Natural Product: NPC475337

Natural Product ID:  NPC475337
Common Name:   Cholest-5-Ene-3Alpha,21-Diyl Sulfate
IUPAC Name:   disodium;[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
Synonyms:  
Molecular Formula:   C27H46O8S2.2Na
Standard InCHIKey:  OVGSYXHJJJECQY-OMCPUWTHSA-L
Standard InCHI:  InChI=1S/C27H46O8S2.2Na/c1-18(2)6-5-7-19(17-34-36(28,29)30)23-10-11-24-22-9-8-20-16-21(35-37(31,32)33)12-14-26(20,3)25(22)13-15-27(23,24)4;;/h8,18-19,21-25H,5-7,9-17H2,1-4H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/t19-,21+,22-,23+,24-,25-,26-,27+;;/m0../s1
Canonical SMILES:  CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)OS(=O)(=O)[O-])COS(=O)(=O)[O-])C.[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 = 31000 nM 25798528

  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 NPC475337 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 NPC473534
0.9 High Similarity NPC477604
0.8987 High Similarity NPC478102
0.8889 High Similarity NPC475313
0.8765 High Similarity NPC478094
0.8684 High Similarity NPC321381
0.8684 High Similarity NPC321016
0.8684 High Similarity NPC107059
0.8675 High Similarity NPC477606
0.8659 High Similarity NPC478104
0.8571 High Similarity NPC318495
0.8571 High Similarity NPC198968
0.8571 High Similarity NPC155986
0.8553 High Similarity NPC28657
0.8553 High Similarity NPC285893
0.8553 High Similarity NPC304309
0.8553 High Similarity NPC136188
0.8553 High Similarity NPC134847
0.8553 High Similarity NPC22105
0.8553 High Similarity NPC162742
0.8553 High Similarity NPC230301
0.8553 High Similarity NPC288035
0.8519 High Similarity NPC469878
0.85 High Similarity NPC328351
0.8462 Intermediate Similarity NPC87604
0.8462 Intermediate Similarity NPC474216
0.8462 Intermediate Similarity NPC473943
0.8462 Intermediate Similarity NPC477522
0.8442 Intermediate Similarity NPC240604
0.8442 Intermediate Similarity NPC300324
0.8442 Intermediate Similarity NPC113733
0.8354 Intermediate Similarity NPC47982
0.8354 Intermediate Similarity NPC153987
0.8354 Intermediate Similarity NPC328714
0.8354 Intermediate Similarity NPC44083
0.8354 Intermediate Similarity NPC143182
0.8354 Intermediate Similarity NPC28862
0.8354 Intermediate Similarity NPC81306
0.8354 Intermediate Similarity NPC474132
0.8354 Intermediate Similarity NPC109546
0.8354 Intermediate Similarity NPC84694
0.8333 Intermediate Similarity NPC34019
0.8312 Intermediate Similarity NPC141071
0.8312 Intermediate Similarity NPC257347
0.8312 Intermediate Similarity NPC471723
0.8293 Intermediate Similarity NPC25833
0.8276 Intermediate Similarity NPC477605
0.8272 Intermediate Similarity NPC101462
0.8272 Intermediate Similarity NPC1272
0.8272 Intermediate Similarity NPC470614
0.825 Intermediate Similarity NPC164840
0.825 Intermediate Similarity NPC241290
0.825 Intermediate Similarity NPC234193
0.825 Intermediate Similarity NPC26117
0.825 Intermediate Similarity NPC209944
0.8228 Intermediate Similarity NPC18603
0.8228 Intermediate Similarity NPC307965
0.8228 Intermediate Similarity NPC275910
0.8228 Intermediate Similarity NPC76931
0.8205 Intermediate Similarity NPC96319
0.8205 Intermediate Similarity NPC189883
0.8205 Intermediate Similarity NPC129165
0.8205 Intermediate Similarity NPC134330
0.8171 Intermediate Similarity NPC474634
0.8148 Intermediate Similarity NPC470383
0.8148 Intermediate Similarity NPC82986
0.8148 Intermediate Similarity NPC474759
0.8148 Intermediate Similarity NPC474683
0.8148 Intermediate Similarity NPC264245
0.8148 Intermediate Similarity NPC474731
0.8148 Intermediate Similarity NPC47761
0.8148 Intermediate Similarity NPC474531
0.8148 Intermediate Similarity NPC7505
