Natural Product: NPC75443

Natural Product ID:  NPC75443
Common Name:   Labiatin C
IUPAC Name:  
Synonyms:   Labiatin C
Molecular Formula:   C26H40O8
Standard InCHIKey:  ZRFWYDWQAADALN-HTJLZVHASA-N
Standard InCHI:  InChI=1S/C26H40O8/c1-13(2)18-12-21(31-15(4)27)26(8,34-17(6)29)23-20-11-14(3)19(30)9-10-25(7,33-16(5)28)24(32-20)22(18)23/h13,18-24,30H,3,9-12H2,1-2,4-8H3/t18-,19+,20-,21+,22-,23-,24-,25-,26-/m0/s1
Canonical SMILES:  CC(=O)O[C@@H]1C[C@@H](C(C)C)[C@H]2[C@@H]([C@@]1(C)OC(=O)C)[C@@H]1CC(=C)[C@@H](CC[C@]([C@H]2O1)(C)OC(=O)C)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
NPO32470 octocorallia sp. Species NA Eukaryota PMID[21970540]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 16000 nM 24565573

  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 NPC75443 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 NPC470260
0.9756 High Similarity NPC475684
0.9647 High Similarity NPC91251
0.9643 High Similarity NPC161560
0.9639 High Similarity NPC44538
0.9529 High Similarity NPC312471
0.9529 High Similarity NPC471378
0.9524 High Similarity NPC476723
0.9524 High Similarity NPC92370
0.9524 High Similarity NPC476724
0.9412 High Similarity NPC291875
0.9398 High Similarity NPC471379
0.9398 High Similarity NPC196911
0.939 High Similarity NPC5958
0.9195 High Similarity NPC122057
0.9146 High Similarity NPC77003
0.8977 High Similarity NPC312805
0.8941 High Similarity NPC476725
0.8929 High Similarity NPC127917
0.8916 High Similarity NPC118116
0.8706 High Similarity NPC239308
0.8621 High Similarity NPC322922
0.8621 High Similarity NPC321812
0.8588 High Similarity NPC103171
0.8556 High Similarity NPC8729
0.8511 High Similarity NPC272223
0.8478 Intermediate Similarity NPC476720
0.8454 Intermediate Similarity NPC470263
0.8333 Intermediate Similarity NPC264610
0.8333 Intermediate Similarity NPC43463
0.8313 Intermediate Similarity NPC293223
0.8313 Intermediate Similarity NPC329626
0.8313 Intermediate Similarity NPC136424
0.8298 Intermediate Similarity NPC473244
0.8298 Intermediate Similarity NPC111348
0.828 Intermediate Similarity NPC241047
0.8256 Intermediate Similarity NPC211049
0.8222 Intermediate Similarity NPC309656
0.8202 Intermediate Similarity NPC214315
0.8193 Intermediate Similarity NPC36479
0.8191 Intermediate Similarity NPC306797
0.8191 Intermediate Similarity NPC292718
0.8191 Intermediate Similarity NPC169270
0.8191 Intermediate Similarity NPC111834
0.8152 Intermediate Similarity NPC208839
0.814 Intermediate Similarity NPC186594
0.8118 Intermediate Similarity NPC252483
0.8118 Intermediate Similarity NPC191345
0.8046 Intermediate Similarity NPC116320
0.8046 Intermediate Similarity NPC119922
0.8 Intermediate Similarity NPC284194
0.8 Intermediate Similarity NPC471765
0.8 Intermediate Similarity NPC211810
0.8 Intermediate Similarity NPC221801
0.8 Intermediate Similarity NPC476719
0.798 Intermediate Similarity NPC473543
0.7979 Intermediate Similarity NPC472360
0.7979 Intermediate Similarity NPC472416
0.7957 Intermediate Similarity NPC41838
0.7957 Intermediate Similarity NPC165180
0.7957 Intermediate Similarity NPC219516
0.7955 Intermediate Similarity NPC216800
0.7938 Intermediate Similarity NPC188968
0.7917 Intermediate Similarity NPC472998
0.7917 Intermediate Similarity NPC274793
0.7895 Intermediate Similarity NPC292178
0.7895 Intermediate Similarity NPC86893
0.7889 Intermediate Similarity NPC164424
0.7879 Intermediate Similarity NPC471467
0.7879 Intermediate Similarity NPC61442
0.7879 Intermediate Similarity NPC473523
0.7872 Intermediate Similarity NPC26046
0.7857 Intermediate Similarity NPC144486
0.7857 Intermediate Similarity NPC472554
0.7857 Intermediate Similarity NPC49532
0.7849 Intermediate Similarity NPC194485
0.7849 Intermediate Similarity NPC53890
0.7849 Intermediate Similarity NPC153853
0.7849 Intermediate Similarity NPC219937
0.7849 Intermediate Similarity NPC123252
0.7835 Intermediate Similarity NPC469725
0.7826 Intermediate Similarity NPC160304
0.7812 Intermediate Similarity NPC472995
0.7802 Intermediate Similarity NPC279260
0.7789 Intermediate Similarity NPC476722
0.7778 Intermediate Similarity NPC472552
0.7778 Intermediate Similarity NPC299963
0.7778 Intermediate Similarity NPC476471
0.7778 Intermediate Similarity NPC470972
0.7778 Intermediate Similarity NPC31085
0.7778 Intermediate Similarity NPC475344
0.7755 Intermediate Similarity NPC38855
