Natural Product: NPC473534

Natural Product ID:  NPC473534
Common Name:   Cholest-5-Ene-2Beta,3Alpha,26-Triyl Sulfate
IUPAC Name:   trisodium;[(6R)-6-[(2S,3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] sulfate
Synonyms:  
Molecular Formula:   C27H46O12S3.3Na
Standard InCHIKey:  UPRFQUCTZLHJER-RUOBSSHOSA-K
Standard InCHI:  InChI=1S/C27H46O12S3.3Na/c1-17(16-37-40(28,29)30)6-5-7-18(2)21-10-11-22-20-9-8-19-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(19,4)23(20)12-13-26(21,22)3;;;/h8,17-18,20-25H,5-7,9-16H2,1-4H3,(H,28,29,30)(H,31,32,33)(H,34,35,36);;;/q;3*+1/p-3/t17?,18-,20+,21-,22+,23+,24+,25+,26-,27+;;;/m1.../s1
Canonical SMILES:  CC(COS(=O)(=O)[O-])CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C[C@H](OS(=O)(=O)[O-])[C@H](C2)OS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]
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
NPO458 Ophiarachna incrassata Species Ophiodermatidae Eukaryota PMID[7853009]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 12000 nM 20363636

  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 NPC473534 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
0.96 High Similarity NPC475337
0.9375 High Similarity NPC477604
0.9136 High Similarity NPC478094
0.9036 High Similarity NPC477606
0.8889 High Similarity NPC469878
0.8889 High Similarity NPC478102
0.8734 High Similarity NPC474132
0.8621 High Similarity NPC477605
0.8571 High Similarity NPC478104
0.8571 High Similarity NPC475313
0.8519 High Similarity NPC474531
0.8415 Intermediate Similarity NPC477599
0.8395 Intermediate Similarity NPC236112
0.8354 Intermediate Similarity NPC321016
0.8354 Intermediate Similarity NPC321381
0.8354 Intermediate Similarity NPC107059
0.8313 Intermediate Similarity NPC317458
0.8272 Intermediate Similarity NPC328714
0.825 Intermediate Similarity NPC198968
0.825 Intermediate Similarity NPC155986
0.825 Intermediate Similarity NPC318495
0.8228 Intermediate Similarity NPC162742
0.8228 Intermediate Similarity NPC141071
0.8228 Intermediate Similarity NPC288035
0.8228 Intermediate Similarity NPC471723
0.8228 Intermediate Similarity NPC28657
0.8228 Intermediate Similarity NPC285893
0.8228 Intermediate Similarity NPC22105
0.8228 Intermediate Similarity NPC136188
0.8228 Intermediate Similarity NPC257347
0.8228 Intermediate Similarity NPC304309
0.8228 Intermediate Similarity NPC134847
0.8228 Intermediate Similarity NPC230301
0.8193 Intermediate Similarity NPC328351
0.8193 Intermediate Similarity NPC30166
0.8148 Intermediate Similarity NPC473943
0.8148 Intermediate Similarity NPC477522
0.8148 Intermediate Similarity NPC275910
0.8148 Intermediate Similarity NPC474216
0.8148 Intermediate Similarity NPC87604
0.8125 Intermediate Similarity NPC240604
0.8125 Intermediate Similarity NPC113733
0.8125 Intermediate Similarity NPC134330
0.8125 Intermediate Similarity NPC129165
0.8125 Intermediate Similarity NPC189883
0.8125 Intermediate Similarity NPC300324
0.8095 Intermediate Similarity NPC207013
0.8095 Intermediate Similarity NPC474634
0.8049 Intermediate Similarity NPC1319
