Natural Product: NPC257964

Natural Product ID:  NPC257964
Common Name:   Mimengoside D
IUPAC Name:   (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Synonyms:   mimengoside D
Molecular Formula:   C47H76O17
Standard InCHIKey:  BYBUJJNQSUNMID-YJZVTENUSA-N
Standard InCHI:  InChI=1S/C47H76O17/c1-22-31(53)38(64-40-35(57)33(55)37(26(18-48)61-40)63-39-34(56)32(54)25(51)19-59-39)36(58)41(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,25-41,48-58H,10-21H2,1-7H3/t22-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,43+,44+,45-,46-,47-/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O
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
NPO11577 Buddleja officinalis Species Scrophulariaceae Eukaryota Flower buds PMID[14738377]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens IC50 = 26700 nM 24920381

  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 NPC257964 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
0.9899 High Similarity NPC126147
0.9796 High Similarity NPC109792
0.9796 High Similarity NPC57065
0.9796 High Similarity NPC54521
0.9694 High Similarity NPC99627
0.9694 High Similarity NPC473129
0.9596 High Similarity NPC230948
0.9596 High Similarity NPC473734
0.95 High Similarity NPC138057
0.9394 High Similarity NPC213674
0.9394 High Similarity NPC256133
0.9394 High Similarity NPC76497
0.9394 High Similarity NPC30289
0.93 High Similarity NPC123796
0.9293 High Similarity NPC263756
0.9293 High Similarity NPC117714
0.9216 High Similarity NPC78034
0.9208 High Similarity NPC471434
0.9208 High Similarity NPC148603
0.9208 High Similarity NPC471435
0.9118 High Similarity NPC470512
0.9118 High Similarity NPC173859
0.9029 High Similarity NPC190395
0.9029 High Similarity NPC281939
0.8932 High Similarity NPC152584
0.8932 High Similarity NPC309448
0.8932 High Similarity NPC127801
0.8932 High Similarity NPC208594
0.8932 High Similarity NPC69737
0.8932 High Similarity NPC194842
0.8932 High Similarity NPC269627
0.8932 High Similarity NPC160816
0.8932 High Similarity NPC208477
0.8922 High Similarity NPC162354
0.8889 High Similarity NPC473126
0.8878 High Similarity NPC477927
0.8878 High Similarity NPC72817
0.8878 High Similarity NPC305160
0.8857 High Similarity NPC302057
0.8846 High Similarity NPC181467
0.8846 High Similarity NPC14946
0.8846 High Similarity NPC63368
0.8846 High Similarity NPC208650
0.8835 High Similarity NPC187400
0.8835 High Similarity NPC221562
0.8835 High Similarity NPC173583
0.8835 High Similarity NPC473127
0.8835 High Similarity NPC110656
0.8835 High Similarity NPC203354
0.8835 High Similarity NPC470885
0.8824 High Similarity NPC159036
0.8824 High Similarity NPC312553
0.8824 High Similarity NPC288694
0.8824 High Similarity NPC272015
0.8812 High Similarity NPC64348
0.8785 High Similarity NPC161434
0.8785 High Similarity NPC195132
0.8762 High Similarity NPC246124
0.8762 High Similarity NPC220427
0.8762 High Similarity NPC6931
0.8762 High Similarity NPC159005
0.8762 High Similarity NPC180183
0.875 High Similarity NPC242748
0.8738 High Similarity NPC114874
0.8738 High Similarity NPC155010
0.8738 High Similarity NPC16520
0.8738 High Similarity NPC120123
0.8738 High Similarity NPC211879
0.8738 High Similarity NPC31907
0.8738 High Similarity NPC472252
0.8738 High Similarity NPC8039
0.8738 High Similarity NPC16573
0.8738 High Similarity NPC473020
0.8738 High Similarity NPC473124
0.8738 High Similarity NPC473123
0.8738 High Similarity NPC131479
0.8738 High Similarity NPC189852
0.8738 High Similarity NPC157659
0.8738 High Similarity NPC245280
0.8738 High Similarity NPC286969
0.8725 High Similarity NPC267510
0.8704 High Similarity NPC258885
0.8704 High Similarity NPC124296
0.8692 High Similarity NPC190837
0.8692 High Similarity NPC110494
0.8692 High Similarity NPC157474