0.8148 Intermediate Similarity NPC474752
0.8148 Intermediate Similarity NPC209620
0.8148 Intermediate Similarity NPC23852
0.8125 Intermediate Similarity NPC209430
0.8125 Intermediate Similarity NPC30986
0.8125 Intermediate Similarity NPC1319
0.8101 Intermediate Similarity NPC214570
0.8072 Intermediate Similarity NPC185568
0.8072 Intermediate Similarity NPC205845
0.8072 Intermediate Similarity NPC124172
0.8052 Intermediate Similarity NPC471799
0.8052 Intermediate Similarity NPC474140
0.8049 Intermediate Similarity NPC189972
0.8049 Intermediate Similarity NPC49964
0.8049 Intermediate Similarity NPC50964
0.8049 Intermediate Similarity NPC477599
0.8049 Intermediate Similarity NPC30166
0.8049 Intermediate Similarity NPC5985
0.8025 Intermediate Similarity NPC236237
0.8025 Intermediate Similarity NPC102253
0.8025 Intermediate Similarity NPC236112
0.8025 Intermediate Similarity NPC322313
0.8 Intermediate Similarity NPC477514
0.8 Intermediate Similarity NPC6978
0.8 Intermediate Similarity NPC285761
0.8 Intermediate Similarity NPC138621
0.8 Intermediate Similarity NPC244385
0.8 Intermediate Similarity NPC167037
0.7976 Intermediate Similarity NPC478127
0.7976 Intermediate Similarity NPC266511
0.7975 Intermediate Similarity NPC470362
0.7975 Intermediate Similarity NPC202642
0.7975 Intermediate Similarity NPC73875
0.7975 Intermediate Similarity NPC46160
0.7975 Intermediate Similarity NPC244488
0.7975 Intermediate Similarity NPC247325
0.7975 Intermediate Similarity NPC237460
0.7955 Intermediate Similarity NPC478129
0.7952 Intermediate Similarity NPC475789
0.7952 Intermediate Similarity NPC317458
0.7949 Intermediate Similarity NPC471797
0.7907 Intermediate Similarity NPC470612
0.7907 Intermediate Similarity NPC470613
0.7901 Intermediate Similarity NPC273410
0.7901 Intermediate Similarity NPC80530
0.7882 Intermediate Similarity NPC6391
0.7882 Intermediate Similarity NPC261266
0.7882 Intermediate Similarity NPC152808
0.7882 Intermediate Similarity NPC474970
0.7882 Intermediate Similarity NPC293287
0.7882 Intermediate Similarity NPC24277
0.7857 Intermediate Similarity NPC209802
0.7857 Intermediate Similarity NPC472265
0.7857 Intermediate Similarity NPC221758
0.7857 Intermediate Similarity NPC33913
0.7857 Intermediate Similarity NPC59453
0.7848 Intermediate Similarity NPC322353
0.7848 Intermediate Similarity NPC121744
0.7848 Intermediate Similarity NPC118508
0.7838 Intermediate Similarity NPC477603
0.7831 Intermediate Similarity NPC470049
0.7831 Intermediate Similarity NPC201852
0.7831 Intermediate Similarity NPC248886
0.7805 Intermediate Similarity NPC13554
0.7792 Intermediate Similarity NPC475728
0.7791 Intermediate Similarity NPC149224
0.7778 Intermediate Similarity NPC65897
0.7778 Intermediate Similarity NPC85346
0.7778 Intermediate Similarity NPC186191
0.7778 Intermediate Similarity NPC302041
0.7778 Intermediate Similarity NPC205455
0.7765 Intermediate Similarity NPC474349
0.7765 Intermediate Similarity NPC474189
0.7765 Intermediate Similarity NPC157257
0.7765 Intermediate Similarity NPC318390
0.7765 Intermediate Similarity NPC274448
0.7763 Intermediate Similarity NPC208999
0.7763 Intermediate Similarity NPC160209
0.7753 Intermediate Similarity NPC475255
0.775 Intermediate Similarity NPC477925
0.775 Intermediate Similarity NPC274079
0.7738 Intermediate Similarity NPC110778
0.7738 Intermediate Similarity NPC207013
0.7722 Intermediate Similarity NPC469533
0.7722 Intermediate Similarity NPC477138
0.7722 Intermediate Similarity NPC469534
0.7722 Intermediate Similarity NPC27395
0.7722 Intermediate Similarity NPC469593
0.7722 Intermediate Similarity NPC243342
0.7722 Intermediate Similarity NPC329090
