Natural Product: NPC222731

Natural Product ID:  NPC222731
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C39H64O13
Standard InCHIKey:  KHIZMXXBPIYCQP-DIVIFJLOSA-N
Standard InCHI:  InChI=1S/C39H64O13/c1-17-8-11-39(47-16-17)18(2)28-26(52-39)13-23-21-7-6-20-12-25(24(41)14-38(20,5)22(21)9-10-37(23,28)4)49-36-34(32(45)30(43)27(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h17-36,40-46H,6-16H2,1-5H3/t17-,18+,19?,20+,21-,22+,23+,24-,25-,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39-/m1/s1
Canonical SMILES:  OCC1OC(O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4CC3C2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)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
NPO10222 Reineckea carnea Species Asparagaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT368 Cell Line SN12C Homo sapiens GI50 1710.02 nM PubChem BioAssay data set
NPT367 Cell Line MDA-N Homo sapiens GI50 2466.04 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 1815.52 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 1778.28 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 1745.82 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 2060.63 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 2798.98 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 1636.82 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 1840.77 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 1819.7 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 2089.3 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 1892.34 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 1803.02 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 2301.44 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 1999.86 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 1857.8 nM PubChem BioAssay data set
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 1936.42 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 1682.67 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 1573.98 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 1862.09 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 2409.91 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 1782.38 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 2157.74 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 1927.52 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 1761.98 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 1892.34 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 1786.49 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 2322.74 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 1749.85 nM PubChem BioAssay data set
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 2280.34 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 2228.44 nM PubChem BioAssay data set
NPT457 Cell Line BT-549 Homo sapiens GI50 1931.97 nM PubChem BioAssay data set
NPT390 Cell Line LOX IMVI Homo sapiens GI50 1778.28 nM PubChem BioAssay data set
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 1782.38 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 1857.8 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 1815.52 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 2243.88 nM PubChem BioAssay data set
NPT148 Cell Line HCT-15 Homo sapiens GI50 1874.99 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 1905.46 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 1807.17 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 1849.27 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 1918.67 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 1761.98 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 1892.34 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 2137.96 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 1923.09 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 1741.81 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 1803.02 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 2055.89 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 1832.31 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 2535.13 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 1729.82 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 1819.7 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 1857.8 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 1927.52 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 2844.46 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 1853.53 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 1621.81 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 2147.83 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 1849.27 nM PubChem BioAssay data set

