Natural Product: NPC476970

Natural Product ID:  NPC476970
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H38O10
Standard InCHIKey:  CQQZBDQIENVBPF-RQGYTZHMSA-N
Standard InCHI:  InChI=1S/C30H38O10/c1-18(31)36-17-29-23(37-19(2)32)14-15-28(6,35)30(29)26(38-20(3)33)22(27(4,5)40-30)16-24(29)39-25(34)13-12-21-10-8-7-9-11-21/h7-13,22-24,26,35H,14-17H2,1-6H3/b13-12+/t22-,23+,24+,26-,28+,29+,30+/m1/s1
Canonical SMILES:  CC(=O)OC[C@@]12[C@@H](OC(=O)/C=C/c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@](CC[C@@H]1OC(=O)C)(C)O)OC(=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
NPO33650 Denhamia celastroides Species Celastraceae Eukaryota leave Walton Bridge Reserve, The Gap, Australia 2012-OCT PMID[25579619]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT858 Cell Line LNCaP Homo sapiens IC50 > 10000 nM 25579619

  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 NPC476970 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
0.9916 High Similarity NPC476971
0.9916 High Similarity NPC476972
0.9832 High Similarity NPC475933
0.9832 High Similarity NPC470158
0.9661 High Similarity NPC70973
0.9661 High Similarity NPC473889
0.9593 High Similarity NPC476977
0.958 High Similarity NPC473870
0.958 High Similarity NPC473871
0.9576 High Similarity NPC311175
0.9576 High Similarity NPC37641
0.9516 High Similarity NPC476976
0.9421 High Similarity NPC473083
0.9344 High Similarity NPC473111
0.9344 High Similarity NPC473110
0.9322 High Similarity NPC473860
0.9262 High Similarity NPC114927
0.9237 High Similarity NPC84129
0.9187 High Similarity NPC473082
0.9008 High Similarity NPC97667
0.9008 High Similarity NPC171207
0.8983 High Similarity NPC473869
0.8968 High Similarity NPC93632
0.8952 High Similarity NPC471758
0.8939 High Similarity NPC27377
0.8939 High Similarity NPC472576
0.8939 High Similarity NPC41481
0.8939 High Similarity NPC87448
0.8939 High Similarity NPC97947
0.8939 High Similarity NPC118080
0.8939 High Similarity NPC291599
0.8939 High Similarity NPC16912
0.888 High Similarity NPC45821
0.8864 High Similarity NPC275592
0.8864 High Similarity NPC90614
0.8864 High Similarity NPC100913
0.88 High Similarity NPC284022
0.879 High Similarity NPC12016
0.878 High Similarity NPC300827
0.878 High Similarity NPC473439
0.8741 High Similarity NPC188865
0.8741 High Similarity NPC95810
0.8741 High Similarity NPC70716
0.8741 High Similarity NPC475759
0.8741 High Similarity NPC472569
0.8741 High Similarity NPC25768
0.8741 High Similarity NPC472570
0.8741 High Similarity NPC470152
0.8741 High Similarity NPC163719
0.8741 High Similarity NPC11685
0.8741 High Similarity NPC241951
0.8741 High Similarity NPC95265
0.8741 High Similarity NPC125106
0.8741 High Similarity NPC57628
0.8741 High Similarity NPC476974
0.8741 High Similarity NPC472573
0.874 High Similarity NPC58061
0.872 High Similarity NPC472373
0.8702 High Similarity NPC66761
0.8702 High Similarity NPC291638
0.8702 High Similarity NPC472577
0.8702 High Similarity NPC17877
0.8702 High Similarity NPC195647
0.8676 High Similarity NPC469349
0.8676 High Similarity NPC472575
0.8676 High Similarity NPC473088
0.8676 High Similarity NPC158663
0.8676 High Similarity NPC171525
0.8676 High Similarity NPC470157
0.8676 High Similarity NPC471104
0.8676 High Similarity NPC472568
0.8676 High Similarity NPC174982
0.8676 High Similarity NPC472572
0.8676 High Similarity NPC184817
0.8676 High Similarity NPC470159
0.8676 High Similarity NPC29704
0.8676 High Similarity NPC70403
0.8676 High Similarity NPC472571
0.8676 High Similarity NPC96903
0.8676 High Similarity NPC200471
0.8676 High Similarity NPC177940
0.8676 High Similarity NPC476973