0.7755 Intermediate Similarity NPC475877
0.7753 Intermediate Similarity NPC477446
0.7753 Intermediate Similarity NPC477447
0.7753 Intermediate Similarity NPC470155
0.7742 Intermediate Similarity NPC246028
0.7742 Intermediate Similarity NPC194642
0.7738 Intermediate Similarity NPC476718
0.7732 Intermediate Similarity NPC254121
0.7732 Intermediate Similarity NPC120446
0.7717 Intermediate Similarity NPC471377
0.7708 Intermediate Similarity NPC469583
0.77 Intermediate Similarity NPC475623
0.77 Intermediate Similarity NPC475334
0.77 Intermediate Similarity NPC473694
0.77 Intermediate Similarity NPC474124
0.7692 Intermediate Similarity NPC93616
0.7692 Intermediate Similarity NPC157476
0.7684 Intermediate Similarity NPC147272
0.7677 Intermediate Similarity NPC475617
0.7677 Intermediate Similarity NPC98225
0.766 Intermediate Similarity NPC10274
0.766 Intermediate Similarity NPC220216
0.766 Intermediate Similarity NPC48732
0.7647 Intermediate Similarity NPC470170
0.7647 Intermediate Similarity NPC471205
0.7647 Intermediate Similarity NPC470169
0.764 Intermediate Similarity NPC470154
0.764 Intermediate Similarity NPC470156
0.7629 Intermediate Similarity NPC472996
0.7629 Intermediate Similarity NPC284518
0.7629 Intermediate Similarity NPC129569
0.7629 Intermediate Similarity NPC475304
0.7629 Intermediate Similarity NPC256227
0.7629 Intermediate Similarity NPC472997
0.7624 Intermediate Similarity NPC181104
0.7624 Intermediate Similarity NPC288502
0.7624 Intermediate Similarity NPC121518
0.7624 Intermediate Similarity NPC103298
0.7624 Intermediate Similarity NPC475331
0.7624 Intermediate Similarity NPC80809
0.7624 Intermediate Similarity NPC475335
0.7624 Intermediate Similarity NPC201144
0.7609 Intermediate Similarity NPC228593
0.7609 Intermediate Similarity NPC235196
0.7609 Intermediate Similarity NPC246347
0.7604 Intermediate Similarity NPC476716
0.7604 Intermediate Similarity NPC182826
0.7604 Intermediate Similarity NPC178949
0.7604 Intermediate Similarity NPC105375
0.7604 Intermediate Similarity NPC96736
0.7604 Intermediate Similarity NPC3359
0.7604 Intermediate Similarity NPC39453
0.76 Intermediate Similarity NPC177701
0.76 Intermediate Similarity NPC165578
0.7582 Intermediate Similarity NPC102048
0.7579 Intermediate Similarity NPC124374
0.7579 Intermediate Similarity NPC473675
0.7579 Intermediate Similarity NPC130840
0.7576 Intermediate Similarity NPC79303
0.7573 Intermediate Similarity NPC217921
0.7573 Intermediate Similarity NPC38948
0.7573 Intermediate Similarity NPC128795
0.7573 Intermediate Similarity NPC135015
0.7573 Intermediate Similarity NPC48548
0.7556 Intermediate Similarity NPC472504
0.7553 Intermediate Similarity NPC261320
0.7551 Intermediate Similarity NPC474395
0.7551 Intermediate Similarity NPC473963
0.7551 Intermediate Similarity NPC475033
0.7551 Intermediate Similarity NPC475032
0.7549 Intermediate Similarity NPC60315
0.7549 Intermediate Similarity NPC470980
0.7549 Intermediate Similarity NPC165405
0.7549 Intermediate Similarity NPC470767
0.7549 Intermediate Similarity NPC470763
0.7528 Intermediate Similarity NPC472943
0.7528 Intermediate Similarity NPC472951
0.7527 Intermediate Similarity NPC166857
0.7526 Intermediate Similarity NPC259042
0.7526 Intermediate Similarity NPC276110
0.7526 Intermediate Similarity NPC157686
0.7525 Intermediate Similarity NPC72842
0.7525 Intermediate Similarity NPC99510
0.7525 Intermediate Similarity NPC474575
0.7524 Intermediate Similarity NPC17791
0.75 Intermediate Similarity NPC476132
0.75 Intermediate Similarity NPC473570
0.75 Intermediate Similarity NPC206618
0.75 Intermediate Similarity NPC11974
0.75 Intermediate Similarity NPC475586
0.75 Intermediate Similarity NPC52755
0.75 Intermediate Similarity NPC235920
0.75 Intermediate Similarity NPC40728
0.75 Intermediate Similarity NPC96784
0.75 Intermediate Similarity NPC154906
0.75 Intermediate Similarity NPC316974
0.75 Intermediate Similarity NPC308824
0.75 Intermediate Similarity NPC476715
0.75 Intermediate Similarity NPC99653
0.7476 Intermediate Similarity NPC88013
0.7476 Intermediate Similarity NPC125423
0.7476 Intermediate Similarity NPC475781
0.7475 Intermediate Similarity NPC470067
0.7475 Intermediate Similarity NPC470066
0.7475 Intermediate Similarity NPC477875
0.7475 Intermediate Similarity NPC470068
0.7475 Intermediate Similarity NPC477876
0.7475 Intermediate Similarity NPC247233

