Natural Product: NPC285231

Natural Product ID:  NPC285231
Common Name:   24Beta(24S)-Ethyl-Cholesta-4-22 E Diene3-O-Beta-D-Glucoside
IUPAC Name:   (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:  
Molecular Formula:   C35H58O6
Standard InCHIKey:  TVRMJWHLHMOUHI-AUGXRQBFSA-N
Standard InCHI:  InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,18,20-22,24-33,36-39H,7,10-17,19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
Canonical SMILES:  CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)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
NPO20954 Haloxylon salicornicum Species Chenopodiaceae Eukaryota Whole Plants Cholistan desert near district Bahawalpur (Punjab), Pakistan 2003-OCT PMID[20542692]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 100 ug/ml 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 NPC285231 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 NPC21568
0.949 High Similarity NPC33053
0.9485 High Similarity NPC93352
0.9474 High Similarity NPC469942
0.9375 High Similarity NPC470434
0.9368 High Similarity NPC158088
0.9263 High Similarity NPC243728
0.9263 High Similarity NPC473890
0.9208 High Similarity NPC191439
0.9208 High Similarity NPC170974
0.9208 High Similarity NPC103627
0.9175 High Similarity NPC267510
0.9158 High Similarity NPC207617
0.9118 High Similarity NPC65034
0.9118 High Similarity NPC208189
0.9109 High Similarity NPC473318
0.9109 High Similarity NPC250089
0.9109 High Similarity NPC28844
0.9109 High Similarity NPC14630
0.9109 High Similarity NPC473328
0.9109 High Similarity NPC157530
0.9091 High Similarity NPC75608
0.9082 High Similarity NPC272015
0.9072 High Similarity NPC282669
0.9043 High Similarity NPC91654
0.9043 High Similarity NPC67398
0.9043 High Similarity NPC474792
0.9029 High Similarity NPC473567
0.9029 High Similarity NPC216595
0.9029 High Similarity NPC231797
0.902 High Similarity NPC65155
0.8969 High Similarity NPC280825
0.8969 High Similarity NPC234287
0.8922 High Similarity NPC472901
0.8889 High Similarity NPC154452
0.8878 High Similarity NPC7341
0.8878 High Similarity NPC473200
0.8812 High Similarity NPC472898
0.8812 High Similarity NPC472900
0.8812 High Similarity NPC472899
0.88 High Similarity NPC471886
0.88 High Similarity NPC473198
0.88 High Similarity NPC473123
0.88 High Similarity NPC471887
0.88 High Similarity NPC473124
0.88 High Similarity NPC471885
0.88 High Similarity NPC471888
0.8788 High Similarity NPC472023
0.8788 High Similarity NPC160734
0.8788 High Similarity NPC47566
0.8788 High Similarity NPC88000
0.8788 High Similarity NPC121072
0.8788 High Similarity NPC21064
0.8788 High Similarity NPC129372
0.8788 High Similarity NPC309425
0.8788 High Similarity NPC4831
0.8762 High Similarity NPC469347
0.8762 High Similarity NPC469348
0.875 High Similarity NPC473021
0.875 High Similarity NPC305160
0.875 High Similarity NPC13190
0.875 High Similarity NPC472987
0.8737 High Similarity NPC302584
0.8725 High Similarity NPC231340
0.8723 High Similarity NPC473058
0.8713 High Similarity NPC187400
0.8713 High Similarity NPC473127
0.8713 High Similarity NPC110656
0.8713 High Similarity NPC470885
0.8713 High Similarity NPC221562
0.8713 High Similarity NPC203354
0.87 High Similarity NPC288694
0.87 High Similarity NPC136816
0.87 High Similarity NPC312553
0.87 High Similarity NPC37207
0.87 High Similarity NPC159036
0.8673 High Similarity NPC240372
0.8673 High Similarity NPC309503
0.8673 High Similarity NPC155319
0.8673 High Similarity NPC239547
0.8673 High Similarity NPC96597
0.8673 High Similarity NPC91197
0.8673 High Similarity NPC125551
0.8667 High Similarity NPC112274
0.8667 High Similarity NPC475354
0.8667 High Similarity NPC42171
0.8654 High Similarity NPC141433
0.8641 High Similarity NPC472896
0.8641 High Similarity NPC38376
0.8641 High Similarity NPC235824
0.8641 High Similarity NPC472897
0.8641 High Similarity NPC80210
0.8632 High Similarity NPC159876
