Natural Product: NPC476971

Natural Product ID:  NPC476971
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H38O11
Standard InCHIKey:  PVKRLWLUFLRCHV-PVXREPHISA-N
Standard InCHI:  InChI=1S/C30H38O11/c1-17(31)37-16-29-21(38-18(2)32)14-15-28(6,36)30(29)25(39-19(3)33)23(27(4,5)41-30)24(35)26(29)40-22(34)13-12-20-10-8-7-9-11-20/h7-13,21,23-26,35-36H,14-16H2,1-6H3/b13-12+/t21-,23+,24-,25+,26-,28-,29-,30-/m0/s1
Canonical SMILES:  CC(=O)OC[C@]12[C@H](CC[C@]([C@@]32OC([C@H]([C@@H]([C@@H]1OC(=O)/C=C/c1ccccc1)O)[C@H]3OC(=O)C)(C)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 NPC476971 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 NPC476972
0.9916 High Similarity NPC470158
0.9916 High Similarity NPC476970
0.9916 High Similarity NPC475933
0.9664 High Similarity NPC473871
0.9664 High Similarity NPC473870
0.9597 High Similarity NPC476976
0.958 High Similarity NPC70973
0.958 High Similarity NPC473889
0.9516 High Similarity NPC476977
0.9496 High Similarity NPC311175
0.9496 High Similarity NPC37641
0.9344 High Similarity NPC473083
0.9268 High Similarity NPC473111
0.9268 High Similarity NPC473110
0.9244 High Similarity NPC473860
0.9187 High Similarity NPC114927
0.916 High Similarity NPC84129
0.9113 High Similarity NPC473082
0.9032 High Similarity NPC471758
0.9015 High Similarity NPC87448
0.9015 High Similarity NPC291599
0.9015 High Similarity NPC118080
0.9015 High Similarity NPC27377
0.9015 High Similarity NPC97947
0.9015 High Similarity NPC41481
0.9015 High Similarity NPC472576
0.896 High Similarity NPC45821
0.8939 High Similarity NPC275592
0.8939 High Similarity NPC97667
0.8939 High Similarity NPC90614
0.8939 High Similarity NPC100913
0.8939 High Similarity NPC171207
0.8908 High Similarity NPC473869
0.8898 High Similarity NPC93632
0.8872 High Similarity NPC16912
0.8871 High Similarity NPC12016
0.8819 High Similarity NPC58061
0.8815 High Similarity NPC470152
0.8815 High Similarity NPC241951
0.8815 High Similarity NPC475759
0.88 High Similarity NPC472373
0.875 High Similarity NPC472568
0.875 High Similarity NPC171525
0.875 High Similarity NPC158663
0.875 High Similarity NPC470159
0.875 High Similarity NPC70403
0.875 High Similarity NPC96903
0.875 High Similarity NPC473088
0.875 High Similarity NPC472575
0.875 High Similarity NPC29704
0.875 High Similarity NPC476973
0.875 High Similarity NPC184817
0.875 High Similarity NPC470157
0.875 High Similarity NPC469349
0.875 High Similarity NPC177940
0.875 High Similarity NPC472572
0.875 High Similarity NPC471104
0.875 High Similarity NPC200471
0.875 High Similarity NPC472571
0.875 High Similarity NPC174982
0.8741 High Similarity NPC163087
0.873 High Similarity NPC284022
0.871 High Similarity NPC300827
0.871 High Similarity NPC473439
0.8692 High Similarity NPC80599
0.8676 High Similarity NPC70716
0.8676 High Similarity NPC125106
0.8676 High Similarity NPC57628
0.8676 High Similarity NPC95810
0.8676 High Similarity NPC472569
0.8676 High Similarity NPC476974
0.8676 High Similarity NPC472570
0.8676 High Similarity NPC95265
0.8676 High Similarity NPC11685
0.8676 High Similarity NPC472573
0.8676 High Similarity NPC188865
0.8676 High Similarity NPC25768
0.8676 High Similarity NPC163719
0.8676 High Similarity NPC475122
0.8672 High Similarity NPC230331
0.8657 High Similarity NPC472547
0.864 High Similarity NPC475328
0.8636 High Similarity NPC291638
0.8636 High Similarity NPC195647
0.8636 High Similarity NPC472577
0.8636 High Similarity NPC17877
0.8636 High Similarity NPC66761
0.8613 High Similarity NPC301946
0.8613 High Similarity NPC277053