0.8049 Intermediate Similarity NPC30986
0.8049 Intermediate Similarity NPC153987
0.8049 Intermediate Similarity NPC209430
0.8049 Intermediate Similarity NPC109546
0.8049 Intermediate Similarity NPC28862
0.8049 Intermediate Similarity NPC81306
0.8049 Intermediate Similarity NPC84694
0.8049 Intermediate Similarity NPC44083
0.8049 Intermediate Similarity NPC47982
0.8049 Intermediate Similarity NPC143182
0.8046 Intermediate Similarity NPC474668
0.8026 Intermediate Similarity NPC475172
0.8025 Intermediate Similarity NPC34019
0.8025 Intermediate Similarity NPC214570
0.8023 Intermediate Similarity NPC94462
0.8 Intermediate Similarity NPC124172
0.8 Intermediate Similarity NPC25833
0.8 Intermediate Similarity NPC185568
0.7976 Intermediate Similarity NPC470614
0.7976 Intermediate Similarity NPC1272
0.7976 Intermediate Similarity NPC101462
0.7955 Intermediate Similarity NPC105495
0.7952 Intermediate Similarity NPC322313
0.7952 Intermediate Similarity NPC234193
0.7952 Intermediate Similarity NPC164840
0.7952 Intermediate Similarity NPC13554
0.7952 Intermediate Similarity NPC241290
0.7952 Intermediate Similarity NPC209944
0.7952 Intermediate Similarity NPC26117
0.7952 Intermediate Similarity NPC236237
0.7952 Intermediate Similarity NPC22403
0.7952 Intermediate Similarity NPC102253
0.7931 Intermediate Similarity NPC477600
0.7927 Intermediate Similarity NPC285761
0.7927 Intermediate Similarity NPC167037
0.7927 Intermediate Similarity NPC244385
0.7927 Intermediate Similarity NPC18603
0.7927 Intermediate Similarity NPC307965
0.7927 Intermediate Similarity NPC6978
0.7927 Intermediate Similarity NPC138621
0.7927 Intermediate Similarity NPC76931
0.7907 Intermediate Similarity NPC478127
0.7901 Intermediate Similarity NPC477925
0.7901 Intermediate Similarity NPC202642
0.7901 Intermediate Similarity NPC237460
0.7901 Intermediate Similarity NPC73875
0.7901 Intermediate Similarity NPC46160
0.7901 Intermediate Similarity NPC470362
0.7901 Intermediate Similarity NPC274079
0.7901 Intermediate Similarity NPC96319
0.7889 Intermediate Similarity NPC478129
0.7857 Intermediate Similarity NPC7505
0.7857 Intermediate Similarity NPC209620
0.7857 Intermediate Similarity NPC474731
0.7857 Intermediate Similarity NPC470383
0.7857 Intermediate Similarity NPC47761
0.7857 Intermediate Similarity NPC23852
0.7857 Intermediate Similarity NPC264245
0.7857 Intermediate Similarity NPC474759
0.7857 Intermediate Similarity NPC82986
0.7857 Intermediate Similarity NPC474683
0.7857 Intermediate Similarity NPC474752
0.7831 Intermediate Similarity NPC273410
0.7831 Intermediate Similarity NPC80530
0.7816 Intermediate Similarity NPC6391
0.7816 Intermediate Similarity NPC474970
0.7816 Intermediate Similarity NPC261266
0.7816 Intermediate Similarity NPC24277
0.7805 Intermediate Similarity NPC477924
0.7791 Intermediate Similarity NPC209802
0.7791 Intermediate Similarity NPC205845
0.7778 Intermediate Similarity NPC322353
0.7778 Intermediate Similarity NPC121744
0.7778 Intermediate Similarity NPC66566
0.7778 Intermediate Similarity NPC118508
0.7778 Intermediate Similarity NPC477923
