Natural Product: NPC97516

Natural Product ID:  NPC97516
Common Name:   (3As,4S,6E,8S,10E,12S,14E,15As)-6,10,14-Trimethyl-3-Methylene-2-Oxo-2,3,3A,4,5,8,9,12,13,15A-Decahydrocyclotetradeca[B]Furan-4,8,12-Triyl Triacetate
IUPAC Name:   [(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate
Synonyms:  
Molecular Formula:   C26H34O8
Standard InCHIKey:  AEECRLMJHMQCTF-YQIRRFBKSA-N
Standard InCHI:  InChI=1S/C26H34O8/c1-14-8-21(31-18(5)27)10-15(2)12-23(33-20(7)29)25-17(4)26(30)34-24(25)13-16(3)11-22(9-14)32-19(6)28/h9-10,13,21-25H,4,8,11-12H2,1-3,5-7H3/b14-9+,15-10+,16-13+/t21-,22+,23-,24-,25-/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1C/C(=C/[C@@H](OC(=O)C)C/C(=C/[C@H]2[C@H]([C@H](C/C(=C/1)/C)OC(=O)C)C(=C)C(=O)O2)/C)/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
NPO15672 Clavularia koellikeri Species Clavulariidae Eukaryota Okinawan soft coral PMID[11141107]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT579 Cell Line DLD-1 Homo sapiens IC50 = 4.2 ug/ml 2342057
NPT112 Cell Line MOLT-4 Homo sapiens IC50 = 0.9 ug/ml 2342057

  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 NPC97516 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
0.9577 High Similarity NPC140287
0.9452 High Similarity NPC476028
0.9452 High Similarity NPC141789
0.9452 High Similarity NPC171204
0.9306 High Similarity NPC476355
0.9296 High Similarity NPC163003
0.92 High Similarity NPC270126
0.9079 High Similarity NPC281132
0.9054 High Similarity NPC123360
0.8961 High Similarity NPC141810
0.8961 High Similarity NPC281949
0.8961 High Similarity NPC301477
0.8961 High Similarity NPC25684
0.8904 High Similarity NPC58956
0.8904 High Similarity NPC269206
0.8904 High Similarity NPC295633
0.8816 High Similarity NPC108816
0.8816 High Similarity NPC93763
0.8734 High Similarity NPC169575
0.8734 High Similarity NPC473390
0.8734 High Similarity NPC131669
0.8734 High Similarity NPC40746
0.8732 High Similarity NPC194871
0.8718 High Similarity NPC471325
0.8718 High Similarity NPC24417
0.8701 High Similarity NPC167881
0.8701 High Similarity NPC98557
0.8701 High Similarity NPC617
0.8701 High Similarity NPC178277
0.8684 High Similarity NPC7563
0.8684 High Similarity NPC116177
0.8684 High Similarity NPC470240
0.8684 High Similarity NPC320630
0.8684 High Similarity NPC476794
0.8625 High Similarity NPC476804
0.8625 High Similarity NPC158756
0.8608 High Similarity NPC229825
0.8571 High Similarity NPC267231
0.8553 High Similarity NPC235906
0.8519 High Similarity NPC470755
0.8519 High Similarity NPC255307
0.85 High Similarity NPC475947
0.85 High Similarity NPC59097
0.8493 Intermediate Similarity NPC476591
0.8493 Intermediate Similarity NPC88877
0.8452 Intermediate Similarity NPC475748
0.8442 Intermediate Similarity NPC187568
0.8442 Intermediate Similarity NPC65603
0.8442 Intermediate Similarity NPC57744
0.8442 Intermediate Similarity NPC474760
0.8442 Intermediate Similarity NPC41780
0.8434 Intermediate Similarity NPC476805
0.8434 Intermediate Similarity NPC475819
0.8421 Intermediate Similarity NPC155587
0.8421 Intermediate Similarity NPC226669
0.8421 Intermediate Similarity NPC138408
0.8421 Intermediate Similarity NPC193351
0.8415 Intermediate Similarity NPC107787
0.8415 Intermediate Similarity NPC475461
0.8415 Intermediate Similarity NPC469910
0.8415 Intermediate Similarity NPC50637
0.8415 Intermediate Similarity NPC469483
0.8415 Intermediate Similarity NPC305475
0.8395 Intermediate Similarity NPC114979