0.8692 High Similarity NPC472715
0.8667 High Similarity NPC473469
0.8667 High Similarity NPC94272
0.8654 High Similarity NPC165033
0.8654 High Similarity NPC273879
0.8641 High Similarity NPC136816
0.8627 High Similarity NPC473790
0.8627 High Similarity NPC282669
0.8627 High Similarity NPC7341
0.8627 High Similarity NPC473200
0.8614 High Similarity NPC240372
0.8611 High Similarity NPC139044
0.8611 High Similarity NPC471383
0.8611 High Similarity NPC64106
0.8611 High Similarity NPC475516
0.8611 High Similarity NPC10320
0.8611 High Similarity NPC79718
0.8611 High Similarity NPC104400
0.8611 High Similarity NPC104071
0.8611 High Similarity NPC257468
0.8611 High Similarity NPC276093
0.8611 High Similarity NPC469946
0.8611 High Similarity NPC65590
0.8611 High Similarity NPC472716
0.8611 High Similarity NPC125923
0.8611 High Similarity NPC324875
0.8611 High Similarity NPC109079
0.8611 High Similarity NPC212968
0.8611 High Similarity NPC101744
0.8611 High Similarity NPC476305
0.8611 High Similarity NPC473373
0.8611 High Similarity NPC475504
0.8611 High Similarity NPC102439
0.8611 High Similarity NPC292677
0.8598 High Similarity NPC78046
0.8598 High Similarity NPC472717
0.8598 High Similarity NPC269095
0.8585 High Similarity NPC7213
0.8585 High Similarity NPC472897
0.8585 High Similarity NPC472896
0.8585 High Similarity NPC98696
0.8571 High Similarity NPC473923
0.8571 High Similarity NPC473476
0.8571 High Similarity NPC470767
0.8571 High Similarity NPC470763
0.8558 High Similarity NPC473198
0.8545 High Similarity NPC471384
0.8545 High Similarity NPC58448
0.8545 High Similarity NPC160415
0.8545 High Similarity NPC161674
0.8544 High Similarity NPC472023
0.8544 High Similarity NPC88000
0.8544 High Similarity NPC129372
0.8544 High Similarity NPC160734
0.8544 High Similarity NPC47566
0.8544 High Similarity NPC4831
0.8544 High Similarity NPC309425
0.8532 High Similarity NPC174720
0.8532 High Similarity NPC151543
0.8532 High Similarity NPC219180
0.8532 High Similarity NPC114304
0.8532 High Similarity NPC192600
0.8532 High Similarity NPC475287
0.8532 High Similarity NPC323341
0.8532 High Similarity NPC476693
0.8532 High Similarity NPC150400
0.8532 High Similarity NPC307642
0.8532 High Similarity NPC155410
0.8532 High Similarity NPC241909
0.8532 High Similarity NPC295823
0.8532 High Similarity NPC163183
0.8532 High Similarity NPC133818
0.8532 High Similarity NPC46665
0.8532 High Similarity NPC73318
0.8532 High Similarity NPC251263
0.8532 High Similarity NPC475467
0.8532 High Similarity NPC309714
0.8532 High Similarity NPC114287
0.8532 High Similarity NPC473343
0.8532 High Similarity NPC134835
0.8532 High Similarity NPC96641
0.8532 High Similarity NPC473826
0.8532 High Similarity NPC166422
0.8529 High Similarity NPC477928
0.8529 High Similarity NPC280825
0.8529 High Similarity NPC158088
0.8529 High Similarity NPC234287
0.8519 High Similarity NPC197231
0.8519 High Similarity NPC297208
0.8519 High Similarity NPC473481
0.8519 High Similarity NPC114188
0.8519 High Similarity NPC235841
0.8519 High Similarity NPC30397
0.8519 High Similarity NPC108748
0.8519 High Similarity NPC475247
0.8519 High Similarity NPC164419
0.8519 High Similarity NPC294129
0.8519 High Similarity NPC211798
0.8519 High Similarity NPC65167
0.8519 High Similarity NPC476547
0.8505 High Similarity NPC150372
0.8505 High Similarity NPC475670
0.8505 High Similarity NPC249265
0.8505 High Similarity NPC248746
0.8505 High Similarity NPC70204
0.8505 High Similarity NPC208383
0.8505 High Similarity NPC470433
0.8505 High Similarity NPC46190
0.8505 High Similarity NPC232054
0.8505 High Similarity NPC477809
0.8505 High Similarity NPC285253
0.8505 High Similarity NPC475550
0.8505 High Similarity NPC6806
0.8505 High Similarity NPC95051

