Natural Product: NPC474132

Natural Product ID:  NPC474132
Common Name:   Halistanol Disulfate B
IUPAC Name:   [(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-hept-6-en-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Synonyms:  
Molecular Formula:   C26H44O8S2
Standard InCHIKey:  LAZSRKWQJGJJAW-AMIYGGGRSA-N
Standard InCHI:  InChI=1S/C26H44O8S2/c1-5-6-7-8-17(2)20-11-12-21-19-10-9-18-15-23(33-35(27,28)29)24(34-36(30,31)32)16-26(18,4)22(19)13-14-25(20,21)3/h5,17-24H,1,6-16H2,2-4H3,(H,27,28,29)(H,30,31,32)/t17-,18+,19+,20-,21+,22+,23+,24+,25-,26+/m1/s1
Canonical SMILES:  C=CCCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](OS(=O)(=O)O)[C@H](C2)OS(=O)(=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
NPO33079 pachastrella sp. Species Pachastrellidae Eukaryota PMID[8786367]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 2100 nM 11421731

  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 NPC474132 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
0.8875 High Similarity NPC469878
0.8861 High Similarity NPC477599
0.8734 High Similarity NPC473534
0.8493 Intermediate Similarity NPC475172
0.8434 Intermediate Similarity NPC477604
0.8354 Intermediate Similarity NPC475337
0.8333 Intermediate Similarity NPC477600
0.8219 Intermediate Similarity NPC477603
0.8214 Intermediate Similarity NPC478094
0.8205 Intermediate Similarity NPC103822
0.8193 Intermediate Similarity NPC478102
0.814 Intermediate Similarity NPC477606
0.8052 Intermediate Similarity NPC324984
0.8052 Intermediate Similarity NPC473552
0.8052 Intermediate Similarity NPC323900
0.8052 Intermediate Similarity NPC477822
0.8052 Intermediate Similarity NPC477821
0.8052 Intermediate Similarity NPC477823
0.7901 Intermediate Similarity NPC102708
0.7875 Intermediate Similarity NPC477601
0.7875 Intermediate Similarity NPC91573
0.7875 Intermediate Similarity NPC473916
0.7875 Intermediate Similarity NPC477602
0.7857 Intermediate Similarity NPC207013
0.7821 Intermediate Similarity NPC111234
0.7821 Intermediate Similarity NPC478103
0.7778 Intermediate Similarity NPC477605
0.775 Intermediate Similarity NPC212879
0.775 Intermediate Similarity NPC104387
0.775 Intermediate Similarity NPC70982
0.775 Intermediate Similarity NPC3403
0.775 Intermediate Similarity NPC185536
0.775 Intermediate Similarity NPC240235
0.775 Intermediate Similarity NPC230704
0.775 Intermediate Similarity NPC231256
0.775 Intermediate Similarity NPC178383
0.7722 Intermediate Similarity NPC195489
0.7717 Intermediate Similarity NPC477226
0.7711 Intermediate Similarity NPC236237
0.7711 Intermediate Similarity NPC102253
0.7711 Intermediate Similarity NPC322313
0.7711 Intermediate Similarity NPC13554
0.7711 Intermediate Similarity NPC236112
0.7701 Intermediate Similarity NPC475313
0.7701 Intermediate Similarity NPC478104
0.7701 Intermediate Similarity NPC474657
0.7701 Intermediate Similarity NPC186145
0.7692 Intermediate Similarity NPC45296
0.7683 Intermediate Similarity NPC301707
0.7683 Intermediate Similarity NPC138621
0.7683 Intermediate Similarity NPC285761