  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 NPC222731 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
1.0 High Similarity NPC294686
0.9885 High Similarity NPC297348
0.9885 High Similarity NPC325828
0.9885 High Similarity NPC250393
0.9885 High Similarity NPC477547
0.9885 High Similarity NPC177834
0.9885 High Similarity NPC141769
0.9885 High Similarity NPC234352
0.9885 High Similarity NPC48339
0.9885 High Similarity NPC477451
0.9885 High Similarity NPC249204
0.9775 High Similarity NPC195297
0.9775 High Similarity NPC121453
0.9775 High Similarity NPC473601
0.9773 High Similarity NPC291547
0.9773 High Similarity NPC312678
0.9773 High Similarity NPC174024
0.9773 High Similarity NPC217205
0.9773 High Similarity NPC179859
0.9773 High Similarity NPC291203
0.9773 High Similarity NPC253268
0.9773 High Similarity NPC475436
0.9773 High Similarity NPC131693
0.9773 High Similarity NPC471464
0.9773 High Similarity NPC473851
0.9773 High Similarity NPC264101
0.9667 High Similarity NPC232611
0.9667 High Similarity NPC83137
0.9667 High Similarity NPC470862
0.9667 High Similarity NPC470861
0.9667 High Similarity NPC51520
0.9667 High Similarity NPC115165
0.9667 High Similarity NPC303069
0.9663 High Similarity NPC107962
0.9663 High Similarity NPC19400
0.9663 High Similarity NPC107188
0.9663 High Similarity NPC474399
0.9663 High Similarity NPC206003
0.9663 High Similarity NPC475351
0.9663 High Similarity NPC473727
0.9663 High Similarity NPC211354
0.9663 High Similarity NPC6295
0.9663 High Similarity NPC473610
0.9659 High Similarity NPC149400
0.9659 High Similarity NPC88962
0.9659 High Similarity NPC144790
0.956 High Similarity NPC473518
0.956 High Similarity NPC291548
0.9556 High Similarity NPC475625
0.9556 High Similarity NPC470864
0.9556 High Similarity NPC139271
0.9556 High Similarity NPC116756
0.9556 High Similarity NPC475643
0.9556 High Similarity NPC232037
0.9556 High Similarity NPC287483
0.9556 High Similarity NPC103616
0.9556 High Similarity NPC98018
0.9556 High Similarity NPC470863
0.9556 High Similarity NPC128572
0.9556 High Similarity NPC160426
0.9556 High Similarity NPC184617
0.9556 High Similarity NPC30856
0.9556 High Similarity NPC284104
0.9556 High Similarity NPC132080
0.9556 High Similarity NPC97700
0.9556 High Similarity NPC304011
0.9556 High Similarity NPC84111
0.9556 High Similarity NPC470866
0.9556 High Similarity NPC470865
0.9551 High Similarity NPC45959
0.9551 High Similarity NPC252253
0.9551 High Similarity NPC473774
0.9551 High Similarity NPC24960
0.9545 High Similarity NPC149966
0.9545 High Similarity NPC5632
0.9451 High Similarity NPC476112
0.9451 High Similarity NPC274200
0.9451 High Similarity NPC307534
0.9451 High Similarity NPC477223
0.9451 High Similarity NPC477222
0.9438 High Similarity NPC137004
0.9438 High Similarity NPC172838
0.9432 High Similarity NPC473542
0.9432 High Similarity NPC65550
0.9341 High Similarity NPC142264
0.9341 High Similarity NPC476510
0.9333 High Similarity NPC3538
0.9333 High Similarity NPC477224
0.9333 High Similarity NPC113500
0.9333 High Similarity NPC305418
0.9326 High Similarity NPC307167
0.9326 High Similarity NPC204881
0.9326 High Similarity NPC210759
0.9326 High Similarity NPC473830
0.9326 High Similarity NPC229801
0.9318 High Similarity NPC20822
0.9318 High Similarity NPC473472
0.9239 High Similarity NPC233649
0.9239 High Similarity NPC475207