0.8667 High Similarity NPC163087
0.8626 High Similarity NPC474608
0.8615 High Similarity NPC80599
0.8613 High Similarity NPC474935
0.8603 High Similarity NPC80895
0.8603 High Similarity NPC475122
0.8603 High Similarity NPC471912
0.8594 High Similarity NPC230331
0.8582 High Similarity NPC472547
0.856 High Similarity NPC475328
0.856 High Similarity NPC473749
0.8551 High Similarity NPC281717
0.854 High Similarity NPC277053
0.854 High Similarity NPC301946
0.8537 High Similarity NPC89324
0.8525 High Similarity NPC470820
0.8496 Intermediate Similarity NPC472545
0.8496 Intermediate Similarity NPC472551
0.8489 Intermediate Similarity NPC266265
0.8489 Intermediate Similarity NPC476975
0.8489 Intermediate Similarity NPC301556
0.8489 Intermediate Similarity NPC92293
0.8489 Intermediate Similarity NPC471101
0.8489 Intermediate Similarity NPC270590
0.8456 Intermediate Similarity NPC34012
0.8456 Intermediate Similarity NPC473755
0.8456 Intermediate Similarity NPC475513
0.8444 Intermediate Similarity NPC473060
0.8444 Intermediate Similarity NPC473081
0.8444 Intermediate Similarity NPC211137
0.8444 Intermediate Similarity NPC4341
0.8444 Intermediate Similarity NPC476094
0.8444 Intermediate Similarity NPC200592
0.8444 Intermediate Similarity NPC473613
0.8444 Intermediate Similarity NPC43241
0.8444 Intermediate Similarity NPC473112
0.8444 Intermediate Similarity NPC473758
0.8444 Intermediate Similarity NPC473085
0.8444 Intermediate Similarity NPC48017
0.8444 Intermediate Similarity NPC184747
0.8444 Intermediate Similarity NPC147880
0.8444 Intermediate Similarity NPC473109
0.8433 Intermediate Similarity NPC183122
0.8433 Intermediate Similarity NPC283375
0.8433 Intermediate Similarity NPC39549
0.8429 Intermediate Similarity NPC470245
0.8429 Intermediate Similarity NPC473214
0.8425 Intermediate Similarity NPC470815
0.8406 Intermediate Similarity NPC472556
0.8382 Intermediate Similarity NPC224491
0.837 Intermediate Similarity NPC214550
0.837 Intermediate Similarity NPC210591
0.837 Intermediate Similarity NPC475652
0.8369 Intermediate Similarity NPC51602
0.8369 Intermediate Similarity NPC471103
0.8369 Intermediate Similarity NPC470153
0.8357 Intermediate Similarity NPC473215
0.8357 Intermediate Similarity NPC474564
0.8333 Intermediate Similarity NPC38696
0.8333 Intermediate Similarity NPC209851
0.8333 Intermediate Similarity NPC471139
0.8321 Intermediate Similarity NPC472546
0.8321 Intermediate Similarity NPC473443
0.8321 Intermediate Similarity NPC147561
0.832 Intermediate Similarity NPC470814
0.8308 Intermediate Similarity NPC195224
0.8298 Intermediate Similarity NPC475218
0.8298 Intermediate Similarity NPC475447
0.8298 Intermediate Similarity NPC70236
0.8298 Intermediate Similarity NPC476092
0.8293 Intermediate Similarity NPC476476
0.8273 Intermediate Similarity NPC127857
0.8261 Intermediate Similarity NPC473673
0.8261 Intermediate Similarity NPC475429
0.8261 Intermediate Similarity NPC177340
0.8261 Intermediate Similarity NPC139067
0.8261 Intermediate Similarity NPC91703
0.8261 Intermediate Similarity NPC147217
0.8261 Intermediate Similarity NPC270498
0.8261 Intermediate Similarity NPC477894
0.8261 Intermediate Similarity NPC191082
0.8261 Intermediate Similarity NPC246480
0.8258 Intermediate Similarity NPC472418
0.8244 Intermediate Similarity NPC225103
0.8231 Intermediate Similarity NPC171007
0.8231 Intermediate Similarity NPC190849
0.8214 Intermediate Similarity NPC209592
0.8214 Intermediate Similarity NPC473602
0.8214 Intermediate Similarity NPC48599
0.8214 Intermediate Similarity NPC240115
0.8201 Intermediate Similarity NPC470231
0.8201 Intermediate Similarity NPC67777