0.8395 Intermediate Similarity NPC115786
0.8395 Intermediate Similarity NPC159635
0.8395 Intermediate Similarity NPC96259
0.8395 Intermediate Similarity NPC141193
0.8395 Intermediate Similarity NPC191476
0.8375 Intermediate Similarity NPC173609
0.8356 Intermediate Similarity NPC470256
0.8333 Intermediate Similarity NPC471465
0.8333 Intermediate Similarity NPC196653
0.8333 Intermediate Similarity NPC128276
0.8313 Intermediate Similarity NPC266957
0.8293 Intermediate Similarity NPC78089
0.8293 Intermediate Similarity NPC165162
0.8289 Intermediate Similarity NPC474758
0.8272 Intermediate Similarity NPC474703
0.8272 Intermediate Similarity NPC116543
0.8272 Intermediate Similarity NPC318468
0.8267 Intermediate Similarity NPC129665
0.8256 Intermediate Similarity NPC476300
0.825 Intermediate Similarity NPC52861
0.8235 Intermediate Similarity NPC474232
0.8228 Intermediate Similarity NPC19841
0.8214 Intermediate Similarity NPC476803
0.8193 Intermediate Similarity NPC150755
0.8148 Intermediate Similarity NPC89555
0.8148 Intermediate Similarity NPC35556
0.8118 Intermediate Similarity NPC166919
0.8095 Intermediate Similarity NPC231889
0.8082 Intermediate Similarity NPC248125
0.8077 Intermediate Similarity NPC68819
0.8072 Intermediate Similarity NPC215364
0.8072 Intermediate Similarity NPC21469
0.8068 Intermediate Similarity NPC36954
0.8052 Intermediate Similarity NPC48641
0.8052 Intermediate Similarity NPC117746
0.8052 Intermediate Similarity NPC294434
0.8052 Intermediate Similarity NPC15499
0.8052 Intermediate Similarity NPC259599
0.8049 Intermediate Similarity NPC272814
0.8049 Intermediate Similarity NPC170286
0.8049 Intermediate Similarity NPC250315
0.8026 Intermediate Similarity NPC84038
0.8025 Intermediate Similarity NPC79277
0.8025 Intermediate Similarity NPC42470
0.8025 Intermediate Similarity NPC475481
0.8023 Intermediate Similarity NPC80875
0.8023 Intermediate Similarity NPC469368
0.8023 Intermediate Similarity NPC473619
0.8023 Intermediate Similarity NPC144133
0.8023 Intermediate Similarity NPC475855
0.8023 Intermediate Similarity NPC51004
0.8023 Intermediate Similarity NPC179394
0.8 Intermediate Similarity NPC477302
0.8 Intermediate Similarity NPC470239
0.8 Intermediate Similarity NPC473715
0.8 Intermediate Similarity NPC264227
0.8 Intermediate Similarity NPC470244
0.8 Intermediate Similarity NPC63649
0.8 Intermediate Similarity NPC472965
0.8 Intermediate Similarity NPC182550
0.7978 Intermediate Similarity NPC476315
0.7976 Intermediate Similarity NPC284902
0.7955 Intermediate Similarity NPC474247
0.7949 Intermediate Similarity NPC324762
0.7949 Intermediate Similarity NPC244166
0.7931 Intermediate Similarity NPC184463
0.7931 Intermediate Similarity NPC30515
0.7931 Intermediate Similarity NPC473321
0.7927 Intermediate Similarity NPC475690
0.7922 Intermediate Similarity NPC474705
0.7907 Intermediate Similarity NPC151770
0.7907 Intermediate Similarity NPC206001
0.7907 Intermediate Similarity NPC307411
0.7907 Intermediate Similarity NPC218927
0.7901 Intermediate Similarity NPC302426
0.7901 Intermediate Similarity NPC223904
0.7901 Intermediate Similarity NPC276356
0.7895 Intermediate Similarity NPC469660
0.7895 Intermediate Similarity NPC472955
0.7895 Intermediate Similarity NPC67183
0.7882 Intermediate Similarity NPC160138
0.7882 Intermediate Similarity NPC178215
0.7882 Intermediate Similarity NPC475703
0.7875 Intermediate Similarity NPC472960
0.7867 Intermediate Similarity NPC218477
0.7865 Intermediate Similarity NPC471142