0.8627 High Similarity NPC181845
0.8627 High Similarity NPC26798
0.8627 High Similarity NPC242748
0.8627 High Similarity NPC309448
0.8627 High Similarity NPC473923
0.8627 High Similarity NPC474569
0.8627 High Similarity NPC473476
0.8614 High Similarity NPC286969
0.8614 High Similarity NPC213190
0.8614 High Similarity NPC131479
0.8614 High Similarity NPC155010
0.8614 High Similarity NPC31907
0.8614 High Similarity NPC8039
0.8614 High Similarity NPC211879
0.8614 High Similarity NPC472252
0.8614 High Similarity NPC157659
0.8614 High Similarity NPC120123
0.8614 High Similarity NPC245280
0.8614 High Similarity NPC16520
0.8614 High Similarity NPC189852
0.8614 High Similarity NPC473020
0.8614 High Similarity NPC16573
0.8614 High Similarity NPC114874
0.8611 High Similarity NPC45475
0.8598 High Similarity NPC207637
0.8586 High Similarity NPC5358
0.8586 High Similarity NPC216260
0.8585 High Similarity NPC307642
0.8585 High Similarity NPC51154
0.8558 High Similarity NPC221110
0.8558 High Similarity NPC180459
0.8558 High Similarity NPC195116
0.8558 High Similarity NPC285253
0.8544 High Similarity NPC281939
0.8544 High Similarity NPC470432
0.8544 High Similarity NPC190395
0.8544 High Similarity NPC283829
0.8544 High Similarity NPC305423
0.8544 High Similarity NPC230507
0.8544 High Similarity NPC226642
0.8544 High Similarity NPC161676
0.8544 High Similarity NPC14704
0.8544 High Similarity NPC94272
0.8544 High Similarity NPC113044
0.8542 High Similarity NPC48463
0.8529 High Similarity NPC475365
0.8529 High Similarity NPC165033
0.8529 High Similarity NPC312774
0.8529 High Similarity NPC273879
0.8515 High Similarity NPC300399
0.8515 High Similarity NPC471482
0.8505 High Similarity NPC11548
0.85 High Similarity NPC64348
0.8476 Intermediate Similarity NPC472717
0.8462 Intermediate Similarity NPC476538
0.8462 Intermediate Similarity NPC476541
0.8462 Intermediate Similarity NPC295389
0.8462 Intermediate Similarity NPC295980
0.8462 Intermediate Similarity NPC476539
0.8462 Intermediate Similarity NPC98696
0.8462 Intermediate Similarity NPC476540
0.8447 Intermediate Similarity NPC152584
0.8447 Intermediate Similarity NPC208477
0.8447 Intermediate Similarity NPC69737
0.8447 Intermediate Similarity NPC473199
0.8447 Intermediate Similarity NPC208594
0.8447 Intermediate Similarity NPC127801
0.8447 Intermediate Similarity NPC269627
0.8447 Intermediate Similarity NPC194842
0.8447 Intermediate Similarity NPC160816
0.8431 Intermediate Similarity NPC471450
0.8431 Intermediate Similarity NPC162354
0.8426 Intermediate Similarity NPC477030
0.8426 Intermediate Similarity NPC477029
0.8426 Intermediate Similarity NPC148965
0.8416 Intermediate Similarity NPC176406
0.8416 Intermediate Similarity NPC280991
0.84 Intermediate Similarity NPC476895
0.8396 Intermediate Similarity NPC110494
0.8396 Intermediate Similarity NPC472715
0.8396 Intermediate Similarity NPC157474
0.8384 Intermediate Similarity NPC472989
0.8384 Intermediate Similarity NPC90583
0.8384 Intermediate Similarity NPC98457
0.8384 Intermediate Similarity NPC227583
0.8384 Intermediate Similarity NPC12103
0.8381 Intermediate Similarity NPC470433
0.8381 Intermediate Similarity NPC302057
0.8381 Intermediate Similarity NPC475333
0.8381 Intermediate Similarity NPC477809
0.8381 Intermediate Similarity NPC95051
0.8381 Intermediate Similarity NPC22779
0.8381 Intermediate Similarity NPC70204
0.8381 Intermediate Similarity NPC171073
0.8381 Intermediate Similarity NPC218571
0.8381 Intermediate Similarity NPC40440
0.8381 Intermediate Similarity NPC224098
0.8381 Intermediate Similarity NPC128133
0.8381 Intermediate Similarity NPC150372
0.8381 Intermediate Similarity NPC306131
0.8381 Intermediate Similarity NPC73243
0.8381 Intermediate Similarity NPC477027
0.8381 Intermediate Similarity NPC208383
0.8381 Intermediate Similarity NPC246205
0.8381 Intermediate Similarity NPC42482
0.8381 Intermediate Similarity NPC194207
0.8381 Intermediate Similarity NPC232054