0.8201 Intermediate Similarity NPC34943
0.8201 Intermediate Similarity NPC51314
0.8194 Intermediate Similarity NPC282239
0.8194 Intermediate Similarity NPC34066
0.8188 Intermediate Similarity NPC140021
0.8182 Intermediate Similarity NPC477905
0.8182 Intermediate Similarity NPC472388
0.8182 Intermediate Similarity NPC472548
0.8182 Intermediate Similarity NPC475138
0.8175 Intermediate Similarity NPC477904
0.8175 Intermediate Similarity NPC183270
0.8169 Intermediate Similarity NPC469448
0.8156 Intermediate Similarity NPC217918
0.8156 Intermediate Similarity NPC473760
0.8143 Intermediate Similarity NPC471100
0.8143 Intermediate Similarity NPC92867
0.8143 Intermediate Similarity NPC311825
0.8143 Intermediate Similarity NPC471107
0.8138 Intermediate Similarity NPC106895
0.8116 Intermediate Similarity NPC266374
0.8112 Intermediate Similarity NPC469415
0.8099 Intermediate Similarity NPC250046
0.8099 Intermediate Similarity NPC60509
0.8099 Intermediate Similarity NPC81698
0.8092 Intermediate Similarity NPC473423
0.8085 Intermediate Similarity NPC478263

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476970 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
0.7692 Intermediate Similarity NPD7274 Clinical (unspecified phase)
0.7578 Intermediate Similarity NPD4198 Discontinued
0.7538 Intermediate Similarity NPD7741 Discontinued
0.7482 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7424 Intermediate Similarity NPD5126 Approved
0.7424 Intermediate Similarity NPD5125 Phase 3
0.7279 Intermediate Similarity NPD7236 Approved
0.7266 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD7239 Suspended
0.7143 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD8407 Phase 2
0.7081 Intermediate Similarity NPD7799 Discontinued
0.7077 Intermediate Similarity NPD7094 Approved
0.7077 Intermediate Similarity NPD6858 Approved
0.7068 Intermediate Similarity NPD7516 Approved
0.7055 Intermediate Similarity NPD7266 Discontinued
0.7042 Intermediate Similarity NPD7961 Discontinued
0.704 Intermediate Similarity NPD6647 Phase 2
0.7027 Intermediate Similarity NPD8166 Discontinued
0.7012 Intermediate Similarity NPD8368 Discontinued
0.7008 Intermediate Similarity NPD6685 Approved
0.7006 Intermediate Similarity NPD8434 Phase 2
0.6992 Remote Similarity NPD7327 Approved
0.6992 Remote Similarity NPD7328 Approved
0.6981 Remote Similarity NPD8127 Discontinued
0.698 Remote Similarity NPD6190 Approved
0.697 Remote Similarity NPD2629 Approved
0.6946 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6935 Remote Similarity NPD6648 Approved
0.6908 Remote Similarity NPD7314 Clinical (unspecified phase)
0.688 Remote Similarity NPD5344 Discontinued
0.6879 Remote Similarity NPD5736 Approved
0.6859 Remote Similarity NPD37 Approved
0.6855 Remote Similarity NPD6234 Discontinued
0.6838 Remote Similarity NPD7503 Approved
0.6835 Remote Similarity NPD4965 Approved
0.6835 Remote Similarity NPD4967 Phase 2
0.6835 Remote Similarity NPD4966 Approved
0.6824 Remote Similarity NPD8435 Approved
0.6824 Remote Similarity NPD5763 Approved
0.6824 Remote Similarity NPD8360 Approved
0.6824 Remote Similarity NPD8361 Approved
0.6824 Remote Similarity NPD5762 Approved
0.6809 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6772 Remote Similarity NPD5765 Approved
0.6769 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6767 Remote Similarity NPD6010 Discontinued
0.6759 Remote Similarity NPD4140 Approved
0.6742 Remote Similarity NPD6912 Phase 3
0.6739 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6738 Remote Similarity NPD3094 Phase 2
0.673 Remote Similarity NPD7057 Phase 3
0.673 Remote Similarity NPD7058 Phase 2