0.7865 Intermediate Similarity NPC471141
0.7841 Intermediate Similarity NPC162205
0.7841 Intermediate Similarity NPC475838
0.7841 Intermediate Similarity NPC228451
0.7841 Intermediate Similarity NPC475302
0.7841 Intermediate Similarity NPC125674
0.7841 Intermediate Similarity NPC295204
0.7841 Intermediate Similarity NPC475912
0.7841 Intermediate Similarity NPC288240
0.7841 Intermediate Similarity NPC273579
0.7841 Intermediate Similarity NPC165383
0.7831 Intermediate Similarity NPC475989
0.7821 Intermediate Similarity NPC476590
0.7821 Intermediate Similarity NPC114727
0.7816 Intermediate Similarity NPC129419
0.7805 Intermediate Similarity NPC325031
0.7805 Intermediate Similarity NPC39411
0.7805 Intermediate Similarity NPC255580
0.7791 Intermediate Similarity NPC136879
0.7791 Intermediate Similarity NPC233551
0.7791 Intermediate Similarity NPC21208
0.7791 Intermediate Similarity NPC280621
0.7791 Intermediate Similarity NPC48338
0.7791 Intermediate Similarity NPC40376
0.7791 Intermediate Similarity NPC475902
0.7791 Intermediate Similarity NPC202672
0.7791 Intermediate Similarity NPC20339
0.7778 Intermediate Similarity NPC230800
0.7778 Intermediate Similarity NPC306041
0.7778 Intermediate Similarity NPC279621
0.7778 Intermediate Similarity NPC473980
0.7778 Intermediate Similarity NPC473981
0.7778 Intermediate Similarity NPC17585
0.7778 Intermediate Similarity NPC471299
0.7765 Intermediate Similarity NPC38576
0.7765 Intermediate Similarity NPC103523
0.7765 Intermediate Similarity NPC279859
0.7765 Intermediate Similarity NPC134865
0.7765 Intermediate Similarity NPC64153
0.7753 Intermediate Similarity NPC473330
0.7753 Intermediate Similarity NPC477131
0.7753 Intermediate Similarity NPC471147
0.7753 Intermediate Similarity NPC140543
0.7753 Intermediate Similarity NPC474338
0.7753 Intermediate Similarity NPC473316
0.775 Intermediate Similarity NPC10572
0.7733 Intermediate Similarity NPC472266
0.7727 Intermediate Similarity NPC123177
0.7727 Intermediate Similarity NPC20713
0.7727 Intermediate Similarity NPC70595

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC97516 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
0.7647 Intermediate Similarity NPD1733 Clinical (unspecified phase)
0.7614 Intermediate Similarity NPD46 Approved
0.7614 Intermediate Similarity NPD6698 Approved
0.75 Intermediate Similarity NPD1695 Approved
0.7412 Intermediate Similarity NPD7154 Phase 3
0.7294 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7262 Intermediate Similarity NPD5790 Clinical (unspecified phase)
0.7245 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD1694 Approved
0.7222 Intermediate Similarity NPD5785 Approved
0.7093 Intermediate Similarity NPD5209 Approved
0.7073 Intermediate Similarity NPD8039 Approved
0.7045 Intermediate Similarity NPD5363 Approved
0.7045 Intermediate Similarity NPD6082 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD7838 Discovery
0.7024 Intermediate Similarity NPD4271 Approved
0.7024 Intermediate Similarity NPD4268 Approved
0.7013 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD5362 Discontinued
0.6957 Remote Similarity NPD7983 Approved
0.6897 Remote Similarity NPD4269 Approved
0.6897 Remote Similarity NPD4270 Approved
0.6897 Remote Similarity NPD6435 Approved
0.6889 Remote Similarity NPD4251 Approved
0.6889 Remote Similarity NPD4250 Approved
0.686 Remote Similarity NPD4819 Approved
0.686 Remote Similarity NPD4822 Approved
0.686 Remote Similarity NPD4821 Approved