0.7765 Intermediate Similarity NPC50964
0.7765 Intermediate Similarity NPC7988
0.7765 Intermediate Similarity NPC470049
0.7765 Intermediate Similarity NPC5985
0.7765 Intermediate Similarity NPC248886
0.7765 Intermediate Similarity NPC49964
0.7765 Intermediate Similarity NPC189972
0.7765 Intermediate Similarity NPC201852
0.7763 Intermediate Similarity NPC477603
0.775 Intermediate Similarity NPC471799
0.775 Intermediate Similarity NPC474140
0.7727 Intermediate Similarity NPC470620
0.7711 Intermediate Similarity NPC477514
0.7711 Intermediate Similarity NPC186191
0.7711 Intermediate Similarity NPC302041
0.7711 Intermediate Similarity NPC205455
0.7711 Intermediate Similarity NPC85346
0.7711 Intermediate Similarity NPC65897
0.7701 Intermediate Similarity NPC266511
0.7701 Intermediate Similarity NPC318390
0.7692 Intermediate Similarity NPC475255
0.7683 Intermediate Similarity NPC244488
0.7683 Intermediate Similarity NPC247325
0.7674 Intermediate Similarity NPC110778
0.7674 Intermediate Similarity NPC475789
0.7654 Intermediate Similarity NPC471797
0.7654 Intermediate Similarity NPC469533
0.7654 Intermediate Similarity NPC477138
0.7654 Intermediate Similarity NPC469534
0.7654 Intermediate Similarity NPC469593
0.7654 Intermediate Similarity NPC243342
0.7647 Intermediate Similarity NPC6707
0.7647 Intermediate Similarity NPC70927
0.764 Intermediate Similarity NPC470613
0.764 Intermediate Similarity NPC475664
0.764 Intermediate Similarity NPC67872
0.764 Intermediate Similarity NPC470542
0.764 Intermediate Similarity NPC470612
0.764 Intermediate Similarity NPC133588
0.7634 Intermediate Similarity NPC475178
0.7625 Intermediate Similarity NPC473552
0.7625 Intermediate Similarity NPC324984
0.7625 Intermediate Similarity NPC242001
0.7625 Intermediate Similarity NPC477823
0.7625 Intermediate Similarity NPC477821
0.7625 Intermediate Similarity NPC323900
0.7625 Intermediate Similarity NPC477822
0.7619 Intermediate Similarity NPC472463
0.7614 Intermediate Similarity NPC152808
0.7614 Intermediate Similarity NPC293287
0.7614 Intermediate Similarity NPC269058
0.7614 Intermediate Similarity NPC71520
0.7614 Intermediate Similarity NPC125399
0.7604 Intermediate Similarity NPC470602
0.759 Intermediate Similarity NPC471798
0.7586 Intermediate Similarity NPC127606
0.7586 Intermediate Similarity NPC238992
0.7586 Intermediate Similarity NPC470077
0.7586 Intermediate Similarity NPC238485
0.7586 Intermediate Similarity NPC475798
0.7586 Intermediate Similarity NPC59453
0.7586 Intermediate Similarity NPC221758
0.7586 Intermediate Similarity NPC33913
0.7586 Intermediate Similarity NPC472265
0.7586 Intermediate Similarity NPC474047
0.7582 Intermediate Similarity NPC97404
0.7582 Intermediate Similarity NPC189520
0.7582 Intermediate Similarity NPC41554
0.7561 Intermediate Similarity NPC291503
0.7558 Intermediate Similarity NPC20853
0.7558 Intermediate Similarity NPC47763
0.7558 Intermediate Similarity NPC218616
0.7558 Intermediate Similarity NPC296701
0.7558 Intermediate Similarity NPC87489
0.7558 Intermediate Similarity NPC202389