0.8607 High Similarity NPC470820
0.8561 High Similarity NPC301556
0.8561 High Similarity NPC270590
0.8561 High Similarity NPC92293
0.8561 High Similarity NPC476975
0.8561 High Similarity NPC474608
0.8561 High Similarity NPC471101
0.8561 High Similarity NPC266265
0.8551 High Similarity NPC474935
0.854 High Similarity NPC471912
0.854 High Similarity NPC80895
0.8529 High Similarity NPC34012
0.8529 High Similarity NPC475513
0.8529 High Similarity NPC473755
0.8507 High Similarity NPC39549
0.8504 High Similarity NPC470815
0.85 High Similarity NPC470245
0.85 High Similarity NPC473214
0.8492 Intermediate Similarity NPC473749
0.8489 Intermediate Similarity NPC281717
0.8478 Intermediate Similarity NPC472556
0.8468 Intermediate Similarity NPC89324
0.844 Intermediate Similarity NPC470153
0.844 Intermediate Similarity NPC471103
0.8433 Intermediate Similarity NPC472545
0.8433 Intermediate Similarity NPC472551
0.8429 Intermediate Similarity NPC473215
0.8429 Intermediate Similarity NPC474564
0.8406 Intermediate Similarity NPC471139
0.8406 Intermediate Similarity NPC38696
0.8397 Intermediate Similarity NPC473443
0.8382 Intermediate Similarity NPC211137
0.8382 Intermediate Similarity NPC473085
0.8382 Intermediate Similarity NPC4341
0.8382 Intermediate Similarity NPC473060
0.8382 Intermediate Similarity NPC48017
0.8382 Intermediate Similarity NPC200592
0.8382 Intermediate Similarity NPC473613
0.8382 Intermediate Similarity NPC147880
0.8382 Intermediate Similarity NPC473081
0.8382 Intermediate Similarity NPC184747
0.8382 Intermediate Similarity NPC476094
0.8382 Intermediate Similarity NPC473109
0.8382 Intermediate Similarity NPC473112
0.8382 Intermediate Similarity NPC43241
0.8382 Intermediate Similarity NPC473758
0.837 Intermediate Similarity NPC183122
0.837 Intermediate Similarity NPC283375
0.8369 Intermediate Similarity NPC70236
0.8369 Intermediate Similarity NPC476092
0.8369 Intermediate Similarity NPC475218
0.8369 Intermediate Similarity NPC475447
0.8333 Intermediate Similarity NPC91703
0.8333 Intermediate Similarity NPC477894
0.8321 Intermediate Similarity NPC225103
0.8321 Intermediate Similarity NPC224491
0.831 Intermediate Similarity NPC51602
0.8309 Intermediate Similarity NPC210591
0.8309 Intermediate Similarity NPC475652
0.8309 Intermediate Similarity NPC214550
0.8308 Intermediate Similarity NPC190849
0.8308 Intermediate Similarity NPC171007
0.8286 Intermediate Similarity NPC240115
0.8286 Intermediate Similarity NPC473602
0.8273 Intermediate Similarity NPC34943
0.8271 Intermediate Similarity NPC209851
0.8264 Intermediate Similarity NPC34066
0.8261 Intermediate Similarity NPC140021
0.8261 Intermediate Similarity NPC472546
0.8258 Intermediate Similarity NPC147561
0.8258 Intermediate Similarity NPC475138
0.8258 Intermediate Similarity NPC472388
0.8254 Intermediate Similarity NPC470814
0.8252 Intermediate Similarity NPC477905
0.8252 Intermediate Similarity NPC472548
0.8244 Intermediate Similarity NPC195224
0.8239 Intermediate Similarity NPC469448
0.8227 Intermediate Similarity NPC217918
0.8227 Intermediate Similarity NPC473760
0.8226 Intermediate Similarity NPC476476
0.8214 Intermediate Similarity NPC311825
0.8214 Intermediate Similarity NPC127857
0.8214 Intermediate Similarity NPC92867
0.8207 Intermediate Similarity NPC106895
0.8201 Intermediate Similarity NPC246480
0.8201 Intermediate Similarity NPC473673
0.8201 Intermediate Similarity NPC475429
0.8201 Intermediate Similarity NPC147217
0.8201 Intermediate Similarity NPC139067
0.8201 Intermediate Similarity NPC191082
0.8201 Intermediate Similarity NPC270498