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC285231 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
0.8214 Intermediate Similarity NPD7503 Approved
0.819 Intermediate Similarity NPD6412 Phase 2
0.8125 Intermediate Similarity NPD8377 Approved
0.8125 Intermediate Similarity NPD8294 Approved
0.8108 Intermediate Similarity NPD7328 Approved
0.8108 Intermediate Similarity NPD7327 Approved
0.8053 Intermediate Similarity NPD8335 Approved
0.8053 Intermediate Similarity NPD8033 Approved
0.8053 Intermediate Similarity NPD8380 Approved
0.8053 Intermediate Similarity NPD8296 Approved
0.8053 Intermediate Similarity NPD8379 Approved
0.8053 Intermediate Similarity NPD8378 Approved
0.8036 Intermediate Similarity NPD7516 Approved
0.7944 Intermediate Similarity NPD6686 Approved
0.7627 Intermediate Similarity NPD7507 Approved
0.7589 Intermediate Similarity NPD8133 Approved
0.7438 Intermediate Similarity NPD7319 Approved
0.74 Intermediate Similarity NPD7524 Approved
0.7273 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7232 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD8171 Discontinued
0.7196 Intermediate Similarity NPD7638 Approved
0.7172 Intermediate Similarity NPD6695 Phase 3
0.713 Intermediate Similarity NPD7640 Approved
0.713 Intermediate Similarity NPD7639 Approved
0.7083 Intermediate Similarity NPD6370 Approved
0.7073 Intermediate Similarity NPD7736 Approved
0.7059 Intermediate Similarity NPD7750 Discontinued
0.7053 Intermediate Similarity NPD7339 Approved
0.7053 Intermediate Similarity NPD6942 Approved
0.7041 Intermediate Similarity NPD7525 Registered
0.6984 Remote Similarity NPD8449 Approved
0.6949 Remote Similarity NPD7115 Discovery
0.6939 Remote Similarity NPD6929 Approved
0.6929 Remote Similarity NPD8450 Suspended
0.6923 Remote Similarity NPD6051 Approved
0.6917 Remote Similarity NPD6054 Approved
0.6893 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6885 Remote Similarity NPD8328 Phase 3
0.6869 Remote Similarity NPD6931 Approved
0.6869 Remote Similarity NPD6930 Phase 2
0.6869 Remote Similarity NPD7514 Phase 3
0.686 Remote Similarity NPD8516 Approved
0.686 Remote Similarity NPD8515 Approved
0.686 Remote Similarity NPD8517 Approved
0.686 Remote Similarity NPD8513 Phase 3
0.6855 Remote Similarity NPD8293 Discontinued
0.6837 Remote Similarity NPD7145 Approved
0.681 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6807 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6804 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6804 Remote Similarity NPD6933 Approved
0.68 Remote Similarity NPD6902 Approved
0.6792 Remote Similarity NPD7637 Suspended
0.6777 Remote Similarity NPD6059 Approved
0.6768 Remote Similarity NPD7645 Phase 2
0.6735 Remote Similarity NPD6925 Approved
0.6735 Remote Similarity NPD6932 Approved
0.6735 Remote Similarity NPD5776 Phase 2
0.6729 Remote Similarity NPD6399 Phase 3
0.6721 Remote Similarity NPD6015 Approved
0.6721 Remote Similarity NPD6016 Approved
0.67 Remote Similarity NPD6928 Phase 2
0.67 Remote Similarity NPD7332 Phase 2
0.6694 Remote Similarity NPD7492 Approved
0.6667 Remote Similarity NPD6009 Approved
