Natural Product: NPC476671

Natural Product ID:  NPC476671
Common Name:   n.a.
IUPAC Name:   [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,4S)-2,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
Synonyms:  
Molecular Formula:   C61H102O32S.Na
Standard InCHIKey:  TYTSANCOUOQNHJ-PZUBLVSCSA-M
Standard InCHI:  InChI=1S/C61H102O32S.Na/c1-22(2)15-26(64)18-61(8,77)36-10-9-29-28-17-32(31-16-27(93-94(78,79)80)11-13-59(31,6)30(28)12-14-60(29,36)7)85-55-47(75)50(39(67)24(4)83-55)90-57-51(91-53-46(74)43(71)37(65)23(3)82-53)42(70)35(21-81-57)88-58-52(44(72)40(68)33(19-62)87-58)92-56-48(76)49(38(66)25(5)84-56)89-54-45(73)41(69)34(20-63)86-54;/h12,22-29,31-58,62-77H,9-11,13-21H2,1-8H3,(H,78,79,80);/q;+1/p-1/t23-,24-,25-,26+,27+,28+,29+,31-,32+,33-,34+,35-,36+,37-,38+,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+;/m1./s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2[C@H](O)[C@@H](C)O[C@H]([C@@H]2O)O[C@H]2C[C@@H]3C(=CC[C@]4([C@H]3CC[C@@H]4[C@](C[C@H](CC(C)C)O)(O)C)C)[C@@]3([C@@H]2C[C@H](CC3)OS(=O)(=O)[O-])C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O.[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
NPO33624 Astropecten monacanthus Species Astropectinidae Eukaryota Cat Ba, Haiphong, Vietnam 2012-JUN PMID[24047259]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 50000 nM 24047259