0.686 Remote Similarity NPD4252 Approved
0.686 Remote Similarity NPD4820 Approved
0.6782 Remote Similarity NPD5369 Approved
0.6778 Remote Similarity NPD5786 Approved
0.6778 Remote Similarity NPD4249 Approved
0.6701 Remote Similarity NPD4225 Approved
0.6701 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6699 Remote Similarity NPD6371 Approved
0.6667 Remote Similarity NPD6686 Approved
0.6667 Remote Similarity NPD5368 Approved
0.6635 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6628 Remote Similarity NPD5784 Clinical (unspecified phase)
0.662 Remote Similarity NPD6927 Phase 3
0.6526 Remote Similarity NPD5778 Approved
0.6526 Remote Similarity NPD6399 Phase 3
0.6526 Remote Similarity NPD5779 Approved
0.6495 Remote Similarity NPD7839 Suspended
0.6444 Remote Similarity NPD5332 Approved
0.6444 Remote Similarity NPD5331 Approved
0.6413 Remote Similarity NPD6684 Approved
0.6413 Remote Similarity NPD7521 Approved
0.6413 Remote Similarity NPD7334 Approved
0.6413 Remote Similarity NPD6409 Approved
0.6413 Remote Similarity NPD6422 Discontinued
0.6413 Remote Similarity NPD7146 Approved
0.6413 Remote Similarity NPD5330 Approved
0.6404 Remote Similarity NPD4790 Discontinued
0.6383 Remote Similarity NPD6101 Approved
0.6383 Remote Similarity NPD5370 Suspended
0.6383 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6374 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6322 Remote Similarity NPD4756 Discovery
0.6289 Remote Similarity NPD5282 Discontinued
0.6289 Remote Similarity NPD7900 Approved
0.6289 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6277 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6277 Remote Similarity NPD6672 Approved
0.6277 Remote Similarity NPD5737 Approved
0.6277 Remote Similarity NPD6903 Approved
0.6262 Remote Similarity NPD6053 Discontinued
0.625 Remote Similarity NPD4810 Clinical (unspecified phase)
0.625 Remote Similarity NPD6411 Approved
0.62 Remote Similarity NPD7638 Approved
0.6182 Remote Similarity NPD7115 Discovery
0.6164 Remote Similarity NPD28 Approved
0.6164 Remote Similarity NPD29 Approved
0.6139 Remote Similarity NPD7640 Approved
0.6139 Remote Similarity NPD6648 Approved
0.6139 Remote Similarity NPD7639 Approved
0.6106 Remote Similarity NPD8513 Phase 3
0.6106 Remote Similarity NPD8515 Approved
0.6106 Remote Similarity NPD8516 Approved
0.6106 Remote Similarity NPD8517 Approved
0.61 Remote Similarity NPD7902 Approved
0.6098 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6095 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6082 Remote Similarity NPD7637 Suspended
0.6082 Remote Similarity NPD5693 Phase 1
0.6078 Remote Similarity NPD5344 Discontinued
0.6076 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6075 Remote Similarity NPD2067 Discontinued
0.6061 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6049 Remote Similarity NPD3197 Phase 1
0.6049 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6042 Remote Similarity NPD6051 Approved
0.6024 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6019 Remote Similarity NPD6650 Approved
0.6019 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6019 Remote Similarity NPD6649 Approved
0.6 Remote Similarity NPD6008 Approved
0.5981 Remote Similarity NPD6372 Approved
0.5981 Remote Similarity NPD6373 Approved
0.5972 Remote Similarity NPD5343 Approved
0.596 Remote Similarity NPD7748 Approved
0.5941 Remote Similarity NPD6084 Phase 2
0.5941 Remote Similarity NPD6083 Phase 2