0.7701 Intermediate Similarity NPC470542
0.7701 Intermediate Similarity NPC474668
0.7692 Intermediate Similarity NPC242001
0.7683 Intermediate Similarity NPC472463
0.7674 Intermediate Similarity NPC31564
0.7674 Intermediate Similarity NPC474778
0.7674 Intermediate Similarity NPC264127
0.7674 Intermediate Similarity NPC474732
0.7674 Intermediate Similarity NPC155011
0.7674 Intermediate Similarity NPC474733
0.7674 Intermediate Similarity NPC94462
0.7674 Intermediate Similarity NPC51014
0.7674 Intermediate Similarity NPC145879
0.7654 Intermediate Similarity NPC471798
0.7654 Intermediate Similarity NPC477924
0.7647 Intermediate Similarity NPC474047
0.7647 Intermediate Similarity NPC238485
0.7647 Intermediate Similarity NPC470077
0.7647 Intermediate Similarity NPC475798
0.7647 Intermediate Similarity NPC127606
0.7632 Intermediate Similarity NPC475172
0.7625 Intermediate Similarity NPC66566
0.7625 Intermediate Similarity NPC319090
0.7625 Intermediate Similarity NPC291503
0.7625 Intermediate Similarity NPC477923
0.7625 Intermediate Similarity NPC328104
0.7625 Intermediate Similarity NPC471468
0.7619 Intermediate Similarity NPC20853
0.7619 Intermediate Similarity NPC218616
0.7619 Intermediate Similarity NPC202389
0.7619 Intermediate Similarity NPC296701
0.7619 Intermediate Similarity NPC151519
0.7619 Intermediate Similarity NPC87489
0.7614 Intermediate Similarity NPC105495
0.7614 Intermediate Similarity NPC1015
0.7614 Intermediate Similarity NPC32830
0.7614 Intermediate Similarity NPC31985

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475337 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
0.8553 High Similarity NPD7339 Approved
0.8553 High Similarity NPD6942 Approved
0.8293 Intermediate Similarity NPD3668 Phase 3
0.8205 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.8025 Intermediate Similarity NPD7525 Registered
0.7857 Intermediate Similarity NPD4786 Approved
0.7722 Intermediate Similarity NPD4784 Approved
0.7722 Intermediate Similarity NPD4785 Approved
0.7722 Intermediate Similarity NPD6924 Approved
0.7722 Intermediate Similarity NPD6926 Approved
0.7692 Intermediate Similarity NPD4243 Approved
0.7619 Intermediate Similarity NPD3667 Approved
0.7531 Intermediate Similarity NPD6933 Approved
0.7468 Intermediate Similarity NPD7151 Approved
0.7468 Intermediate Similarity NPD7150 Approved
0.7468 Intermediate Similarity NPD7152 Approved
0.7436 Intermediate Similarity NPD6923 Approved
0.7436 Intermediate Similarity NPD6922 Approved
0.7386 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7363 Intermediate Similarity NPD6399 Phase 3
0.7342 Intermediate Similarity NPD7143 Approved
0.7342 Intermediate Similarity NPD7144 Approved
0.7262 Intermediate Similarity NPD6929 Approved
0.7262 Intermediate Similarity NPD7645 Phase 2
0.7222 Intermediate Similarity NPD6051 Approved
0.7222 Intermediate Similarity NPD5328 Approved
0.7195 Intermediate Similarity NPD4190 Phase 3
0.7195 Intermediate Similarity NPD5275 Approved
0.7176 Intermediate Similarity NPD4748 Discontinued
0.7176 Intermediate Similarity NPD6930 Phase 2
0.7176 Intermediate Similarity NPD6931 Approved
0.7126 Intermediate Similarity NPD6695 Phase 3
0.7111 Intermediate Similarity NPD5737 Approved
0.7111 Intermediate Similarity NPD6672 Approved
0.7079 Intermediate Similarity NPD6409 Approved
0.7079 Intermediate Similarity NPD7334 Approved
0.7079 Intermediate Similarity NPD3618 Phase 1
0.7079 Intermediate Similarity NPD6684 Approved
0.7079 Intermediate Similarity NPD5330 Approved
0.7079 Intermediate Similarity NPD7521 Approved
0.7079 Intermediate Similarity NPD7146 Approved
0.7065 Intermediate Similarity NPD6079 Approved