  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 NPC476671 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
0.9429 High Similarity NPC302057
0.9352 High Similarity NPC477810
0.9333 High Similarity NPC220427
0.9333 High Similarity NPC159005
0.9333 High Similarity NPC6931
0.9279 High Similarity NPC476670
0.9238 High Similarity NPC190395
0.9238 High Similarity NPC63368
0.9238 High Similarity NPC208650
0.9238 High Similarity NPC14946
0.9196 High Similarity NPC476672
0.9174 High Similarity NPC32707
0.9174 High Similarity NPC167183
0.9167 High Similarity NPC263359
0.9167 High Similarity NPC31896
0.9167 High Similarity NPC32361
0.9167 High Similarity NPC210569
0.9167 High Similarity NPC244431
0.9159 High Similarity NPC477811
0.9159 High Similarity NPC269297
0.9159 High Similarity NPC23808
0.9159 High Similarity NPC222202
0.9159 High Similarity NPC224314
0.9159 High Similarity NPC87998
0.9151 High Similarity NPC180183
0.9151 High Similarity NPC246124
0.9143 High Similarity NPC269627
0.9143 High Similarity NPC69737
0.9143 High Similarity NPC309448
0.9143 High Similarity NPC194842
0.9143 High Similarity NPC160816
0.9143 High Similarity NPC152584
0.9143 High Similarity NPC208477
0.9143 High Similarity NPC127801
0.9143 High Similarity NPC208594
0.9123 High Similarity NPC476674
0.9099 High Similarity NPC476691
0.9099 High Similarity NPC476692
0.9083 High Similarity NPC79900
0.9074 High Similarity NPC13193
0.9074 High Similarity NPC475247
0.9074 High Similarity NPC294129
0.9074 High Similarity NPC477032
0.9074 High Similarity NPC197231
0.9074 High Similarity NPC477028
0.9074 High Similarity NPC124677
0.9074 High Similarity NPC476547
0.9065 High Similarity NPC249265
0.9065 High Similarity NPC309278
0.9065 High Similarity NPC150372
0.9065 High Similarity NPC244086
0.9065 High Similarity NPC470433
0.9065 High Similarity NPC208383
0.9065 High Similarity NPC475333
0.9065 High Similarity NPC171073
0.9065 High Similarity NPC46190
0.9065 High Similarity NPC232054
0.9065 High Similarity NPC6806
0.9065 High Similarity NPC477809
0.9065 High Similarity NPC475550
0.9065 High Similarity NPC22779
0.9065 High Similarity NPC102016
0.9065 High Similarity NPC248746
0.9065 High Similarity NPC224098
0.9065 High Similarity NPC218571
0.9065 High Similarity NPC73243
0.9065 High Similarity NPC84956
0.9065 High Similarity NPC300557
0.9065 High Similarity NPC95051
0.9065 High Similarity NPC194207
0.9057 High Similarity NPC181467
0.9048 High Similarity NPC470885
0.9048 High Similarity NPC221562
0.9048 High Similarity NPC187400
0.9009 High Similarity NPC20979
0.8991 High Similarity NPC19888
0.8972 High Similarity NPC98696
0.8952 High Similarity NPC31907
0.8952 High Similarity NPC472252
0.8952 High Similarity NPC157659
0.8952 High Similarity NPC286969
0.8952 High Similarity NPC189852
0.8952 High Similarity NPC155010
0.8952 High Similarity NPC473020
0.8952 High Similarity NPC16520
0.8952 High Similarity NPC213190
0.8952 High Similarity NPC114874
0.8952 High Similarity NPC120123
0.8952 High Similarity NPC8039
0.8952 High Similarity NPC131479
0.8952 High Similarity NPC211879
0.8952 High Similarity NPC245280
0.8919 High Similarity NPC477030
0.8919 High Similarity NPC477029
0.8909 High Similarity NPC476693
0.8889 High Similarity NPC250089
0.8889 High Similarity NPC70204
0.8889 High Similarity NPC477026