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473534 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
0.8228 Intermediate Similarity NPD6942 Approved
0.8228 Intermediate Similarity NPD7339 Approved
0.8 Intermediate Similarity NPD3668 Phase 3
0.7952 Intermediate Similarity NPD7525 Registered
0.7901 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7586 Intermediate Similarity NPD4786 Approved
0.747 Intermediate Similarity NPD6933 Approved
0.7439 Intermediate Similarity NPD4784 Approved
0.7439 Intermediate Similarity NPD6924 Approved
0.7439 Intermediate Similarity NPD4785 Approved
0.7439 Intermediate Similarity NPD6926 Approved
0.7407 Intermediate Similarity NPD4243 Approved
0.7356 Intermediate Similarity NPD3667 Approved
0.7209 Intermediate Similarity NPD7645 Phase 2
0.7195 Intermediate Similarity NPD7150 Approved
0.7195 Intermediate Similarity NPD7152 Approved
0.7195 Intermediate Similarity NPD7151 Approved
0.7174 Intermediate Similarity NPD5328 Approved
0.716 Intermediate Similarity NPD6922 Approved
0.716 Intermediate Similarity NPD6923 Approved
0.7143 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD6399 Phase 3
0.7126 Intermediate Similarity NPD4748 Discontinued
0.7073 Intermediate Similarity NPD7143 Approved
0.7073 Intermediate Similarity NPD7144 Approved
0.7033 Intermediate Similarity NPD3618 Phase 1
0.7021 Intermediate Similarity NPD6079 Approved
0.7011 Intermediate Similarity NPD6929 Approved
0.6989 Remote Similarity NPD6051 Approved
0.6957 Remote Similarity NPD7524 Approved
0.6941 Remote Similarity NPD4190 Phase 3
0.6941 Remote Similarity NPD5275 Approved
0.6932 Remote Similarity NPD7509 Discontinued
0.6932 Remote Similarity NPD6930 Phase 2
0.6932 Remote Similarity NPD6931 Approved
0.6889 Remote Similarity NPD6695 Phase 3
0.6882 Remote Similarity NPD6672 Approved
0.6882 Remote Similarity NPD5737 Approved
0.6848 Remote Similarity NPD7334 Approved
0.6848 Remote Similarity NPD5330 Approved
0.6848 Remote Similarity NPD7521 Approved
0.6848 Remote Similarity NPD6684 Approved
0.6848 Remote Similarity NPD7146 Approved
0.6848 Remote Similarity NPD6409 Approved
0.6818 Remote Similarity NPD4195 Approved
0.6813 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6813 Remote Similarity NPD3665 Phase 1
0.6813 Remote Similarity NPD3666 Approved
0.6813 Remote Similarity NPD3133 Approved
0.6782 Remote Similarity NPD5776 Phase 2
0.6782 Remote Similarity NPD6932 Approved
0.6782 Remote Similarity NPD6925 Approved
0.6771 Remote Similarity NPD4202 Approved
0.6735 Remote Similarity NPD5222 Approved
0.6735 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6735 Remote Similarity NPD5221 Approved
0.6735 Remote Similarity NPD4697 Phase 3
0.6705 Remote Similarity NPD7145 Approved
0.6702 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6702 Remote Similarity NPD6903 Approved
0.6667 Remote Similarity NPD5173 Approved
0.6667 Remote Similarity NPD4755 Approved
0.6632 Remote Similarity NPD4753 Phase 2
0.6629 Remote Similarity NPD6683 Phase 2
0.66 Remote Similarity NPD5290 Discontinued
0.6596 Remote Similarity NPD7750 Discontinued
0.6593 Remote Similarity NPD4221 Approved
0.6593 Remote Similarity NPD4223 Phase 3
0.6559 Remote Similarity NPD5329 Approved
0.6559 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6559 Remote Similarity NPD6893 Approved
0.6556 Remote Similarity NPD7514 Phase 3
0.6552 Remote Similarity NPD8264 Approved
0.6548 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6535 Remote Similarity NPD4696 Approved
0.6535 Remote Similarity NPD5286 Approved
0.6535 Remote Similarity NPD4700 Approved
0.6535 Remote Similarity NPD5285 Approved
0.6517 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6505 Remote Similarity NPD4754 Approved
0.6495 Remote Similarity NPD7515 Phase 2
0.6489 Remote Similarity NPD5279 Phase 3
0.6489 Remote Similarity NPD6098 Approved
0.6484 Remote Similarity NPD6902 Approved
0.6471 Remote Similarity NPD4747 Approved
0.6471 Remote Similarity NPD5223 Approved
0.6465 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6458 Remote Similarity NPD6673 Approved
0.6458 Remote Similarity NPD6080 Approved
0.6458 Remote Similarity NPD6904 Approved
0.6452 Remote Similarity NPD4197 Approved
0.6436 Remote Similarity NPD7638 Approved
0.6408 Remote Similarity NPD5211 Phase 2
0.6408 Remote Similarity NPD4633 Approved
0.6408 Remote Similarity NPD5224 Approved
0.6408 Remote Similarity NPD5225 Approved
0.6408 Remote Similarity NPD5226 Approved
0.6381 Remote Similarity NPD6402 Approved
0.6381 Remote Similarity NPD5739 Approved
0.6381 Remote Similarity NPD6675 Approved
0.6381 Remote Similarity NPD4768 Approved