0.8201 Intermediate Similarity NPC177340
0.8195 Intermediate Similarity NPC472418
0.8182 Intermediate Similarity NPC469415
0.8169 Intermediate Similarity NPC60509
0.8169 Intermediate Similarity NPC81698
0.8169 Intermediate Similarity NPC250046
0.8156 Intermediate Similarity NPC478263
0.8156 Intermediate Similarity NPC48599
0.8156 Intermediate Similarity NPC209592
0.8156 Intermediate Similarity NPC20255
0.8143 Intermediate Similarity NPC470231
0.8143 Intermediate Similarity NPC51314
0.8143 Intermediate Similarity NPC67777
0.8138 Intermediate Similarity NPC282239
0.8138 Intermediate Similarity NPC472549
0.8138 Intermediate Similarity NPC469730
0.8138 Intermediate Similarity NPC132599
0.8138 Intermediate Similarity NPC21410
0.8138 Intermediate Similarity NPC473632

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476971 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
0.7762 Intermediate Similarity NPD7274 Clinical (unspecified phase)
0.7615 Intermediate Similarity NPD7741 Discontinued
0.7554 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7519 Intermediate Similarity NPD4198 Discontinued
0.75 Intermediate Similarity NPD5126 Approved
0.75 Intermediate Similarity NPD5125 Phase 3
0.7347 Intermediate Similarity NPD7236 Approved
0.7219 Intermediate Similarity NPD7239 Suspended
0.7214 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7205 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD8407 Phase 2
0.7143 Intermediate Similarity NPD7516 Approved
0.7143 Intermediate Similarity NPD7799 Discontinued
0.7123 Intermediate Similarity NPD7266 Discontinued
0.712 Intermediate Similarity NPD6647 Phase 2
0.7087 Intermediate Similarity NPD6685 Approved
0.7073 Intermediate Similarity NPD8368 Discontinued
0.7068 Intermediate Similarity NPD7327 Approved
0.7068 Intermediate Similarity NPD7328 Approved
0.7066 Intermediate Similarity NPD8434 Phase 2
0.7047 Intermediate Similarity NPD6190 Approved
0.7045 Intermediate Similarity NPD2629 Approved
0.7044 Intermediate Similarity NPD8127 Discontinued
0.7023 Intermediate Similarity NPD7094 Approved
0.7023 Intermediate Similarity NPD6858 Approved
0.6993 Remote Similarity NPD7961 Discontinued
0.698 Remote Similarity NPD8166 Discontinued
0.696 Remote Similarity NPD5344 Discontinued
0.6923 Remote Similarity NPD37 Approved
0.6912 Remote Similarity NPD7503 Approved
0.6905 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6899 Remote Similarity NPD4967 Phase 2
0.6899 Remote Similarity NPD4965 Approved
0.6899 Remote Similarity NPD4966 Approved
0.6892 Remote Similarity NPD5763 Approved
0.6892 Remote Similarity NPD5762 Approved
0.6882 Remote Similarity NPD8360 Approved
0.6882 Remote Similarity NPD8361 Approved
0.6882 Remote Similarity NPD8435 Approved
0.688 Remote Similarity NPD6648 Approved
0.6879 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6863 Remote Similarity NPD7314 Clinical (unspecified phase)
0.685 Remote Similarity NPD5765 Approved
0.6846 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6842 Remote Similarity NPD6010 Discontinued
0.6831 Remote Similarity NPD5736 Approved
0.6828 Remote Similarity NPD4140 Approved
0.6818 Remote Similarity NPD6912 Phase 3
0.6813 Remote Similarity NPD6234 Discontinued
0.6809 Remote Similarity NPD3094 Phase 2
0.68 Remote Similarity NPD7638 Approved
0.6792 Remote Similarity NPD7057 Phase 3
0.6792 Remote Similarity NPD7058 Phase 2
0.6788 Remote Similarity NPD8380 Approved
0.6788 Remote Similarity NPD8296 Approved
0.6788 Remote Similarity NPD8379 Approved
0.6788 Remote Similarity NPD8335 Approved