0.7059 Intermediate Similarity NPD4195 Approved
0.7045 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD3666 Approved
0.7045 Intermediate Similarity NPD3133 Approved
0.7045 Intermediate Similarity NPD3665 Phase 1
0.7024 Intermediate Similarity NPD5776 Phase 2
0.7024 Intermediate Similarity NPD6932 Approved
0.7024 Intermediate Similarity NPD6925 Approved
0.6977 Remote Similarity NPD7509 Discontinued
0.6941 Remote Similarity NPD7145 Approved
0.6923 Remote Similarity NPD6903 Approved
0.6923 Remote Similarity NPD7513 Clinical (unspecified phase)
0.686 Remote Similarity NPD6683 Phase 2
0.6848 Remote Similarity NPD4753 Phase 2
0.6818 Remote Similarity NPD4221 Approved
0.6818 Remote Similarity NPD4223 Phase 3
0.6813 Remote Similarity NPD7524 Approved
0.6813 Remote Similarity NPD7750 Discontinued
0.6809 Remote Similarity NPD4202 Approved
0.6782 Remote Similarity NPD7514 Phase 3
0.6778 Remote Similarity NPD5329 Approved
0.6778 Remote Similarity NPD6893 Approved
0.6771 Remote Similarity NPD4697 Phase 3
0.6771 Remote Similarity NPD5221 Approved
0.6771 Remote Similarity NPD5222 Approved
0.6771 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6744 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6707 Remote Similarity NPD4747 Approved
0.6705 Remote Similarity NPD6902 Approved
0.6703 Remote Similarity NPD6098 Approved
0.6703 Remote Similarity NPD5279 Phase 3
0.6701 Remote Similarity NPD4755 Approved
0.6701 Remote Similarity NPD5173 Approved
0.6667 Remote Similarity NPD4197 Approved
0.6667 Remote Similarity NPD6080 Approved
0.6667 Remote Similarity NPD6904 Approved
0.6667 Remote Similarity NPD6673 Approved
0.6633 Remote Similarity NPD5290 Discontinued
0.6593 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6591 Remote Similarity NPD7332 Phase 2
0.6588 Remote Similarity NPD8264 Approved
0.6585 Remote Similarity NPD4137 Phase 3
0.6566 Remote Similarity NPD5286 Approved
0.6566 Remote Similarity NPD4696 Approved
0.6566 Remote Similarity NPD5285 Approved
0.6566 Remote Similarity NPD4700 Approved
0.6535 Remote Similarity NPD4754 Approved
0.6531 Remote Similarity NPD6083 Phase 2
0.6531 Remote Similarity NPD6084 Phase 2
0.6526 Remote Similarity NPD7515 Phase 2
0.6526 Remote Similarity NPD7087 Discontinued
0.6522 Remote Similarity NPD4693 Phase 3
0.6522 Remote Similarity NPD4138 Approved
0.6522 Remote Similarity NPD4689 Approved
0.6522 Remote Similarity NPD4688 Approved
0.6522 Remote Similarity NPD4690 Approved
0.6522 Remote Similarity NPD5205 Approved
0.6517 Remote Similarity NPD6898 Phase 1
0.6506 Remote Similarity NPD4691 Approved
0.65 Remote Similarity NPD5223 Approved
0.6495 Remote Similarity NPD5210 Approved
0.6495 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6495 Remote Similarity NPD4629 Approved
0.6471 Remote Similarity NPD5733 Approved
0.6465 Remote Similarity NPD7638 Approved
0.6463 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6436 Remote Similarity NPD5224 Approved
0.6436 Remote Similarity NPD5226 Approved
0.6436 Remote Similarity NPD4633 Approved
0.6436 Remote Similarity NPD5225 Approved
0.6436 Remote Similarity NPD5211 Phase 2
0.6421 Remote Similarity NPD7136 Phase 2
0.6408 Remote Similarity NPD6402 Approved
0.6408 Remote Similarity NPD4768 Approved
0.6408 Remote Similarity NPD7128 Approved
0.6408 Remote Similarity NPD4767 Approved
0.6408 Remote Similarity NPD5739 Approved
0.6408 Remote Similarity NPD6675 Approved
0.6408 Remote Similarity NPD6008 Approved
0.6404 Remote Similarity NPD4695 Discontinued
0.64 Remote Similarity NPD7640 Approved
0.64 Remote Similarity NPD7639 Approved
0.6392 Remote Similarity NPD7748 Approved