0.6667 Remote Similarity NPD5988 Approved
0.664 Remote Similarity NPD6616 Approved
0.6638 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6636 Remote Similarity NPD7087 Discontinued
0.6613 Remote Similarity NPD6067 Discontinued
0.661 Remote Similarity NPD6882 Approved
0.661 Remote Similarity NPD8297 Approved
0.6602 Remote Similarity NPD4786 Approved
0.6602 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6598 Remote Similarity NPD4784 Approved
0.6598 Remote Similarity NPD4785 Approved
0.6598 Remote Similarity NPD6926 Approved
0.6598 Remote Similarity NPD6924 Approved
0.6587 Remote Similarity NPD7078 Approved
0.6579 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6577 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6577 Remote Similarity NPD4225 Approved
0.6562 Remote Similarity NPD4243 Approved
0.6555 Remote Similarity NPD4632 Approved
0.6549 Remote Similarity NPD7632 Discontinued
0.6542 Remote Similarity NPD7838 Discovery
0.6538 Remote Similarity NPD6893 Approved
0.6532 Remote Similarity NPD5125 Phase 3
0.6532 Remote Similarity NPD5126 Approved
0.6522 Remote Similarity NPD6640 Phase 3
0.6504 Remote Similarity NPD6319 Approved
0.6486 Remote Similarity NPD6084 Phase 2
0.6486 Remote Similarity NPD6083 Phase 2
0.6471 Remote Similarity NPD6053 Discontinued
0.646 Remote Similarity NPD4159 Approved
0.646 Remote Similarity NPD5344 Discontinued
0.6458 Remote Similarity NPD7143 Approved
0.6458 Remote Similarity NPD7144 Approved
0.6449 Remote Similarity NPD7625 Phase 1
0.6436 Remote Similarity NPD6683 Phase 2
0.641 Remote Similarity NPD6881 Approved
0.641 Remote Similarity NPD6899 Approved
0.641 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6408 Remote Similarity NPD3667 Approved
0.6392 Remote Similarity NPD7150 Approved
0.6392 Remote Similarity NPD7151 Approved
0.6392 Remote Similarity NPD7152 Approved
0.6389 Remote Similarity NPD46 Approved
0.6389 Remote Similarity NPD6698 Approved
0.6387 Remote Similarity NPD8130 Phase 1
0.6379 Remote Similarity NPD7128 Approved
0.6379 Remote Similarity NPD5739 Approved
0.6379 Remote Similarity NPD6402 Approved
0.6379 Remote Similarity NPD6675 Approved
0.6371 Remote Similarity NPD7741 Discontinued
0.6354 Remote Similarity NPD6922 Approved
0.6354 Remote Similarity NPD6923 Approved
0.6337 Remote Similarity NPD7322 Clinical (unspecified phase)
0.633 Remote Similarity NPD6079 Approved
0.633 Remote Similarity NPD8035 Phase 2
0.633 Remote Similarity NPD8034 Phase 2
0.6325 Remote Similarity NPD5697 Approved
0.6311 Remote Similarity NPD6898 Phase 1
0.6308 Remote Similarity NPD5956 Approved
0.6303 Remote Similarity NPD6883 Approved
0.6303 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6303 Remote Similarity NPD7290 Approved
0.6303 Remote Similarity NPD4634 Approved
0.6303 Remote Similarity NPD7102 Approved
0.6296 Remote Similarity NPD4753 Phase 2
0.6296 Remote Similarity NPD5328 Approved
0.6286 Remote Similarity NPD3665 Phase 1
0.6286 Remote Similarity NPD3666 Approved
0.6286 Remote Similarity NPD3133 Approved
0.6279 Remote Similarity NPD6033 Approved
0.6275 Remote Similarity NPD4195 Approved