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC75443 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
0.75 Intermediate Similarity NPD5344 Discontinued
0.7228 Intermediate Similarity NPD6648 Approved
0.6961 Remote Similarity NPD4225 Approved
0.6893 Remote Similarity NPD7639 Approved
0.6893 Remote Similarity NPD7640 Approved
0.6804 Remote Similarity NPD7524 Approved
0.6796 Remote Similarity NPD7638 Approved
0.6759 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6757 Remote Similarity NPD8133 Approved
0.6754 Remote Similarity NPD7516 Approved
0.6705 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6697 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7328 Approved
0.6667 Remote Similarity NPD7327 Approved
0.6638 Remote Similarity NPD8033 Approved
0.6636 Remote Similarity NPD5955 Clinical (unspecified phase)
0.66 Remote Similarity NPD3168 Discontinued
0.66 Remote Similarity NPD7838 Discovery
0.66 Remote Similarity NPD46 Approved
0.66 Remote Similarity NPD6698 Approved
0.6562 Remote Similarity NPD6695 Phase 3
0.6552 Remote Similarity NPD8294 Approved
0.6552 Remote Similarity NPD8377 Approved
0.6545 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6535 Remote Similarity NPD8035 Phase 2
0.6535 Remote Similarity NPD8034 Phase 2
0.6535 Remote Similarity NPD7983 Approved
0.6496 Remote Similarity NPD8335 Approved
0.6496 Remote Similarity NPD8380 Approved
0.6496 Remote Similarity NPD8379 Approved
0.6496 Remote Similarity NPD8378 Approved
0.6496 Remote Similarity NPD8296 Approved
0.6471 Remote Similarity NPD5778 Approved
0.6471 Remote Similarity NPD5779 Approved
0.6465 Remote Similarity NPD4250 Approved
0.6465 Remote Similarity NPD4251 Approved
0.6455 Remote Similarity NPD6686 Approved
0.6449 Remote Similarity NPD7632 Discontinued
0.6429 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6421 Remote Similarity NPD7525 Registered
0.6395 Remote Similarity NPD371 Approved
0.6373 Remote Similarity NPD7637 Suspended
0.6372 Remote Similarity NPD8297 Approved
0.6364 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6364 Remote Similarity NPD4249 Approved
0.6356 Remote Similarity NPD8513 Phase 3
0.6356 Remote Similarity NPD8515 Approved
0.6356 Remote Similarity NPD8517 Approved
0.6356 Remote Similarity NPD8516 Approved
0.6356 Remote Similarity NPD7503 Approved
0.6321 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6311 Remote Similarity NPD6399 Phase 3
0.63 Remote Similarity NPD7750 Discontinued
0.6296 Remote Similarity NPD3653 Clinical (unspecified phase)
0.6293 Remote Similarity NPD7115 Discovery
0.6283 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6281 Remote Similarity NPD7507 Approved
0.6273 Remote Similarity NPD5739 Approved
0.6273 Remote Similarity NPD6402 Approved
0.6273 Remote Similarity NPD7128 Approved
0.6273 Remote Similarity NPD6675 Approved
0.6271 Remote Similarity NPD6319 Approved
0.625 Remote Similarity NPD6373 Approved
0.625 Remote Similarity NPD4822 Approved
0.625 Remote Similarity NPD5790 Clinical (unspecified phase)
0.625 Remote Similarity NPD4821 Approved