0.6392 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6392 Remote Similarity NPD7900 Approved
0.6386 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6383 Remote Similarity NPD5208 Approved
0.6383 Remote Similarity NPD4722 Approved
0.6383 Remote Similarity NPD4723 Approved
0.6381 Remote Similarity NPD6373 Approved
0.6381 Remote Similarity NPD6372 Approved
0.6374 Remote Similarity NPD4788 Approved
0.6373 Remote Similarity NPD5175 Approved
0.6373 Remote Similarity NPD5174 Approved
0.6364 Remote Similarity NPD3617 Approved
0.6354 Remote Similarity NPD6050 Approved
0.6354 Remote Similarity NPD5693 Phase 1
0.6354 Remote Similarity NPD8034 Phase 2
0.6354 Remote Similarity NPD8035 Phase 2
0.6344 Remote Similarity NPD5280 Approved
0.6344 Remote Similarity NPD4694 Approved
0.6344 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6344 Remote Similarity NPD5690 Phase 2
0.6327 Remote Similarity NPD5695 Phase 3
0.6311 Remote Similarity NPD5141 Approved
0.63 Remote Similarity NPD5696 Approved
0.6286 Remote Similarity NPD6881 Approved
0.6286 Remote Similarity NPD7320 Approved
0.6286 Remote Similarity NPD6899 Approved
0.6286 Remote Similarity NPD4729 Approved
0.6286 Remote Similarity NPD4730 Approved
0.6279 Remote Similarity NPD4058 Approved
0.6279 Remote Similarity NPD4687 Approved
0.6262 Remote Similarity NPD6650 Approved
0.6262 Remote Similarity NPD6649 Approved
0.6262 Remote Similarity NPD6401 Clinical (unspecified phase)
0.625 Remote Similarity NPD5692 Phase 3
0.6235 Remote Similarity NPD5276 Approved
0.6204 Remote Similarity NPD6882 Approved
0.6204 Remote Similarity NPD8297 Approved
0.62 Remote Similarity NPD7902 Approved
0.619 Remote Similarity NPD5701 Approved
0.619 Remote Similarity NPD5697 Approved
0.6186 Remote Similarity NPD5281 Approved
0.6186 Remote Similarity NPD5694 Approved
0.6186 Remote Similarity NPD7637 Suspended
0.6186 Remote Similarity NPD5284 Approved
0.6168 Remote Similarity NPD5250 Approved
0.6168 Remote Similarity NPD5249 Phase 3
0.6168 Remote Similarity NPD7290 Approved
0.6168 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6168 Remote Similarity NPD5248 Approved
0.6168 Remote Similarity NPD5135 Approved
0.6168 Remote Similarity NPD5247 Approved
0.6168 Remote Similarity NPD7102 Approved
0.6168 Remote Similarity NPD5251 Approved
0.6168 Remote Similarity NPD6883 Approved
0.6154 Remote Similarity NPD4692 Approved
0.6154 Remote Similarity NPD4139 Approved
0.6132 Remote Similarity NPD6011 Approved
0.6132 Remote Similarity NPD5128 Approved
0.6132 Remote Similarity NPD5168 Approved
0.6118 Remote Similarity NPD4787 Phase 1
0.6118 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6118 Remote Similarity NPD6939 Phase 2
0.6111 Remote Similarity NPD6847 Approved
0.6111 Remote Similarity NPD6869 Approved
0.6111 Remote Similarity NPD6617 Approved
0.6111 Remote Similarity NPD8130 Phase 1
0.6087 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6082 Remote Similarity NPD5207 Approved
0.6075 Remote Similarity NPD6013 Approved
0.6075 Remote Similarity NPD6014 Approved
0.6075 Remote Similarity NPD6012 Approved
0.6061 Remote Similarity NPD5707 Approved
0.6061 Remote Similarity NPD6001 Approved
0.6058 Remote Similarity NPD6052 Approved
0.6047 Remote Similarity NPD4809 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   14238128
ChEMBL   CHEMBL503723
ZINC  

Physicochemical Properties

Molecular Weight:  560.25
ALogP:  -0.7866
MLogP:  3.33
XLogP:  5.948
# Rotatable Bonds:  16
Polar Surface Area:  149.62
# H-Bond Aceptor:  8
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  37

Download Data

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