0.9239 High Similarity NPC470028
0.9231 High Similarity NPC92196
0.9222 High Similarity NPC473726
0.9222 High Similarity NPC167644
0.9222 High Similarity NPC311246
0.9213 High Similarity NPC223143
0.9205 High Similarity NPC281004
0.914 High Similarity NPC473616
0.9121 High Similarity NPC309866
0.9121 High Similarity NPC175
0.9111 High Similarity NPC293609
0.9101 High Similarity NPC82955
0.9101 High Similarity NPC102725
0.9101 High Similarity NPC131466
0.9032 High Similarity NPC470591
0.9032 High Similarity NPC210157
0.9022 High Similarity NPC473065
0.9022 High Similarity NPC473067
0.9022 High Similarity NPC477494
0.9022 High Similarity NPC473064
0.9011 High Similarity NPC476669
0.9011 High Similarity NPC277774
0.9 High Similarity NPC279329
0.8966 High Similarity NPC227260
0.8947 High Similarity NPC475574
0.8947 High Similarity NPC472081
0.8947 High Similarity NPC476512
0.8947 High Similarity NPC108227
0.8936 High Similarity NPC473638
0.8925 High Similarity NPC203434
0.8925 High Similarity NPC296936
0.8925 High Similarity NPC237071
0.8925 High Similarity NPC238796
0.8913 High Similarity NPC475325
0.8901 High Similarity NPC36372
0.8901 High Similarity NPC473637
0.8901 High Similarity NPC476668
0.8878 High Similarity NPC54619
0.8876 High Similarity NPC140446
0.8876 High Similarity NPC43912
0.8864 High Similarity NPC273290
0.8864 High Similarity NPC232044
0.8854 High Similarity NPC114700
0.8854 High Similarity NPC134967
0.8854 High Similarity NPC310138
0.8854 High Similarity NPC470029
0.8817 High Similarity NPC94582
0.8817 High Similarity NPC57964
0.8776 High Similarity NPC215408
0.8763 High Similarity NPC139181
0.8763 High Similarity NPC476837
0.8763 High Similarity NPC97260
0.875 High Similarity NPC476838
0.875 High Similarity NPC476839
0.875 High Similarity NPC477225
0.8723 High Similarity NPC473287
0.871 High Similarity NPC473503
0.871 High Similarity NPC30687
0.87 High Similarity NPC151134
0.8696 High Similarity NPC59006
0.866 High Similarity NPC310031
0.866 High Similarity NPC80191
0.8652 High Similarity NPC290612
0.8646 High Similarity NPC20028
0.8617 High Similarity NPC469710
0.8614 High Similarity NPC470867
0.8602 High Similarity NPC171741
0.8602 High Similarity NPC224003
0.8602 High Similarity NPC470623
0.8602 High Similarity NPC18724
0.8602 High Similarity NPC323231
0.86 High Similarity NPC51172
0.86 High Similarity NPC475319
0.86 High Similarity NPC202898
0.86 High Similarity NPC49032
0.86 High Similarity NPC125324
0.86 High Similarity NPC92890
0.8571 High Similarity NPC128475
0.8556 High Similarity NPC471240
0.8523 High Similarity NPC296734
0.8523 High Similarity NPC470611
0.8515 High Similarity NPC233433
0.8515 High Similarity NPC220836
0.8515 High Similarity NPC94086
0.8515 High Similarity NPC273002
0.8515 High Similarity NPC92297
0.8515 High Similarity NPC473817
0.8511 High Similarity NPC471373
0.8511 High Similarity NPC267238
0.8511 High Similarity NPC77717
0.8511 High Similarity NPC253611
0.8511 High Similarity NPC148593
0.8506 High Similarity NPC248944
0.8506 High Similarity NPC7479
0.8506 High Similarity NPC257296
0.8485 Intermediate Similarity NPC475521
0.8478 Intermediate Similarity NPC228059
0.8462 Intermediate Similarity NPC161928
0.8462 Intermediate Similarity NPC210658
0.8462 Intermediate Similarity NPC472396
0.8454 Intermediate Similarity NPC470030