0.6788 Remote Similarity NPD8378 Approved
0.6765 Remote Similarity NPD8424 Clinical (unspecified phase)
0.6755 Remote Similarity NPD4628 Phase 3
0.6746 Remote Similarity NPD7639 Approved
0.6746 Remote Similarity NPD7640 Approved
0.6744 Remote Similarity NPD5048 Discontinued
0.6742 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6727 Remote Similarity NPD7228 Approved
0.6716 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6715 Remote Similarity NPD8377 Approved
0.6715 Remote Similarity NPD8294 Approved
0.6691 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5735 Approved
0.6667 Remote Similarity NPD5909 Discontinued
0.6667 Remote Similarity NPD4225 Approved
0.6667 Remote Similarity NPD8033 Approved
0.6648 Remote Similarity NPD8485 Approved
0.6645 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6644 Remote Similarity NPD6663 Approved
0.6643 Remote Similarity NPD3092 Approved
0.6642 Remote Similarity NPD7610 Discontinued
0.6641 Remote Similarity NPD6686 Approved
0.6621 Remote Similarity NPD7095 Approved
0.6621 Remote Similarity NPD7008 Discontinued
0.6614 Remote Similarity NPD7798 Approved
0.6589 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6587 Remote Similarity NPD5844 Phase 1
0.6579 Remote Similarity NPD6674 Discontinued
0.6577 Remote Similarity NPD7097 Phase 1
0.6575 Remote Similarity NPD3764 Approved
0.657 Remote Similarity NPD8150 Discontinued
0.6568 Remote Similarity NPD7240 Approved
0.6567 Remote Similarity NPD969 Suspended
0.656 Remote Similarity NPD6048 Clinical (unspecified phase)
0.656 Remote Similarity NPD6049 Phase 2
0.6554 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6554 Remote Similarity NPD5124 Phase 1
0.6544 Remote Similarity NPD5951 Approved
0.6541 Remote Similarity NPD2067 Discontinued
0.6538 Remote Similarity NPD6273 Approved
0.6536 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6536 Remote Similarity NPD7982 Clinical (unspecified phase)
0.6524 Remote Similarity NPD7199 Phase 2
0.65 Remote Similarity NPD3095 Discontinued
0.6493 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6486 Remote Similarity NPD3620 Phase 2
0.6486 Remote Similarity NPD4060 Phase 1
0.6486 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6479 Remote Similarity NPD7507 Approved
0.6479 Remote Similarity NPD6637 Approved
0.6475 Remote Similarity NPD3091 Approved
0.6474 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6467 Remote Similarity NPD5886 Approved
0.6467 Remote Similarity NPD41 Approved
0.6463 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6458 Remote Similarity NPD7319 Approved
0.6456 Remote Similarity NPD1653 Approved
0.6449 Remote Similarity NPD694 Clinical (unspecified phase)
0.6443 Remote Similarity NPD6355 Discontinued
0.6439 Remote Similarity NPD5954 Clinical (unspecified phase)
0.642 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6414 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6406 Remote Similarity NPD5926 Approved
0.6395 Remote Similarity NPD3027 Phase 3
0.6391 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6389 Remote Similarity NPD8651 Approved
0.638 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6377 Remote Similarity NPD7157 Approved
0.6377 Remote Similarity NPD7115 Discovery
0.6371 Remote Similarity NPD7838 Discovery
0.6369 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6369 Remote Similarity NPD7473 Discontinued
0.6364 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6364 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1652 Phase 2
0.6358 Remote Similarity NPD8455 Phase 2