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC257964 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
0.7838 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD8377 Approved
0.7778 Intermediate Similarity NPD8294 Approved
0.7731 Intermediate Similarity NPD8328 Phase 3
0.7712 Intermediate Similarity NPD8033 Approved
0.7712 Intermediate Similarity NPD8296 Approved
0.7712 Intermediate Similarity NPD8380 Approved
0.7712 Intermediate Similarity NPD8379 Approved
0.7712 Intermediate Similarity NPD8378 Approved
0.7712 Intermediate Similarity NPD8335 Approved
0.7672 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7565 Intermediate Similarity NPD8133 Approved
0.7563 Intermediate Similarity NPD7503 Approved
0.7358 Intermediate Similarity NPD8171 Discontinued
0.7345 Intermediate Similarity NPD6412 Phase 2
0.7311 Intermediate Similarity NPD7327 Approved
0.7311 Intermediate Similarity NPD7328 Approved
0.7273 Intermediate Similarity NPD8515 Approved
0.7273 Intermediate Similarity NPD8516 Approved
0.7273 Intermediate Similarity NPD8513 Phase 3
0.7273 Intermediate Similarity NPD7645 Phase 2
0.7273 Intermediate Similarity NPD8517 Approved
0.725 Intermediate Similarity NPD7516 Approved
0.7054 Intermediate Similarity NPD8450 Suspended
0.6983 Remote Similarity NPD6686 Approved
0.6977 Remote Similarity NPD8449 Approved
0.6905 Remote Similarity NPD7507 Approved
0.6797 Remote Similarity NPD7736 Approved
0.6744 Remote Similarity NPD7319 Approved
0.6729 Remote Similarity NPD7524 Approved
0.6724 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6699 Remote Similarity NPD7525 Registered
0.6667 Remote Similarity NPD6370 Approved
0.6667 Remote Similarity NPD7748 Approved
0.6637 Remote Similarity NPD7902 Approved
0.6604 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6535 Remote Similarity NPD8264 Approved
0.6529 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6509 Remote Similarity NPD6695 Phase 3
0.6508 Remote Similarity NPD6054 Approved
0.6486 Remote Similarity NPD7515 Phase 2
0.6486 Remote Similarity NPD6411 Approved
0.6462 Remote Similarity NPD8293 Discontinued
0.6435 Remote Similarity NPD7638 Approved
0.6435 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6422 Remote Similarity NPD7750 Discontinued
0.6379 Remote Similarity NPD7639 Approved
0.6379 Remote Similarity NPD7640 Approved
0.6378 Remote Similarity NPD6059 Approved
0.6373 Remote Similarity NPD7339 Approved
0.6373 Remote Similarity NPD6942 Approved
0.6372 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6372 Remote Similarity NPD7900 Approved
0.6357 Remote Similarity NPD6067 Discontinued
0.6341 Remote Similarity NPD6882 Approved
0.6341 Remote Similarity NPD8297 Approved
0.6336 Remote Similarity NPD8074 Phase 3
0.6328 Remote Similarity NPD6016 Approved
0.6328 Remote Similarity NPD6015 Approved
0.6311 Remote Similarity NPD6933 Approved
0.6311 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6308 Remote Similarity NPD7492 Approved
0.6306 Remote Similarity NPD6101 Approved
0.6306 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6286 Remote Similarity NPD6929 Approved