0.6271 Remote Similarity NPD7320 Approved
0.6261 Remote Similarity NPD5211 Phase 2
0.625 Remote Similarity NPD6617 Approved
0.625 Remote Similarity NPD6649 Approved
0.625 Remote Similarity NPD6847 Approved
0.625 Remote Similarity NPD6869 Approved
0.625 Remote Similarity NPD6650 Approved
0.6228 Remote Similarity NPD5286 Approved
0.6228 Remote Similarity NPD5285 Approved
0.6228 Remote Similarity NPD4696 Approved
0.622 Remote Similarity NPD7604 Phase 2
0.6218 Remote Similarity NPD6013 Approved
0.6218 Remote Similarity NPD6372 Approved
0.6218 Remote Similarity NPD6014 Approved
0.6218 Remote Similarity NPD6012 Approved
0.6218 Remote Similarity NPD6373 Approved
0.6216 Remote Similarity NPD7748 Approved
0.6214 Remote Similarity NPD7509 Discontinued
0.6204 Remote Similarity NPD6672 Approved
0.6204 Remote Similarity NPD5737 Approved
0.6204 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6202 Remote Similarity NPD8074 Phase 3
0.62 Remote Similarity NPD4190 Phase 3
0.62 Remote Similarity NPD5275 Approved
0.62 Remote Similarity NPD8264 Approved
0.6195 Remote Similarity NPD4755 Approved
0.6195 Remote Similarity NPD7902 Approved
0.619 Remote Similarity NPD5983 Phase 2
0.6186 Remote Similarity NPD5701 Approved
0.6168 Remote Similarity NPD7334 Approved
0.6168 Remote Similarity NPD3618 Phase 1
0.6168 Remote Similarity NPD6684 Approved
0.6168 Remote Similarity NPD5330 Approved
0.6168 Remote Similarity NPD7146 Approved
0.6168 Remote Similarity NPD7521 Approved
0.6168 Remote Similarity NPD6409 Approved
0.6161 Remote Similarity NPD5210 Approved
0.6161 Remote Similarity NPD5695 Phase 3
0.6161 Remote Similarity NPD4629 Approved
0.6154 Remote Similarity NPD5141 Approved
0.614 Remote Similarity NPD5696 Approved
0.6134 Remote Similarity NPD6011 Approved
0.6126 Remote Similarity NPD4202 Approved
0.6124 Remote Similarity NPD6336 Discontinued
0.6121 Remote Similarity NPD5224 Approved
0.6121 Remote Similarity NPD4633 Approved
0.6121 Remote Similarity NPD5226 Approved
0.6121 Remote Similarity NPD5225 Approved
0.6106 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6106 Remote Similarity NPD5221 Approved
0.6106 Remote Similarity NPD5222 Approved
0.61 Remote Similarity NPD1811 Approved
0.61 Remote Similarity NPD1810 Approved
0.6091 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6091 Remote Similarity NPD7136 Phase 2
0.6087 Remote Similarity NPD6648 Approved
0.6087 Remote Similarity NPD4700 Approved
0.6075 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6075 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6068 Remote Similarity NPD5174 Approved
0.6068 Remote Similarity NPD5175 Approved
0.6058 Remote Similarity NPD4748 Discontinued
0.6055 Remote Similarity NPD6903 Approved

Structure

External Identifiers

PubChem CID   11664211
ChEMBL   CHEMBL1170700
ZINC  

Physicochemical Properties

Molecular Weight:  574.42
ALogP:  -0.2971
MLogP:  4.65
XLogP:  10.229
# Rotatable Bonds:  18
Polar Surface Area:  99.38
# H-Bond Aceptor:  6
# H-Bond Donor:  4
# Rings:  5
# Heavy Atoms:  41

Download Data

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