0.8889 High Similarity NPC475670
0.8889 High Similarity NPC40440
0.8889 High Similarity NPC42482
0.8889 High Similarity NPC477027
0.8889 High Similarity NPC14630
0.8889 High Similarity NPC306131
0.8889 High Similarity NPC157530
0.8889 High Similarity NPC476835
0.8879 High Similarity NPC305423
0.8879 High Similarity NPC230507
0.8879 High Similarity NPC283829
0.8879 High Similarity NPC113044
0.8879 High Similarity NPC470432
0.8879 High Similarity NPC161676
0.8879 High Similarity NPC14704
0.8879 High Similarity NPC94272
0.8868 High Similarity NPC165033
0.8868 High Similarity NPC273879
0.886 High Similarity NPC476675
0.8857 High Similarity NPC312553
0.8857 High Similarity NPC288694
0.8857 High Similarity NPC159036
0.8839 High Similarity NPC477807
0.8829 High Similarity NPC11548
0.8829 High Similarity NPC477808
0.8829 High Similarity NPC208832
0.8818 High Similarity NPC254255
0.8818 High Similarity NPC42171
0.8818 High Similarity NPC475312
0.8818 High Similarity NPC308140
0.8807 High Similarity NPC247037
0.8796 High Similarity NPC476538
0.8796 High Similarity NPC476539
0.8796 High Similarity NPC476540
0.8796 High Similarity NPC476541
0.8785 High Similarity NPC26798
0.8785 High Similarity NPC470512
0.8785 High Similarity NPC173859
0.8785 High Similarity NPC181845
0.8785 High Similarity NPC242748
0.8774 High Similarity NPC123796
0.8774 High Similarity NPC16573
0.8762 High Similarity NPC129372
0.8762 High Similarity NPC472023
0.8762 High Similarity NPC160734
0.8762 High Similarity NPC47566
0.8762 High Similarity NPC88000
0.8762 High Similarity NPC309425
0.8762 High Similarity NPC4831
0.8761 High Similarity NPC10366
0.875 High Similarity NPC216260
0.875 High Similarity NPC5358
0.875 High Similarity NPC63609
0.875 High Similarity NPC146652
0.875 High Similarity NPC477031
0.8739 High Similarity NPC469348
0.8739 High Similarity NPC469347
0.8739 High Similarity NPC476546
0.8727 High Similarity NPC65167
0.8718 High Similarity NPC476673
0.8704 High Similarity NPC231340
0.8704 High Similarity NPC226642
0.8692 High Similarity NPC476360
0.8692 High Similarity NPC476361
0.8692 High Similarity NPC148603
0.8679 High Similarity NPC272015
0.8679 High Similarity NPC136816
0.8679 High Similarity NPC30289
0.8679 High Similarity NPC213674
0.8679 High Similarity NPC256133
0.8679 High Similarity NPC76497
0.8673 High Similarity NPC476690
0.8673 High Similarity NPC100048
0.8667 High Similarity NPC7341
0.8667 High Similarity NPC473200
0.8655 High Similarity NPC477235
0.8649 High Similarity NPC472716
0.8649 High Similarity NPC112274
0.8636 High Similarity NPC141433
0.8636 High Similarity NPC170974
0.8636 High Similarity NPC191439
0.8636 High Similarity NPC103627
0.8624 High Similarity NPC38217
0.8624 High Similarity NPC475634
0.8624 High Similarity NPC472988
0.8611 High Similarity NPC474569
0.8611 High Similarity NPC473923
0.8611 High Similarity NPC473476
0.8611 High Similarity NPC138057
0.8609 High Similarity NPC198325
0.8609 High Similarity NPC233391
0.8609 High Similarity NPC473566
0.8609 High Similarity NPC207243
0.8609 High Similarity NPC475358
0.8585 High Similarity NPC263756
0.8585 High Similarity NPC117714
0.8584 High Similarity NPC279638
0.8571 High Similarity NPC280825
0.8571 High Similarity NPC51154
0.8571 High Similarity NPC234287
0.8571 High Similarity NPC307642
0.8559 High Similarity NPC13190