0.672 Remote Similarity NPD7638 Approved
0.6719 Remote Similarity NPD5909 Discontinued
0.6718 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6715 Remote Similarity NPD8380 Approved
0.6715 Remote Similarity NPD8379 Approved
0.6715 Remote Similarity NPD8296 Approved
0.6715 Remote Similarity NPD8335 Approved
0.6715 Remote Similarity NPD8378 Approved
0.6706 Remote Similarity NPD8424 Clinical (unspecified phase)
0.6691 Remote Similarity NPD7610 Discontinued
0.669 Remote Similarity NPD6663 Approved
0.6689 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6689 Remote Similarity NPD4628 Phase 3
0.6667 Remote Similarity NPD7639 Approved
0.6667 Remote Similarity NPD7008 Discontinued
0.6667 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5048 Discontinued
0.6667 Remote Similarity NPD7228 Approved
0.6667 Remote Similarity NPD7640 Approved
0.6667 Remote Similarity NPD7798 Approved
0.6667 Remote Similarity NPD7095 Approved
0.6642 Remote Similarity NPD8377 Approved
0.6642 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6642 Remote Similarity NPD8294 Approved
0.6622 Remote Similarity NPD7097 Phase 1
0.6621 Remote Similarity NPD3764 Approved
0.6617 Remote Similarity NPD969 Suspended
0.6613 Remote Similarity NPD6049 Phase 2
0.6613 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6599 Remote Similarity NPD5735 Approved
0.6594 Remote Similarity NPD8033 Approved
0.6593 Remote Similarity NPD5951 Approved
0.6591 Remote Similarity NPD2067 Discontinued
0.6591 Remote Similarity NPD8485 Approved
0.6587 Remote Similarity NPD4225 Approved
0.6571 Remote Similarity NPD3092 Approved
0.6565 Remote Similarity NPD6686 Approved
0.6541 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6531 Remote Similarity NPD4060 Phase 1
0.6527 Remote Similarity NPD5844 Phase 1
0.6525 Remote Similarity NPD6637 Approved
0.6513 Remote Similarity NPD6674 Discontinued
0.6512 Remote Similarity NPD8150 Discontinued
0.6512 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6509 Remote Similarity NPD7240 Approved
0.6489 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6486 Remote Similarity NPD5124 Phase 1
0.6486 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6486 Remote Similarity NPD6355 Discontinued
0.648 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6474 Remote Similarity NPD6273 Approved
0.6471 Remote Similarity NPD7982 Clinical (unspecified phase)
0.6463 Remote Similarity NPD7199 Phase 2
0.6457 Remote Similarity NPD5926 Approved
0.6429 Remote Similarity NPD3095 Discontinued
0.642 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6419 Remote Similarity NPD3620 Phase 2
0.6419 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6417 Remote Similarity NPD5734 Clinical (unspecified phase)
0.641 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6408 Remote Similarity NPD7507 Approved
0.6407 Remote Similarity NPD7473 Discontinued
0.6406 Remote Similarity NPD2066 Phase 3
0.6403 Remote Similarity NPD3091 Approved
0.64 Remote Similarity NPD41 Approved
0.64 Remote Similarity NPD5886 Approved
0.64 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6398 Remote Similarity NPD7819 Suspended
0.6398 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6395 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6392 Remote Similarity NPD1653 Approved
0.6391 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6389 Remote Similarity NPD7319 Approved
0.6386 Remote Similarity NPD7184 Clinical (unspecified phase)
0.638 Remote Similarity NPD7075 Discontinued
0.6377 Remote Similarity NPD694 Clinical (unspecified phase)
0.6374 Remote Similarity NPD7497 Discontinued