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC222731 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
0.9885 High Similarity NPD8171 Discontinued
0.8866 High Similarity NPD8170 Clinical (unspecified phase)
0.8506 High Similarity NPD6928 Phase 2
0.7589 Intermediate Similarity NPD8377 Approved
0.7589 Intermediate Similarity NPD8294 Approved
0.7523 Intermediate Similarity NPD8133 Approved
0.7522 Intermediate Similarity NPD8378 Approved
0.7522 Intermediate Similarity NPD8296 Approved
0.7522 Intermediate Similarity NPD8380 Approved
0.7522 Intermediate Similarity NPD8335 Approved
0.7522 Intermediate Similarity NPD8379 Approved
0.75 Intermediate Similarity NPD7991 Discontinued
0.7368 Intermediate Similarity NPD8033 Approved
0.7193 Intermediate Similarity NPD7516 Approved
0.7105 Intermediate Similarity NPD7328 Approved
0.7105 Intermediate Similarity NPD7327 Approved
0.6966 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6848 Remote Similarity NPD1810 Approved
0.6848 Remote Similarity NPD1811 Approved
0.6847 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6412 Phase 2
0.6774 Remote Similarity NPD8449 Approved
0.672 Remote Similarity NPD8450 Suspended
0.6694 Remote Similarity NPD7507 Approved
0.6639 Remote Similarity NPD7503 Approved
0.6638 Remote Similarity NPD6940 Discontinued
0.6607 Remote Similarity NPD8174 Phase 2
0.6581 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6532 Remote Similarity NPD7319 Approved
0.6522 Remote Similarity NPD2686 Approved
0.6522 Remote Similarity NPD4787 Phase 1
0.6522 Remote Similarity NPD2687 Approved
0.6522 Remote Similarity NPD2254 Approved
0.6522 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6452 Remote Similarity NPD7736 Approved
0.64 Remote Similarity NPD3670 Clinical (unspecified phase)
0.64 Remote Similarity NPD3669 Approved
0.6392 Remote Similarity NPD6115 Approved
0.6392 Remote Similarity NPD6118 Approved
0.6392 Remote Similarity NPD6114 Approved
0.6392 Remote Similarity NPD6697 Approved
0.6311 Remote Similarity NPD6370 Approved
0.6289 Remote Similarity NPD6116 Phase 1
0.626 Remote Similarity NPD8328 Phase 3
0.624 Remote Similarity NPD8293 Discontinued
0.6222 Remote Similarity NPD371 Approved
0.6186 Remote Similarity NPD6117 Approved
0.6148 Remote Similarity NPD6054 Approved
0.6148 Remote Similarity NPD6059 Approved
0.6146 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6105 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6105 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6067 Remote Similarity NPD6123 Approved
0.6034 Remote Similarity NPD6686 Approved
0.6014 Remote Similarity NPD7625 Phase 1
0.6 Remote Similarity NPD4244 Approved
0.6 Remote Similarity NPD6067 Discontinued
0.6 Remote Similarity NPD4245 Approved
0.5968 Remote Similarity NPD6015 Approved
0.5968 Remote Similarity NPD6016 Approved
0.5952 Remote Similarity NPD7492 Approved
0.5941 Remote Similarity NPD7525 Registered
0.5929 Remote Similarity NPD1700 Approved
0.5926 Remote Similarity NPD8035 Phase 2
0.5926 Remote Similarity NPD8034 Phase 2
0.592 Remote Similarity NPD5988 Approved
0.5918 Remote Similarity NPD3702 Approved
0.5918 Remote Similarity NPD3703 Phase 2
0.5913 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5913 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5906 Remote Similarity NPD6616 Approved
0.5895 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5895 Remote Similarity NPD3698 Phase 2
0.5895 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5859 Remote Similarity NPD7078 Approved
0.5849 Remote Similarity NPD7524 Approved
0.5795 Remote Similarity NPD2267 Suspended
0.5773 Remote Similarity NPD5777 Approved
0.5752 Remote Similarity NPD7638 Approved
0.5728 Remote Similarity NPD1780 Approved
0.5728 Remote Similarity NPD1779 Approved
0.5714 Remote Similarity NPD8516 Approved
0.5714 Remote Similarity NPD8513 Phase 3
0.5714 Remote Similarity NPD8515 Approved
0.5714 Remote Similarity NPD8517 Approved
0.5702 Remote Similarity NPD7639 Approved
0.5702 Remote Similarity NPD6882 Approved
0.5702 Remote Similarity NPD7640 Approved
0.5702 Remote Similarity NPD8297 Approved
0.5692 Remote Similarity NPD6033 Approved
0.5686 Remote Similarity NPD7645 Phase 2
0.5678 Remote Similarity NPD7646 Clinical (unspecified phase)
0.567 Remote Similarity NPD4789 Approved
0.566 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5645 Remote Similarity NPD6009 Approved
0.5635 Remote Similarity NPD6319 Approved
0.5632 Remote Similarity NPD887 Approved
0.5632 Remote Similarity NPD892 Phase 3
0.5632 Remote Similarity NPD890 Clinical (unspecified phase)
0.5632 Remote Similarity NPD888 Phase 3
0.5632 Remote Similarity NPD895 Approved
0.5632 Remote Similarity NPD894 Approved
0.5632 Remote Similarity NPD889 Approved
0.5632 Remote Similarity NPD893 Approved
0.5632 Remote Similarity NPD891 Phase 3
0.563 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5625 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5625 Remote Similarity NPD5360 Phase 3
0.5607 Remote Similarity NPD8308 Discontinued
0.5603 Remote Similarity NPD7632 Discontinued

Structure

External Identifiers

PubChem CID   398981
ChEMBL   CHEMBL2006661
ZINC  

Physicochemical Properties

Molecular Weight:  740.43
ALogP:  -2.8757
MLogP:  4.32
XLogP:  4.123
# Rotatable Bonds:  17
Polar Surface Area:  196.99
# H-Bond Aceptor:  13
# H-Bond Donor:  7
# Rings:  8
# Heavy Atoms:  52

Download Data

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