0.6381 Remote Similarity NPD7128 Approved
0.6381 Remote Similarity NPD4767 Approved
0.6381 Remote Similarity NPD6008 Approved
0.6374 Remote Similarity NPD7332 Phase 2
0.6373 Remote Similarity NPD7639 Approved
0.6373 Remote Similarity NPD7640 Approved
0.6364 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7900 Approved
0.6364 Remote Similarity NPD7748 Approved
0.6355 Remote Similarity NPD6373 Approved
0.6355 Remote Similarity NPD6372 Approved
0.6353 Remote Similarity NPD4137 Phase 3
0.6346 Remote Similarity NPD5175 Approved
0.6346 Remote Similarity NPD5174 Approved
0.6337 Remote Similarity NPD6084 Phase 2
0.6337 Remote Similarity NPD6083 Phase 2
0.633 Remote Similarity NPD8297 Approved
0.6327 Remote Similarity NPD8035 Phase 2
0.6327 Remote Similarity NPD7087 Discontinued
0.6327 Remote Similarity NPD8034 Phase 2
0.6316 Remote Similarity NPD5205 Approved
0.6316 Remote Similarity NPD4688 Approved
0.6316 Remote Similarity NPD4693 Phase 3
0.6316 Remote Similarity NPD4689 Approved
0.6316 Remote Similarity NPD4690 Approved
0.6316 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6316 Remote Similarity NPD4138 Approved
0.6304 Remote Similarity NPD6898 Phase 1
0.63 Remote Similarity NPD4629 Approved
0.63 Remote Similarity NPD5210 Approved
0.6286 Remote Similarity NPD5141 Approved
0.6279 Remote Similarity NPD4691 Approved
0.6262 Remote Similarity NPD4730 Approved
0.6262 Remote Similarity NPD7320 Approved
0.6262 Remote Similarity NPD6899 Approved
0.6262 Remote Similarity NPD6881 Approved
0.6262 Remote Similarity NPD4729 Approved
0.625 Remote Similarity NPD5733 Approved
0.6239 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6239 Remote Similarity NPD6650 Approved
0.6239 Remote Similarity NPD6649 Approved
0.6235 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6224 Remote Similarity NPD7136 Phase 2
0.6196 Remote Similarity NPD4695 Discontinued
0.6186 Remote Similarity NPD4723 Approved
0.6186 Remote Similarity NPD5208 Approved
0.6186 Remote Similarity NPD4722 Approved
0.6182 Remote Similarity NPD6882 Approved
0.6176 Remote Similarity NPD7902 Approved
0.617 Remote Similarity NPD4788 Approved
0.6168 Remote Similarity NPD5701 Approved
0.6168 Remote Similarity NPD5697 Approved
0.6162 Remote Similarity NPD5693 Phase 1
0.6162 Remote Similarity NPD6050 Approved
0.6154 Remote Similarity NPD3617 Approved
0.6154 Remote Similarity NPD4159 Approved
0.6147 Remote Similarity NPD4634 Approved
0.6147 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6147 Remote Similarity NPD6883 Approved
0.6147 Remote Similarity NPD7102 Approved
0.6147 Remote Similarity NPD5135 Approved
0.6147 Remote Similarity NPD5247 Approved
0.6147 Remote Similarity NPD5249 Phase 3
0.6147 Remote Similarity NPD7290 Approved
0.6147 Remote Similarity NPD5250 Approved
0.6147 Remote Similarity NPD5251 Approved
0.6147 Remote Similarity NPD5248 Approved
0.6146 Remote Similarity NPD4694 Approved
0.6146 Remote Similarity NPD5280 Approved
0.6146 Remote Similarity NPD5690 Phase 2
0.6139 Remote Similarity NPD5695 Phase 3
0.6117 Remote Similarity NPD5696 Approved
0.6111 Remote Similarity NPD6011 Approved
0.6111 Remote Similarity NPD5168 Approved
0.6111 Remote Similarity NPD5128 Approved
0.6106 Remote Similarity NPD7115 Discovery
0.6092 Remote Similarity NPD4787 Phase 1
0.6091 Remote Similarity NPD8130 Phase 1
0.6091 Remote Similarity NPD6847 Approved
0.6091 Remote Similarity NPD6869 Approved
0.6091 Remote Similarity NPD6617 Approved
0.6067 Remote Similarity NPD4687 Approved
0.6067 Remote Similarity NPD4058 Approved
0.6061 Remote Similarity NPD5692 Phase 3
0.6055 Remote Similarity NPD6012 Approved
0.6055 Remote Similarity NPD6013 Approved
0.6055 Remote Similarity NPD6014 Approved
0.604 Remote Similarity NPD6001 Approved
0.6023 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6023 Remote Similarity NPD5276 Approved
0.6023 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6019 Remote Similarity NPD6412 Phase 2
0.6 Remote Similarity NPD7516 Approved
0.6 Remote Similarity NPD7637 Suspended
0.6 Remote Similarity NPD5694 Approved
0.6 Remote Similarity NPD5169 Approved
0.6 Remote Similarity NPD5284 Approved
0.6 Remote Similarity NPD5281 Approved
0.5982 Remote Similarity NPD4632 Approved

Structure

External Identifiers

PubChem CID   44559770
ChEMBL   CHEMBL444771
ZINC  

Physicochemical Properties

Molecular Weight:  655.19
ALogP:  -1.7359
MLogP:  2.78
XLogP:  3.41
# Rotatable Bonds:  19
Polar Surface Area:  224.43
# H-Bond Aceptor:  12
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  42

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