0.6364 Remote Similarity NPD4110 Phase 3
0.6364 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6364 Remote Similarity NPD5327 Phase 3
0.6364 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6357 Remote Similarity NPD5691 Approved
0.6352 Remote Similarity NPD7458 Discontinued
0.6351 Remote Similarity NPD6233 Phase 2
0.635 Remote Similarity NPD690 Clinical (unspecified phase)
0.6346 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6345 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6333 Remote Similarity NPD6353 Approved
0.6327 Remote Similarity NPD3027 Phase 3
0.6325 Remote Similarity NPD6232 Discontinued
0.6319 Remote Similarity NPD8651 Approved
0.6319 Remote Similarity NPD6696 Suspended
0.6316 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6312 Remote Similarity NPD6599 Discontinued
0.6312 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6312 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6312 Remote Similarity NPD4626 Approved
0.6311 Remote Similarity NPD1282 Approved
0.6306 Remote Similarity NPD7446 Clinical (unspecified phase)
0.6306 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6304 Remote Similarity NPD7115 Discovery
0.6304 Remote Similarity NPD7157 Approved
0.6301 Remote Similarity NPD2861 Phase 2
0.6299 Remote Similarity NPD1652 Phase 2
0.6299 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6296 Remote Similarity NPD5761 Phase 2
0.6296 Remote Similarity NPD8455 Phase 2
0.6296 Remote Similarity NPD5760 Phase 2
0.629 Remote Similarity NPD7838 Discovery
0.6284 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6284 Remote Similarity NPD6798 Discontinued
0.6275 Remote Similarity NPD6004 Phase 3
0.6275 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6275 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6275 Remote Similarity NPD6002 Phase 3
0.6275 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6275 Remote Similarity NPD6005 Phase 3
0.6269 Remote Similarity NPD2182 Approved
0.6268 Remote Similarity NPD3496 Discontinued
0.626 Remote Similarity NPD1929 Approved
0.626 Remote Similarity NPD1931 Clinical (unspecified phase)
0.626 Remote Similarity NPD1930 Approved
0.6259 Remote Similarity NPD4908 Phase 1
0.6259 Remote Similarity NPD7055 Discontinued
0.6258 Remote Similarity NPD7003 Approved
0.625 Remote Similarity NPD8397 Clinical (unspecified phase)
0.625 Remote Similarity NPD3971 Phase 1
0.625 Remote Similarity NPD6591 Clinical (unspecified phase)
0.625 Remote Similarity NPD7305 Phase 1
0.6243 Remote Similarity NPD8312 Approved
0.6243 Remote Similarity NPD8313 Approved
0.6242 Remote Similarity NPD8032 Phase 2
0.6233 Remote Similarity NPD4624 Approved
0.6228 Remote Similarity NPD7229 Phase 3
0.6226 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6225 Remote Similarity NPD6653 Approved
0.6224 Remote Similarity NPD4806 Approved
0.6224 Remote Similarity NPD4807 Approved
0.6221 Remote Similarity NPD6764 Approved
0.6221 Remote Similarity NPD6765 Approved
0.6221 Remote Similarity NPD6559 Discontinued
0.6214 Remote Similarity NPD6065 Approved
0.6211 Remote Similarity NPD4380 Phase 2
0.6211 Remote Similarity NPD7028 Phase 2
0.6209 Remote Similarity NPD6099 Approved
0.6209 Remote Similarity NPD2438 Suspended
0.6209 Remote Similarity NPD6100 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3394869
ZINC  

Physicochemical Properties

Molecular Weight:  558.25
ALogP:  -0.7165
MLogP:  3.66
XLogP:  5.772
# Rotatable Bonds:  18
Polar Surface Area:  134.66
# H-Bond Aceptor:  10
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  40

Download Data

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