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476671 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
0.8136 Intermediate Similarity NPD8294 Approved
0.8136 Intermediate Similarity NPD8377 Approved
0.8067 Intermediate Similarity NPD8380 Approved
0.8067 Intermediate Similarity NPD8378 Approved
0.8067 Intermediate Similarity NPD8379 Approved
0.8067 Intermediate Similarity NPD8296 Approved
0.8067 Intermediate Similarity NPD8335 Approved
0.7917 Intermediate Similarity NPD8033 Approved
0.7757 Intermediate Similarity NPD8171 Discontinued
0.7667 Intermediate Similarity NPD7328 Approved
0.7667 Intermediate Similarity NPD7327 Approved
0.7627 Intermediate Similarity NPD8133 Approved
0.7603 Intermediate Similarity NPD7516 Approved
0.7519 Intermediate Similarity NPD8450 Suspended
0.748 Intermediate Similarity NPD7503 Approved
0.7442 Intermediate Similarity NPD8449 Approved
0.7414 Intermediate Similarity NPD6412 Phase 2
0.7288 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD7507 Approved
0.7222 Intermediate Similarity NPD8328 Phase 3
0.7143 Intermediate Similarity NPD6370 Approved
0.7132 Intermediate Similarity NPD7736 Approved
0.7094 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7077 Intermediate Similarity NPD7319 Approved
0.7054 Intermediate Similarity NPD8293 Discontinued
0.7016 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.6984 Remote Similarity NPD6054 Approved
0.6984 Remote Similarity NPD6059 Approved
0.6952 Remote Similarity NPD7525 Registered
0.6929 Remote Similarity NPD8517 Approved
0.6929 Remote Similarity NPD8515 Approved
0.6929 Remote Similarity NPD8516 Approved
0.6822 Remote Similarity NPD6067 Discontinued
0.6797 Remote Similarity NPD8513 Phase 3
0.6797 Remote Similarity NPD6016 Approved
0.6797 Remote Similarity NPD6015 Approved
0.6777 Remote Similarity NPD6686 Approved
0.6769 Remote Similarity NPD7492 Approved
0.6744 Remote Similarity NPD5988 Approved
0.6718 Remote Similarity NPD6616 Approved
0.6698 Remote Similarity NPD7645 Phase 2
0.6667 Remote Similarity NPD7078 Approved
0.6667 Remote Similarity NPD7524 Approved
0.6636 Remote Similarity NPD6928 Phase 2
0.6613 Remote Similarity NPD8413 Clinical (unspecified phase)
0.656 Remote Similarity NPD8297 Approved
0.656 Remote Similarity NPD6882 Approved
0.6545 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6528 Remote Similarity NPD7625 Phase 1
0.6493 Remote Similarity NPD6033 Approved
0.6484 Remote Similarity NPD6009 Approved
0.6476 Remote Similarity NPD7339 Approved
0.6476 Remote Similarity NPD6942 Approved
0.6462 Remote Similarity NPD6319 Approved
0.6455 Remote Similarity NPD6695 Phase 3
0.6387 Remote Similarity NPD7638 Approved
0.6378 Remote Similarity NPD4632 Approved
0.6372 Remote Similarity NPD7750 Discontinued
0.6371 Remote Similarity NPD7320 Approved
0.6341 Remote Similarity NPD7128 Approved
0.6341 Remote Similarity NPD6675 Approved
0.6341 Remote Similarity NPD5739 Approved
0.6341 Remote Similarity NPD6402 Approved
0.6333 Remote Similarity NPD7640 Approved
0.6333 Remote Similarity NPD7639 Approved
0.632 Remote Similarity NPD6373 Approved
0.632 Remote Similarity NPD6372 Approved
0.6262 Remote Similarity NPD6933 Approved
0.6262 Remote Similarity NPD3701 Clinical (unspecified phase)
0.624 Remote Similarity NPD6881 Approved
0.624 Remote Similarity NPD6899 Approved
0.6239 Remote Similarity NPD6399 Phase 3
0.6231 Remote Similarity NPD7115 Discovery
0.6228 Remote Similarity NPD4751 Clinical (unspecified phase)
0.622 Remote Similarity NPD8130 Phase 1
0.622 Remote Similarity NPD6649 Approved
0.622 Remote Similarity NPD6650 Approved
0.621 Remote Similarity NPD6008 Approved
0.6186 Remote Similarity NPD7748 Approved
0.6182 Remote Similarity NPD6930 Phase 2
0.6182 Remote Similarity NPD6931 Approved
0.6167 Remote Similarity NPD4755 Approved
0.6167 Remote Similarity NPD7902 Approved
0.616 Remote Similarity NPD5697 Approved
0.616 Remote Similarity NPD5701 Approved
0.6154 Remote Similarity NPD8034 Phase 2
0.6154 Remote Similarity NPD8035 Phase 2
0.6142 Remote Similarity NPD4634 Approved
0.6142 Remote Similarity NPD6883 Approved
0.6142 Remote Similarity NPD7102 Approved
0.6142 Remote Similarity NPD7290 Approved
0.6121 Remote Similarity NPD5328 Approved
0.6106 Remote Similarity NPD4786 Approved
0.6102 Remote Similarity NPD4202 Approved
0.6094 Remote Similarity NPD6847 Approved
0.6094 Remote Similarity NPD6617 Approved
0.6094 Remote Similarity NPD6869 Approved
0.6094 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6091 Remote Similarity NPD6929 Approved
0.6075 Remote Similarity NPD1811 Approved
0.6075 Remote Similarity NPD1810 Approved
0.6075 Remote Similarity NPD6924 Approved
0.6075 Remote Similarity NPD6926 Approved