0.7683 Intermediate Similarity NPC244385
0.7683 Intermediate Similarity NPC167037
0.7683 Intermediate Similarity NPC6978
0.7654 Intermediate Similarity NPC86305
0.7654 Intermediate Similarity NPC278091
0.7654 Intermediate Similarity NPC237460
0.7654 Intermediate Similarity NPC134330
0.7654 Intermediate Similarity NPC78067
0.7654 Intermediate Similarity NPC14112
0.7654 Intermediate Similarity NPC129165
0.7654 Intermediate Similarity NPC93662
0.7647 Intermediate Similarity NPC216420
0.7647 Intermediate Similarity NPC141941
0.7647 Intermediate Similarity NPC85095
0.7647 Intermediate Similarity NPC211135
0.7647 Intermediate Similarity NPC193870
0.7625 Intermediate Similarity NPC25511
0.7625 Intermediate Similarity NPC62657
0.7625 Intermediate Similarity NPC478130
0.7625 Intermediate Similarity NPC196358
0.7625 Intermediate Similarity NPC5046
0.7625 Intermediate Similarity NPC254509
0.7625 Intermediate Similarity NPC472503
0.7625 Intermediate Similarity NPC49168
0.7625 Intermediate Similarity NPC192638
0.7625 Intermediate Similarity NPC308440
0.7625 Intermediate Similarity NPC145552
0.7619 Intermediate Similarity NPC474531
0.7614 Intermediate Similarity NPC475664
0.759 Intermediate Similarity NPC273410
0.759 Intermediate Similarity NPC80530
0.7579 Intermediate Similarity NPC470602
0.7564 Intermediate Similarity NPC210323
0.7561 Intermediate Similarity NPC212241
0.7561 Intermediate Similarity NPC257191
0.7561 Intermediate Similarity NPC119355
0.7561 Intermediate Similarity NPC331618
0.7561 Intermediate Similarity NPC248830
0.7561 Intermediate Similarity NPC202540
0.7558 Intermediate Similarity NPC255882
0.7558 Intermediate Similarity NPC475798
0.7558 Intermediate Similarity NPC127606
0.7531 Intermediate Similarity NPC257347
0.7531 Intermediate Similarity NPC471723
0.7531 Intermediate Similarity NPC141071
0.7531 Intermediate Similarity NPC200243
0.7529 Intermediate Similarity NPC218616
0.7529 Intermediate Similarity NPC30166
0.7529 Intermediate Similarity NPC296701
0.7528 Intermediate Similarity NPC109744
0.7528 Intermediate Similarity NPC247312
0.7528 Intermediate Similarity NPC271974
0.7527 Intermediate Similarity NPC316604
0.75 Intermediate Similarity NPC470601
0.75 Intermediate Similarity NPC71535
0.75 Intermediate Similarity NPC78545
0.7473 Intermediate Similarity NPC478129
0.747 Intermediate Similarity NPC477819
0.747 Intermediate Similarity NPC31828
0.747 Intermediate Similarity NPC42853
0.747 Intermediate Similarity NPC65897
0.747 Intermediate Similarity NPC85346
0.747 Intermediate Similarity NPC472342
0.747 Intermediate Similarity NPC477817
0.747 Intermediate Similarity NPC302041
0.7444 Intermediate Similarity NPC475751
0.7444 Intermediate Similarity NPC473956
0.7442 Intermediate Similarity NPC134481
0.7442 Intermediate Similarity NPC110778
0.7442 Intermediate Similarity NPC470558
0.7442 Intermediate Similarity NPC477818
0.7442 Intermediate Similarity NPC317458
0.7442 Intermediate Similarity NPC82623
0.7439 Intermediate Similarity NPC470362
0.7439 Intermediate Similarity NPC107059