0.625 Remote Similarity NPD4820 Approved
0.625 Remote Similarity NPD6931 Approved
0.625 Remote Similarity NPD6930 Phase 2
0.625 Remote Similarity NPD6372 Approved
0.625 Remote Similarity NPD4819 Approved
0.6235 Remote Similarity NPD1145 Discontinued
0.6224 Remote Similarity NPD3669 Approved
0.6224 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6218 Remote Similarity NPD6921 Approved
0.6216 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6198 Remote Similarity NPD7492 Approved
0.6174 Remote Similarity NPD4632 Approved
0.6161 Remote Similarity NPD7320 Approved
0.6161 Remote Similarity NPD6899 Approved
0.6161 Remote Similarity NPD6881 Approved
0.6154 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6148 Remote Similarity NPD6616 Approved
0.6146 Remote Similarity NPD7645 Phase 2
0.6146 Remote Similarity NPD6929 Approved
0.614 Remote Similarity NPD6650 Approved
0.614 Remote Similarity NPD6649 Approved
0.6134 Remote Similarity NPD6054 Approved
0.6134 Remote Similarity NPD6059 Approved
0.6129 Remote Similarity NPD7319 Approved
0.6126 Remote Similarity NPD5357 Phase 1
0.6126 Remote Similarity NPD6008 Approved
0.6098 Remote Similarity NPD7078 Approved
0.6098 Remote Similarity NPD8074 Phase 3
0.6098 Remote Similarity NPD8293 Discontinued
0.6095 Remote Similarity NPD7748 Approved
0.6087 Remote Similarity NPD6882 Approved
0.6087 Remote Similarity NPD6053 Discontinued
0.6075 Remote Similarity NPD7902 Approved
0.6071 Remote Similarity NPD5697 Approved
0.6071 Remote Similarity NPD6412 Phase 2
0.6071 Remote Similarity NPD5701 Approved
0.6061 Remote Similarity NPD7154 Phase 3
0.6058 Remote Similarity NPD7515 Phase 2
0.6058 Remote Similarity NPD7087 Discontinued
0.6053 Remote Similarity NPD7290 Approved
0.6053 Remote Similarity NPD6371 Approved
0.6053 Remote Similarity NPD7102 Approved
0.6053 Remote Similarity NPD6883 Approved
0.6048 Remote Similarity NPD7736 Approved
0.6042 Remote Similarity NPD6114 Approved
0.6042 Remote Similarity NPD6115 Approved
0.6042 Remote Similarity NPD4268 Approved
0.6042 Remote Similarity NPD6697 Approved
0.6042 Remote Similarity NPD4271 Approved
0.6042 Remote Similarity NPD6118 Approved
0.6033 Remote Similarity NPD6370 Approved
0.6019 Remote Similarity NPD6101 Approved
0.6019 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6017 Remote Similarity NPD6009 Approved
0.6 Remote Similarity NPD6869 Approved
0.6 Remote Similarity NPD8130 Phase 1
0.6 Remote Similarity NPD6617 Approved
0.6 Remote Similarity NPD6847 Approved
0.5984 Remote Similarity NPD8328 Phase 3
0.5984 Remote Similarity NPD7604 Phase 2
0.598 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5965 Remote Similarity NPD6013 Approved
0.5965 Remote Similarity NPD6012 Approved
0.5965 Remote Similarity NPD6014 Approved
0.5957 Remote Similarity NPD1810 Approved
0.5957 Remote Similarity NPD1811 Approved
0.595 Remote Similarity NPD5983 Phase 2
0.595 Remote Similarity NPD6016 Approved
0.595 Remote Similarity NPD6015 Approved
0.5941 Remote Similarity NPD6893 Approved
0.5938 Remote Similarity NPD5776 Phase 2
0.5938 Remote Similarity NPD6116 Phase 1