0.6074 Remote Similarity NPD7604 Phase 2
0.6066 Remote Similarity NPD4696 Approved
0.6066 Remote Similarity NPD4700 Approved
0.6066 Remote Similarity NPD5285 Approved
0.6066 Remote Similarity NPD5286 Approved
0.6063 Remote Similarity NPD6013 Approved
0.6063 Remote Similarity NPD6014 Approved
0.6063 Remote Similarity NPD6012 Approved
0.6063 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6055 Remote Similarity NPD6932 Approved
0.6045 Remote Similarity NPD5983 Phase 2
0.6043 Remote Similarity NPD5956 Approved
0.6038 Remote Similarity NPD4243 Approved
0.6033 Remote Similarity NPD6084 Phase 2
0.6033 Remote Similarity NPD6083 Phase 2
0.6017 Remote Similarity NPD7087 Discontinued
0.6017 Remote Similarity NPD6079 Approved
0.6017 Remote Similarity NPD7515 Phase 2
0.6 Remote Similarity NPD7991 Discontinued
0.6 Remote Similarity NPD3618 Phase 1
0.6 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5985 Remote Similarity NPD6336 Discontinued
0.5984 Remote Similarity NPD6011 Approved
0.5984 Remote Similarity NPD4225 Approved
0.5968 Remote Similarity NPD5225 Approved
0.5968 Remote Similarity NPD4633 Approved
0.5968 Remote Similarity NPD5211 Phase 2
0.5968 Remote Similarity NPD5226 Approved
0.5968 Remote Similarity NPD5224 Approved
0.5965 Remote Similarity NPD3668 Phase 3
0.5952 Remote Similarity NPD4768 Approved
0.5952 Remote Similarity NPD4767 Approved
0.5946 Remote Similarity NPD6683 Phase 2
0.5942 Remote Similarity NPD8074 Phase 3
0.5932 Remote Similarity NPD3168 Discontinued
0.5929 Remote Similarity NPD3667 Approved
0.5926 Remote Similarity NPD4784 Approved
0.5926 Remote Similarity NPD4785 Approved
0.592 Remote Similarity NPD4754 Approved
0.592 Remote Similarity NPD5174 Approved
0.592 Remote Similarity NPD5175 Approved
0.5917 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5917 Remote Similarity NPD7900 Approved
0.5913 Remote Similarity NPD6893 Approved
0.5913 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5909 Remote Similarity NPD5776 Phase 2
0.5909 Remote Similarity NPD6925 Approved
0.5893 Remote Similarity NPD7514 Phase 3
0.5893 Remote Similarity NPD4748 Discontinued
0.5893 Remote Similarity NPD7509 Discontinued
0.5891 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5887 Remote Similarity NPD5223 Approved
0.5887 Remote Similarity NPD4159 Approved
0.5873 Remote Similarity NPD5141 Approved
0.5868 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5859 Remote Similarity NPD4730 Approved
0.5859 Remote Similarity NPD4729 Approved
0.5859 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5856 Remote Similarity NPD7145 Approved
0.5847 Remote Similarity NPD6051 Approved
0.5847 Remote Similarity NPD4753 Phase 2
0.584 Remote Similarity NPD7632 Discontinued
0.582 Remote Similarity NPD5220 Clinical (unspecified phase)
0.582 Remote Similarity NPD4697 Phase 3
0.582 Remote Similarity NPD5221 Approved
0.582 Remote Similarity NPD5222 Approved
0.5809 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5794 Remote Similarity NPD2686 Approved
0.5794 Remote Similarity NPD2687 Approved
0.5794 Remote Similarity NPD2254 Approved
0.5789 Remote Similarity NPD6274 Approved
0.5786 Remote Similarity NPD8336 Approved
0.5786 Remote Similarity NPD8337 Approved
0.5778 Remote Similarity NPD7100 Approved
0.5778 Remote Similarity NPD7101 Approved
0.5772 Remote Similarity NPD5173 Approved
0.5769 Remote Similarity NPD5250 Approved
0.5769 Remote Similarity NPD5248 Approved
0.5769 Remote Similarity NPD5249 Phase 3
0.5769 Remote Similarity NPD5247 Approved
0.5769 Remote Similarity NPD5251 Approved
0.576 Remote Similarity NPD5344 Discontinued
0.5752 Remote Similarity NPD7332 Phase 2
0.575 Remote Similarity NPD7637 Suspended
0.5746 Remote Similarity NPD6317 Approved
0.5741 Remote Similarity NPD7150 Approved
0.5741 Remote Similarity NPD7151 Approved
0.5741 Remote Similarity NPD7152 Approved
0.5739 Remote Similarity NPD3669 Approved
0.5739 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5738 Remote Similarity NPD5695 Phase 3
0.5736 Remote Similarity NPD5128 Approved
0.5727 Remote Similarity NPD5275 Approved
0.5727 Remote Similarity NPD4190 Phase 3
0.5726 Remote Similarity NPD5696 Approved
0.5726 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5704 Remote Similarity NPD6335 Approved

Structure

External Identifiers

PubChem CID   73349187
ChEMBL   CHEMBL2419885
ZINC  

Physicochemical Properties

Molecular Weight:  1377.60
ALogP:  -7.9147
MLogP:  4.54
XLogP:  -3.552
# Rotatable Bonds:  46
Polar Surface Area:  509.25
# H-Bond Aceptor:  32
# H-Bond Donor:  16
# Rings:  10
# Heavy Atoms:  94

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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