0.6279 Remote Similarity NPD5988 Approved
0.6275 Remote Similarity NPD1810 Approved
0.6275 Remote Similarity NPD1811 Approved
0.627 Remote Similarity NPD6009 Approved
0.626 Remote Similarity NPD6616 Approved
0.625 Remote Similarity NPD6932 Approved
0.625 Remote Similarity NPD6319 Approved
0.625 Remote Similarity NPD7838 Discovery
0.625 Remote Similarity NPD3168 Discontinued
0.6226 Remote Similarity NPD6931 Approved
0.6226 Remote Similarity NPD6930 Phase 2
0.6226 Remote Similarity NPD6928 Phase 2
0.6212 Remote Similarity NPD7078 Approved
0.619 Remote Similarity NPD7145 Approved
0.6186 Remote Similarity NPD5344 Discontinued
0.616 Remote Similarity NPD4632 Approved
0.6154 Remote Similarity NPD4225 Approved
0.6148 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6142 Remote Similarity NPD7115 Discovery
0.614 Remote Similarity NPD6399 Phase 3
0.614 Remote Similarity NPD5779 Approved
0.614 Remote Similarity NPD5778 Approved
0.6117 Remote Similarity NPD6924 Approved
0.6117 Remote Similarity NPD6926 Approved
0.6111 Remote Similarity NPD7625 Phase 1
0.6102 Remote Similarity NPD6648 Approved
0.6098 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6095 Remote Similarity NPD5776 Phase 2
0.6095 Remote Similarity NPD6925 Approved
0.608 Remote Similarity NPD6429 Approved
0.608 Remote Similarity NPD6430 Approved
0.6078 Remote Similarity NPD7150 Approved
0.6078 Remote Similarity NPD7151 Approved
0.6078 Remote Similarity NPD7152 Approved
0.6075 Remote Similarity NPD7514 Phase 3
0.6075 Remote Similarity NPD7509 Discontinued
0.6075 Remote Similarity NPD7332 Phase 2
0.6053 Remote Similarity NPD8035 Phase 2
0.6053 Remote Similarity NPD7983 Approved
0.6053 Remote Similarity NPD7637 Suspended
0.6053 Remote Similarity NPD8034 Phase 2
0.6053 Remote Similarity NPD7087 Discontinued
0.6031 Remote Similarity NPD5126 Approved
0.6031 Remote Similarity NPD5125 Phase 3
0.6019 Remote Similarity NPD6902 Approved
0.6018 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6016 Remote Similarity NPD6881 Approved
0.6016 Remote Similarity NPD6899 Approved
0.6 Remote Similarity NPD8130 Phase 1
0.6 Remote Similarity NPD6650 Approved
0.6 Remote Similarity NPD6649 Approved
0.6 Remote Similarity NPD4786 Approved
0.5984 Remote Similarity NPD6675 Approved
0.5984 Remote Similarity NPD5739 Approved
0.5984 Remote Similarity NPD7128 Approved
0.5984 Remote Similarity NPD6402 Approved
0.5982 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5981 Remote Similarity NPD6683 Phase 2
0.598 Remote Similarity NPD2254 Approved
0.598 Remote Similarity NPD2686 Approved
0.598 Remote Similarity NPD7143 Approved
0.598 Remote Similarity NPD2687 Approved
0.598 Remote Similarity NPD7144 Approved
0.5968 Remote Similarity NPD6373 Approved
0.5968 Remote Similarity NPD6372 Approved
0.5963 Remote Similarity NPD3667 Approved
0.5946 Remote Similarity NPD6893 Approved
0.5935 Remote Similarity NPD5697 Approved
0.5931 Remote Similarity NPD6674 Discontinued
0.5926 Remote Similarity NPD6033 Approved
0.592 Remote Similarity NPD5955 Clinical (unspecified phase)
0.592 Remote Similarity NPD6883 Approved