0.5938 Remote Similarity NPD6925 Approved
0.5926 Remote Similarity NPD6084 Phase 2
0.5926 Remote Similarity NPD6083 Phase 2
0.5918 Remote Similarity NPD7332 Phase 2
0.5918 Remote Similarity NPD7514 Phase 3
0.5909 Remote Similarity NPD1700 Approved
0.5905 Remote Similarity NPD6411 Approved
0.5902 Remote Similarity NPD5988 Approved
0.59 Remote Similarity NPD5362 Discontinued
0.5895 Remote Similarity NPD7339 Approved
0.5895 Remote Similarity NPD6942 Approved
0.5887 Remote Similarity NPD6336 Discontinued
0.5877 Remote Similarity NPD6011 Approved
0.5876 Remote Similarity NPD7145 Approved
0.587 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5865 Remote Similarity NPD6051 Approved
0.5862 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5859 Remote Similarity NPD6898 Phase 1
0.5856 Remote Similarity NPD5211 Phase 2
0.5849 Remote Similarity NPD8171 Discontinued
0.5842 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5842 Remote Similarity NPD4786 Approved
0.5833 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5833 Remote Similarity NPD6117 Approved
0.5833 Remote Similarity NPD7839 Suspended
0.5833 Remote Similarity NPD6933 Approved
0.5833 Remote Similarity NPD3701 Clinical (unspecified phase)
0.58 Remote Similarity NPD3667 Approved
0.58 Remote Similarity NPD6435 Approved
0.5795 Remote Similarity NPD368 Approved
0.5794 Remote Similarity NPD5282 Discontinued
0.5794 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5794 Remote Similarity NPD7900 Approved
0.5789 Remote Similarity NPD6926 Approved
0.5789 Remote Similarity NPD6924 Approved
0.5784 Remote Similarity NPD1733 Clinical (unspecified phase)
0.5784 Remote Similarity NPD6082 Clinical (unspecified phase)
0.578 Remote Similarity NPD4755 Approved
0.5773 Remote Similarity NPD6932 Approved
0.5766 Remote Similarity NPD4159 Approved
0.5758 Remote Similarity NPD6928 Phase 2
0.5758 Remote Similarity NPD7509 Discontinued
0.5752 Remote Similarity NPD5141 Approved
0.5743 Remote Similarity NPD5331 Approved
0.5743 Remote Similarity NPD5332 Approved
0.5741 Remote Similarity NPD5695 Phase 3
0.5729 Remote Similarity NPD8264 Approved
0.5728 Remote Similarity NPD3618 Phase 1
0.5726 Remote Similarity NPD6067 Discontinued
0.5714 Remote Similarity NPD1695 Approved
0.5714 Remote Similarity NPD5328 Approved
0.5701 Remote Similarity NPD4202 Approved
0.57 Remote Similarity NPD4790 Discontinued
0.57 Remote Similarity NPD6902 Approved
0.57 Remote Similarity NPD5369 Approved
0.5676 Remote Similarity NPD5285 Approved
0.5676 Remote Similarity NPD5286 Approved
0.5676 Remote Similarity NPD4696 Approved
0.5676 Remote Similarity NPD4700 Approved
0.5669 Remote Similarity NPD6033 Approved
0.5667 Remote Similarity NPD6274 Approved

Structure

External Identifiers

PubChem CID   10767078
ChEMBL   CHEMBL1928374
ZINC  

Physicochemical Properties

Molecular Weight:  480.27
ALogP:  -0.2983
MLogP:  3.44
XLogP:  3.673
# Rotatable Bonds:  15
Polar Surface Area:  108.36
# H-Bond Aceptor:  8
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  34

Download Data

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