0.7439 Intermediate Similarity NPC321381
0.7439 Intermediate Similarity NPC38141
0.7439 Intermediate Similarity NPC321016
0.7439 Intermediate Similarity NPC189883
0.7439 Intermediate Similarity NPC113733
0.7436 Intermediate Similarity NPC2648
0.7407 Intermediate Similarity NPC476736
0.7386 Intermediate Similarity NPC139724
0.7386 Intermediate Similarity NPC121981
0.7386 Intermediate Similarity NPC269058
0.7386 Intermediate Similarity NPC6605
0.7386 Intermediate Similarity NPC71520
0.7381 Intermediate Similarity NPC209430
0.7381 Intermediate Similarity NPC49599
0.7381 Intermediate Similarity NPC30986
0.7381 Intermediate Similarity NPC116119
0.7381 Intermediate Similarity NPC328714
0.7381 Intermediate Similarity NPC80297
0.7381 Intermediate Similarity NPC49627
0.7381 Intermediate Similarity NPC1319
0.7381 Intermediate Similarity NPC472742
0.7381 Intermediate Similarity NPC475727
0.7363 Intermediate Similarity NPC275671
0.7356 Intermediate Similarity NPC25833
0.7349 Intermediate Similarity NPC138502
0.7349 Intermediate Similarity NPC198968
0.7349 Intermediate Similarity NPC260301
0.7349 Intermediate Similarity NPC318495
0.7349 Intermediate Similarity NPC214570
0.7349 Intermediate Similarity NPC155986
0.7349 Intermediate Similarity NPC307336
0.7333 Intermediate Similarity NPC105495
0.7317 Intermediate Similarity NPC288035
0.7317 Intermediate Similarity NPC28657
0.7317 Intermediate Similarity NPC22105
0.7317 Intermediate Similarity NPC478105
0.7317 Intermediate Similarity NPC162742
0.7317 Intermediate Similarity NPC230301
0.7317 Intermediate Similarity NPC304309
0.7317 Intermediate Similarity NPC136188
0.7317 Intermediate Similarity NPC134847
0.7317 Intermediate Similarity NPC285893
0.7303 Intermediate Similarity NPC470620
0.7294 Intermediate Similarity NPC209944
0.7294 Intermediate Similarity NPC234193
0.7294 Intermediate Similarity NPC164840
0.7294 Intermediate Similarity NPC304194
0.7294 Intermediate Similarity NPC241290
0.7294 Intermediate Similarity NPC475679
0.7294 Intermediate Similarity NPC206735
0.7284 Intermediate Similarity NPC472506
0.7273 Intermediate Similarity NPC22133
0.7273 Intermediate Similarity NPC27243
0.7273 Intermediate Similarity NPC476737
0.7273 Intermediate Similarity NPC318390
0.7262 Intermediate Similarity NPC472501
0.7262 Intermediate Similarity NPC76931
0.7262 Intermediate Similarity NPC472500
0.7262 Intermediate Similarity NPC18603
0.7262 Intermediate Similarity NPC87604
0.7262 Intermediate Similarity NPC275910
0.7262 Intermediate Similarity NPC312328
0.7262 Intermediate Similarity NPC307965
0.7262 Intermediate Similarity NPC473943
0.7262 Intermediate Similarity NPC474216
0.7262 Intermediate Similarity NPC472499
0.7262 Intermediate Similarity NPC11908
0.7262 Intermediate Similarity NPC477522
0.7241 Intermediate Similarity NPC113978
0.7241 Intermediate Similarity NPC232023
0.7241 Intermediate Similarity NPC474634
0.7237 Intermediate Similarity NPC114891
0.7229 Intermediate Similarity NPC73875
0.7229 Intermediate Similarity NPC300324