0.592 Remote Similarity NPD7102 Approved
0.592 Remote Similarity NPD7290 Approved
0.592 Remote Similarity NPD4634 Approved
0.5913 Remote Similarity NPD6079 Approved
0.5909 Remote Similarity NPD3669 Approved
0.5909 Remote Similarity NPD3670 Clinical (unspecified phase)
0.5893 Remote Similarity NPD3618 Phase 1
0.5887 Remote Similarity NPD7320 Approved
0.5882 Remote Similarity NPD6923 Approved
0.5882 Remote Similarity NPD6922 Approved
0.5877 Remote Similarity NPD5328 Approved
0.5873 Remote Similarity NPD6847 Approved
0.5873 Remote Similarity NPD6869 Approved
0.5873 Remote Similarity NPD6617 Approved
0.5872 Remote Similarity NPD6898 Phase 1
0.5868 Remote Similarity NPD7632 Discontinued
0.5865 Remote Similarity NPD7604 Phase 2
0.5854 Remote Similarity NPD5357 Phase 1
0.5852 Remote Similarity NPD8448 Approved
0.584 Remote Similarity NPD6013 Approved
0.584 Remote Similarity NPD6012 Approved
0.584 Remote Similarity NPD6014 Approved
0.5839 Remote Similarity NPD8390 Approved
0.5839 Remote Similarity NPD8391 Approved
0.5839 Remote Similarity NPD8392 Approved
0.5833 Remote Similarity NPD5983 Phase 2
0.5833 Remote Similarity NPD5285 Approved
0.5833 Remote Similarity NPD5286 Approved
0.5833 Remote Similarity NPD4696 Approved
0.5826 Remote Similarity NPD46 Approved
0.5826 Remote Similarity NPD6698 Approved
0.5825 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5821 Remote Similarity NPD8342 Approved
0.5821 Remote Similarity NPD8340 Approved
0.5821 Remote Similarity NPD8299 Approved
0.5821 Remote Similarity NPD8341 Approved
0.581 Remote Similarity NPD4785 Approved
0.581 Remote Similarity NPD4784 Approved
0.5806 Remote Similarity NPD5701 Approved
0.5804 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5798 Remote Similarity NPD4755 Approved
0.5785 Remote Similarity NPD4159 Approved
0.578 Remote Similarity NPD8259 Clinical (unspecified phase)
0.578 Remote Similarity NPD4748 Discontinued
0.5778 Remote Similarity NPD6336 Discontinued
0.5778 Remote Similarity NPD8451 Approved
0.576 Remote Similarity NPD6011 Approved
0.5746 Remote Similarity NPD7829 Approved
0.5746 Remote Similarity NPD7830 Approved
0.5741 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5738 Remote Similarity NPD5224 Approved
0.5738 Remote Similarity NPD5226 Approved
0.5738 Remote Similarity NPD5225 Approved
0.5738 Remote Similarity NPD5211 Phase 2
0.5738 Remote Similarity NPD4633 Approved
0.5728 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5726 Remote Similarity NPD6640 Phase 3
0.5726 Remote Similarity NPD6008 Approved
0.5726 Remote Similarity NPD4202 Approved
0.5725 Remote Similarity NPD7641 Discontinued
0.5714 Remote Similarity NPD5222 Approved
0.5714 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8444 Approved

Structure

External Identifiers

PubChem CID   21602030
ChEMBL   CHEMBL453682
ZINC  

Physicochemical Properties

Molecular Weight:  912.51
ALogP:  -3.3678
MLogP:  4.76
XLogP:  2.247
# Rotatable Bonds:  27
Polar Surface Area:  277.91
# H-Bond Aceptor:  17
# H-Bond Donor:  11
# Rings:  8
# Heavy Atoms:  64

Download Data

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