0.5926 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5921 Remote Similarity NPD3196 Approved
0.5921 Remote Similarity NPD4266 Approved
0.5921 Remote Similarity NPD3194 Approved
0.5921 Remote Similarity NPD3195 Phase 2
0.5904 Remote Similarity NPD7331 Phase 2
0.59 Remote Similarity NPD5695 Phase 3
0.5888 Remote Similarity NPD6881 Approved
0.5888 Remote Similarity NPD6899 Approved
0.5882 Remote Similarity NPD5696 Approved
0.5876 Remote Similarity NPD6904 Approved
0.5876 Remote Similarity NPD6080 Approved
0.5876 Remote Similarity NPD6673 Approved
0.5849 Remote Similarity NPD6402 Approved
0.5849 Remote Similarity NPD5739 Approved
0.5849 Remote Similarity NPD7128 Approved
0.5849 Remote Similarity NPD6675 Approved
0.5847 Remote Similarity NPD8074 Phase 3
0.5842 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5833 Remote Similarity NPD2182 Approved
0.5818 Remote Similarity NPD6882 Approved
0.5818 Remote Similarity NPD8297 Approved
0.5816 Remote Similarity NPD5207 Approved
0.581 Remote Similarity NPD6647 Phase 2
0.5794 Remote Similarity NPD5697 Approved
0.5789 Remote Similarity NPD3172 Approved
0.578 Remote Similarity NPD6421 Discontinued
0.578 Remote Similarity NPD6883 Approved
0.578 Remote Similarity NPD7102 Approved
0.578 Remote Similarity NPD7290 Approved
0.5758 Remote Similarity NPD8035 Phase 2
0.5758 Remote Similarity NPD7515 Phase 2
0.5758 Remote Similarity NPD6050 Approved
0.5758 Remote Similarity NPD8034 Phase 2
0.5753 Remote Similarity NPD6125 Clinical (unspecified phase)
0.5745 Remote Similarity NPD6110 Phase 1
0.5741 Remote Similarity NPD7320 Approved
0.5732 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5729 Remote Similarity NPD6098 Approved
0.5727 Remote Similarity NPD2204 Approved
0.5727 Remote Similarity NPD6617 Approved
0.5727 Remote Similarity NPD8130 Phase 1
0.5727 Remote Similarity NPD6869 Approved
0.5727 Remote Similarity NPD7116 Clinical (unspecified phase)
0.5727 Remote Similarity NPD6847 Approved
0.5726 Remote Similarity NPD7829 Approved
0.5726 Remote Similarity NPD7830 Approved
0.5726 Remote Similarity NPD7642 Approved
0.5714 Remote Similarity NPD9298 Approved
0.5702 Remote Similarity NPD7641 Discontinued
0.57 Remote Similarity NPD5781 Clinical (unspecified phase)
0.5694 Remote Similarity NPD3174 Discontinued
0.5688 Remote Similarity NPD6014 Approved
0.5688 Remote Similarity NPD6013 Approved
0.5688 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5688 Remote Similarity NPD6012 Approved
0.5686 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5684 Remote Similarity NPD4786 Approved
0.5684 Remote Similarity NPD3668 Phase 3
0.567 Remote Similarity NPD3573 Approved
0.5657 Remote Similarity NPD5692 Phase 3
0.5656 Remote Similarity NPD7260 Phase 2
0.5648 Remote Similarity NPD5701 Approved
0.5644 Remote Similarity NPD6001 Approved
0.5638 Remote Similarity NPD3667 Approved
0.563 Remote Similarity NPD7507 Approved
0.5614 Remote Similarity NPD7500 Approved
0.5612 Remote Similarity NPD5208 Approved
0.56 Remote Similarity NPD5281 Approved
0.56 Remote Similarity NPD5694 Approved
0.56 Remote Similarity NPD5284 Approved

Structure

External Identifiers

PubChem CID   10254309
ChEMBL   CHEMBL522972
ZINC  

Physicochemical Properties

Molecular Weight:  474.23
ALogP:  2.5993
MLogP:  3.44
XLogP:  2.893
# Rotatable Bonds:  12
Polar Surface Area:  105.2
# H-Bond Aceptor:  8
# H-Bond Donor:  0
# Rings:  2
# 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