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474132 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
0.7711 Intermediate Similarity NPD7525 Registered
0.7356 Intermediate Similarity NPD3668 Phase 3
0.7317 Intermediate Similarity NPD6942 Approved
0.7317 Intermediate Similarity NPD7339 Approved
0.7125 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7024 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.6889 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6824 Remote Similarity NPD6933 Approved
0.6786 Remote Similarity NPD6924 Approved
0.6786 Remote Similarity NPD4784 Approved
0.6786 Remote Similarity NPD6926 Approved
0.6786 Remote Similarity NPD4785 Approved
0.6782 Remote Similarity NPD7645 Phase 2
0.6778 Remote Similarity NPD4786 Approved
0.6747 Remote Similarity NPD4243 Approved
0.6747 Remote Similarity NPD7151 Approved
0.6747 Remote Similarity NPD7152 Approved
0.6747 Remote Similarity NPD7150 Approved
0.6632 Remote Similarity NPD8035 Phase 2
0.6632 Remote Similarity NPD6079 Approved
0.6632 Remote Similarity NPD8034 Phase 2
0.6627 Remote Similarity NPD7143 Approved
0.6627 Remote Similarity NPD7144 Approved
0.6627 Remote Similarity NPD4787 Phase 1
0.6596 Remote Similarity NPD5328 Approved
0.6556 Remote Similarity NPD3667 Approved
0.6548 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6548 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6506 Remote Similarity NPD6922 Approved
0.6506 Remote Similarity NPD6923 Approved
0.6484 Remote Similarity NPD4788 Approved
0.6477 Remote Similarity NPD5364 Discontinued
0.6452 Remote Similarity NPD3618 Phase 1
0.6437 Remote Similarity NPD6117 Approved
0.6404 Remote Similarity NPD6929 Approved
0.6404 Remote Similarity NPD4195 Approved
0.6395 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6392 Remote Similarity NPD6399 Phase 3
0.6383 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6383 Remote Similarity NPD7524 Approved
0.6364 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6364 Remote Similarity NPD5222 Approved
0.6364 Remote Similarity NPD6116 Phase 1
0.6364 Remote Similarity NPD6932 Approved
0.6364 Remote Similarity NPD5221 Approved
0.6333 Remote Similarity NPD6931 Approved
0.6333 Remote Similarity NPD4748 Discontinued
0.6333 Remote Similarity NPD6930 Phase 2
0.6333 Remote Similarity NPD7509 Discontinued
0.6322 Remote Similarity NPD5275 Approved
0.6322 Remote Similarity NPD4190 Phase 3
0.631 Remote Similarity NPD3699 Clinical (unspecified phase)
0.631 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6304 Remote Similarity NPD6695 Phase 3
0.63 Remote Similarity NPD5173 Approved
0.6292 Remote Similarity NPD6114 Approved
0.6292 Remote Similarity NPD6697 Approved
0.6292 Remote Similarity NPD6115 Approved
0.6292 Remote Similarity NPD7145 Approved
0.6292 Remote Similarity NPD6118 Approved
0.625 Remote Similarity NPD6051 Approved
0.6238 Remote Similarity NPD7638 Approved
0.6238 Remote Similarity NPD5290 Discontinued
0.6237 Remote Similarity NPD3665 Phase 1
0.6237 Remote Similarity NPD3133 Approved
0.6237 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6237 Remote Similarity NPD3666 Approved
0.6224 Remote Similarity NPD4202 Approved
0.62 Remote Similarity NPD4697 Phase 3
0.619 Remote Similarity NPD5360 Phase 3
0.619 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6186 Remote Similarity NPD6701 Clinical (unspecified phase)
0.6186 Remote Similarity NPD6700 Approved
0.618 Remote Similarity NPD6925 Approved
0.618 Remote Similarity NPD5776 Phase 2
0.6176 Remote Similarity NPD5285 Approved
0.6176 Remote Similarity NPD7640 Approved
0.6176 Remote Similarity NPD4696 Approved
0.6176 Remote Similarity NPD5286 Approved
0.6176 Remote Similarity NPD7639 Approved
0.6154 Remote Similarity NPD7514 Phase 3
0.6146 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6146 Remote Similarity NPD5737 Approved
0.6146 Remote Similarity NPD6672 Approved
0.6139 Remote Similarity NPD4755 Approved
0.6122 Remote Similarity NPD6702 Approved
0.6122 Remote Similarity NPD7515 Phase 2
0.6122 Remote Similarity NPD6703 Approved
0.6117 Remote Similarity NPD5223 Approved
0.6111 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6105 Remote Similarity NPD7146 Approved
0.6105 Remote Similarity NPD7521 Approved
0.6105 Remote Similarity NPD6409 Approved
0.6105 Remote Similarity NPD6684 Approved
0.6105 Remote Similarity NPD7334 Approved
0.6105 Remote Similarity NPD5330 Approved
0.6087 Remote Similarity NPD6902 Approved
0.6082 Remote Similarity NPD4753 Phase 2
0.6058 Remote Similarity NPD5211 Phase 2
0.6058 Remote Similarity NPD5225 Approved
0.6058 Remote Similarity NPD5226 Approved
