 Remote Similarity NPD8034 Phase 2
0.6727 Remote Similarity NPD6411 Approved
0.6727 Remote Similarity NPD8035 Phase 2
0.6724 Remote Similarity NPD5174 Approved
0.6724 Remote Similarity NPD5175 Approved
0.6696 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6696 Remote Similarity NPD5223 Approved
0.6696 Remote Similarity NPD5695 Phase 3
0.6696 Remote Similarity NPD5344 Discontinued
0.6694 Remote Similarity NPD6335 Approved
0.6667 Remote Similarity NPD4202 Approved
0.6667 Remote Similarity NPD5141 Approved
0.6667 Remote Similarity NPD6908 Approved
0.6667 Remote Similarity NPD6909 Approved
0.6639 Remote Similarity NPD4729 Approved
0.6639 Remote Similarity NPD4730 Approved
0.6637 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6637 Remote Similarity NPD5222 Approved
0.6637 Remote Similarity NPD5221 Approved
0.6636 Remote Similarity NPD6698 Approved
0.6636 Remote Similarity NPD46 Approved
0.6613 Remote Similarity NPD6317 Approved
0.6606 Remote Similarity NPD6672 Approved
0.6606 Remote Similarity NPD6903 Approved
0.6606 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6606 Remote Similarity NPD5737 Approved
0.6604 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6604 Remote Similarity NPD3669 Approved
0.6581 Remote Similarity NPD4754 Approved
0.6579 Remote Similarity NPD5173 Approved
0.6574 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6571 Remote Similarity NPD1779 Approved
0.6571 Remote Similarity NPD1780 Approved
0.656 Remote Similarity NPD6313 Approved
0.656 Remote Similarity NPD6314 Approved
0.6557 Remote Similarity NPD6053 Discontinued
0.6545 Remote Similarity NPD6101 Approved
0.6545 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6545 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6542 Remote Similarity NPD4786 Approved
0.6538 Remote Similarity NPD8074 Phase 3
0.6535 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6532 Remote Similarity NPD6868 Approved
0.6529 Remote Similarity NPD5247 Approved
0.6529 Remote Similarity NPD5249 Phase 3
0.6529 Remote Similarity NPD5248 Approved
0.6529 Remote Similarity NPD5250 Approved
0.6529 Remote Similarity NPD5251 Approved
0.6518 Remote Similarity NPD5779 Approved
0.6518 Remote Similarity NPD5778 Approved
0.6509 Remote Similarity NPD3667 Approved
0.65 Remote Similarity NPD5128 Approved
0.6484 Remote Similarity NPD8080 Discontinued
0.6466 Remote Similarity NPD7260 Phase 2
0.6466 Remote Similarity NPD6648 Approved
0.6429 Remote Similarity NPD5284 Approved
0.6429 Remote Similarity NPD7641 Discontinued
0.6429 Remote Similarity NPD5281 Approved
0.6429 Remote Similarity NPD7983 Approved
0.6418 Remote Similarity NPD6845 Suspended
0.6396 Remote Similarity NPD4753 Phase 2
0.6396 Remote Similarity NPD6080 Approved
0.6396 Remote Similarity NPD6904 Approved
0.6396 Remote Similarity NPD6673 Approved
0.6393 Remote Similarity NPD6371 Approved
0.6389 Remote Similarity NPD3665 Phase 1
0.6389 Remote Similarity NPD3666 Approved
0.6389 Remote Similarity NPD3133 Approved
0.6349 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6341 Remote Similarity NPD5216 Approved
0.6341 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6341 Remote Similarity NPD5217 Approved
0.6341 Remote Similarity NPD5215 Approved
0.633 Remote Similarity NPD1694 Approved
0.633 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6321 Remote Similarity NPD4695 Discontinued
0.6316 Remote Similarity NPD6001 Approved
0.6316 Remote Similarity NPD5282 Discontinued
0.6296 Remote Similarity NPD8338 Approved
0.6286 Remote Similarity NPD6118 Approved
0.6286 Remote Similarity NPD6115 Approved

Structure

External Identifiers

PubChem CID   71725693
ChEMBL   CHEMBL2386703
ZINC  

Physicochemical Properties

Molecular Weight:  538.28
ALogP:  0.526
MLogP:  3.44
XLogP:  1.705
# Rotatable Bonds:  20
Polar Surface Area:  134.66
# H-Bond Aceptor:  10
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  38

Download Data

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