0.6358 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6358 Remote Similarity NPD7819 Suspended
0.6358 Remote Similarity NPD5760 Phase 2
0.6358 Remote Similarity NPD5761 Phase 2
0.6357 Remote Similarity NPD2066 Phase 3
0.6349 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6347 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6343 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6341 Remote Similarity NPD7075 Discontinued
0.634 Remote Similarity NPD6006 Clinical (unspecified phase)
0.634 Remote Similarity NPD6003 Clinical (unspecified phase)
0.634 Remote Similarity NPD6002 Phase 3
0.634 Remote Similarity NPD6005 Phase 3
0.634 Remote Similarity NPD6004 Phase 3
0.6339 Remote Similarity NPD7497 Discontinued
0.6323 Remote Similarity NPD4110 Phase 3
0.6323 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6319 Remote Similarity NPD5327 Phase 3
0.6316 Remote Similarity NPD7305 Phase 1
0.6312 Remote Similarity NPD5691 Approved
0.6312 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6312 Remote Similarity NPD7458 Discontinued
0.6309 Remote Similarity NPD6233 Phase 2
0.6306 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6304 Remote Similarity NPD690 Clinical (unspecified phase)
0.6301 Remote Similarity NPD8313 Approved
0.6301 Remote Similarity NPD8312 Approved
0.6291 Remote Similarity NPD6653 Approved
0.6291 Remote Similarity NPD6353 Approved
0.6287 Remote Similarity NPD6232 Discontinued
0.6279 Remote Similarity NPD6765 Approved
0.6279 Remote Similarity NPD6764 Approved
0.6279 Remote Similarity NPD6559 Discontinued
0.6276 Remote Similarity NPD6696 Suspended
0.6273 Remote Similarity NPD4380 Phase 2
0.6273 Remote Similarity NPD6599 Discontinued
0.6268 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6268 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6268 Remote Similarity NPD4626 Approved
0.6267 Remote Similarity NPD1613 Approved
0.6267 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6266 Remote Similarity NPD7446 Clinical (unspecified phase)
0.626 Remote Similarity NPD7632 Discontinued
0.626 Remote Similarity NPD1282 Approved
0.6259 Remote Similarity NPD2861 Phase 2
0.6243 Remote Similarity NPD8462 Phase 1
0.6242 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6242 Remote Similarity NPD6798 Discontinued
0.6242 Remote Similarity NPD5058 Phase 3
0.6242 Remote Similarity NPD7985 Registered
0.6241 Remote Similarity NPD6319 Approved
0.6234 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6224 Remote Similarity NPD3496 Discontinued
0.6222 Remote Similarity NPD2182 Approved
0.622 Remote Similarity NPD5402 Approved
0.6218 Remote Similarity NPD7003 Approved
0.6216 Remote Similarity NPD7055 Discontinued
0.6216 Remote Similarity NPD4908 Phase 1
0.6215 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6212 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6212 Remote Similarity NPD5700 Clinical (unspecified phase)
0.6212 Remote Similarity NPD1930 Approved
0.6212 Remote Similarity NPD1929 Approved
0.6211 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6209 Remote Similarity NPD7033 Discontinued
0.6207 Remote Similarity NPD7876 Discontinued

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3394870
ZINC  

Physicochemical Properties

Molecular Weight:  574.24
ALogP:  -1.4828
MLogP:  3.55
XLogP:  4.742
# Rotatable Bonds:  19
Polar Surface Area:  154.89
# H-Bond Aceptor:  11
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  41

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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