0.6058 Remote Similarity NPD4633 Approved
0.6058 Remote Similarity NPD5224 Approved
0.6047 Remote Similarity NPD4245 Approved
0.6047 Remote Similarity NPD4789 Approved
0.6047 Remote Similarity NPD4244 Approved
0.6044 Remote Similarity NPD6683 Phase 2
0.6042 Remote Similarity NPD7750 Discontinued
0.6022 Remote Similarity NPD4221 Approved
0.6022 Remote Similarity NPD4223 Phase 3
0.6019 Remote Similarity NPD4700 Approved
0.6 Remote Similarity NPD4754 Approved
0.6 Remote Similarity NPD5175 Approved
0.6 Remote Similarity NPD6893 Approved
0.6 Remote Similarity NPD5174 Approved
0.6 Remote Similarity NPD5329 Approved
0.6 Remote Similarity NPD8297 Approved
0.6 Remote Similarity NPD7748 Approved
0.5979 Remote Similarity NPD6903 Approved
0.5978 Remote Similarity NPD7332 Phase 2
0.5978 Remote Similarity NPD6928 Phase 2
0.5955 Remote Similarity NPD3703 Phase 2
0.5955 Remote Similarity NPD8264 Approved
0.5943 Remote Similarity NPD5141 Approved
0.5941 Remote Similarity NPD5210 Approved
0.5941 Remote Similarity NPD4629 Approved
0.5938 Remote Similarity NPD5279 Phase 3
0.593 Remote Similarity NPD3698 Phase 2
0.5926 Remote Similarity NPD6881 Approved
0.5926 Remote Similarity NPD4730 Approved
0.5926 Remote Similarity NPD4729 Approved
0.5926 Remote Similarity NPD6899 Approved
0.5909 Remote Similarity NPD6650 Approved
0.5909 Remote Similarity NPD6649 Approved
0.5895 Remote Similarity NPD4197 Approved
0.5888 Remote Similarity NPD7128 Approved
0.5888 Remote Similarity NPD6675 Approved
0.5888 Remote Similarity NPD5739 Approved
0.5888 Remote Similarity NPD4767 Approved
0.5888 Remote Similarity NPD4768 Approved
0.5888 Remote Similarity NPD6402 Approved
0.5872 Remote Similarity NPD6372 Approved
0.5872 Remote Similarity NPD6373 Approved
0.5859 Remote Similarity NPD7136 Phase 2
0.5856 Remote Similarity NPD6882 Approved
0.5842 Remote Similarity NPD7900 Approved
0.5842 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5833 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5833 Remote Similarity NPD5697 Approved
0.5826 Remote Similarity NPD7516 Approved
0.5825 Remote Similarity NPD7920 Phase 3
0.5825 Remote Similarity NPD6084 Phase 2
0.5825 Remote Similarity NPD6083 Phase 2
0.5825 Remote Similarity NPD7902 Approved
0.5825 Remote Similarity NPD7919 Phase 3
0.5818 Remote Similarity NPD5251 Approved
0.5818 Remote Similarity NPD5134 Clinical (unspecified phase)
0.5818 Remote Similarity NPD7102 Approved
0.5818 Remote Similarity NPD5250 Approved
0.5818 Remote Similarity NPD5249 Phase 3
0.5818 Remote Similarity NPD4634 Approved
0.5818 Remote Similarity NPD5135 Approved
0.5818 Remote Similarity NPD5248 Approved
0.5818 Remote Similarity NPD5247 Approved
0.5818 Remote Similarity NPD7290 Approved
0.5818 Remote Similarity NPD6883 Approved
0.58 Remote Similarity NPD7087 Discontinued
0.5795 Remote Similarity NPD4758 Discontinued
0.5795 Remote Similarity NPD5777 Approved
0.5795 Remote Similarity NPD6081 Approved
0.5784 Remote Similarity NPD6356 Clinical (unspecified phase)
0.578 Remote Similarity NPD6011 Approved
0.578 Remote Similarity NPD5168 Approved
0.578 Remote Similarity NPD7320 Approved
0.5773 Remote Similarity NPD4689 Approved
0.5773 Remote Similarity NPD6098 Approved
0.5773 Remote Similarity NPD5205 Approved
0.5773 Remote Similarity NPD4693 Phase 3
0.5773 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5773 Remote Similarity NPD4690 Approved
0.5773 Remote Similarity NPD4138 Approved
0.5773 Remote Similarity NPD4688 Approved
0.5773 Remote Similarity NPD5690 Phase 2
0.5769 Remote Similarity NPD8088 Phase 1
0.5766 Remote Similarity NPD6847 Approved
0.5766 Remote Similarity NPD6869 Approved
0.5766 Remote Similarity NPD6617 Approved
0.5766 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5766 Remote Similarity NPD8130 Phase 1
0.5761 Remote Similarity NPD3671 Phase 1
0.5758 Remote Similarity NPD6904 Approved
0.5758 Remote Similarity NPD6080 Approved
0.5758 Remote Similarity NPD6673 Approved
0.5745 Remote Similarity NPD6898 Phase 1
0.5743 Remote Similarity NPD8171 Discontinued
0.5739 Remote Similarity NPD7327 Approved
0.5739 Remote Similarity NPD7328 Approved
0.5727 Remote Similarity NPD6014 Approved
0.5727 Remote Similarity NPD6013 Approved
0.5727 Remote Similarity NPD6012 Approved

Structure

External Identifiers

PubChem CID   177306
ChEMBL   CHEMBL462739
ZINC  

Physicochemical Properties

Molecular Weight:  548.25
ALogP:  1.4328
MLogP:  3.22
XLogP:  7.074
# Rotatable Bonds:  14
Polar Surface Area:  143.96
# H-Bond Aceptor:  8
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  36

Download Data

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