Natural Product: NPC470034

Natural Product ID:  NPC470034
Common Name:   7-Oxo-7,8-Dihydroscutione
IUPAC Name:   (6aS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,7,8a,11,14a-hexamethyl-6a,8,9,11,12,12a,13,14-octahydropicene-2,6,10-trione
Synonyms:  
Molecular Formula:   C28H34O4
Standard InCHIKey:  LUSKWXDBHNQVEL-JXZITWAVSA-N
Standard InCHI:  InChI=1S/C28H34O4/c1-14-9-22-26(4,13-21(14)31)12-15(2)23-24-19(29)10-17-16(3)25(32)20(30)11-18(17)27(24,5)7-8-28(22,23)6/h10-11,14,22,24,32H,7-9,12-13H2,1-6H3/t14-,22-,24?,26+,27+,28+/m1/s1
Canonical SMILES:  C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC(=C1[C@@]2(C)CC[C@@]2(C1C(=O)C=C1C2=CC(=O)C(=C1C)O)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
NPO25224 Maytenus retusa Species Celastraceae Eukaryota PMID[21090801]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell Line MCF7 Homo sapiens Inhibition = 5 % 6546590
NPT116 Cell Line HL-60 Homo sapiens Inhibition = 51 % 7562925
NPT83 Cell Line MCF7 Homo sapiens Inhibition = 9 % 25871261
NPT116 Cell Line HL-60 Homo sapiens Inhibition = 0 % 14738403
NPT116 Cell Line HL-60 Homo sapiens Inhibition = 0 % 10785413
NPT83 Cell Line MCF7 Homo sapiens Inhibition = 11 % 26147490

  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 NPC470034 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
0.9737 High Similarity NPC475863
0.9605 High Similarity NPC287063
0.9079 High Similarity NPC292589
0.9012 High Similarity NPC33881
0.8831 High Similarity NPC112680
0.881 High Similarity NPC68148
0.881 High Similarity NPC112454
0.881 High Similarity NPC65615
0.8734 High Similarity NPC27817
0.8621 High Similarity NPC474328
0.8605 High Similarity NPC174167
0.8605 High Similarity NPC470036
0.859 High Similarity NPC1254
0.8537 High Similarity NPC53733
0.8506 High Similarity NPC263780
0.8506 High Similarity NPC211230
0.8409 Intermediate Similarity NPC474882
0.8354 Intermediate Similarity NPC110725
0.8315 Intermediate Similarity NPC777
0.8293 Intermediate Similarity NPC55869
0.8293 Intermediate Similarity NPC99308
0.8293 Intermediate Similarity NPC225515
0.8171 Intermediate Similarity NPC108955
0.8171 Intermediate Similarity NPC18955
0.8148 Intermediate Similarity NPC189485
0.8148 Intermediate Similarity NPC30321
0.8125 Intermediate Similarity NPC92080
0.8095 Intermediate Similarity NPC105803
0.8095 Intermediate Similarity NPC291999
0.8095 Intermediate Similarity NPC309309
0.8077 Intermediate Similarity NPC190035
0.8 Intermediate Similarity NPC53385
0.8 Intermediate Similarity NPC160413
0.8 Intermediate Similarity NPC23170
0.7922 Intermediate Similarity NPC310992
0.7912 Intermediate Similarity NPC147232
0.7907 Intermediate Similarity NPC474680
0.7907 Intermediate Similarity NPC263997
0.7907 Intermediate Similarity NPC469993
0.7907 Intermediate Similarity NPC6185
0.7907 Intermediate Similarity NPC132228
0.7907 Intermediate Similarity NPC8518
0.7907 Intermediate Similarity NPC241512
0.7857 Intermediate Similarity NPC121984
0.7831 Intermediate Similarity NPC192329
0.7821 Intermediate Similarity NPC474060
0.7821 Intermediate Similarity NPC286814
0.7792 Intermediate Similarity NPC220210
0.7792 Intermediate Similarity NPC20181
0.7791 Intermediate Similarity NPC96095
0.7778 Intermediate Similarity NPC175079
0.7778 Intermediate Similarity NPC473171
0.7765 Intermediate Similarity NPC103486
0.7753 Intermediate Similarity NPC474918
0.7738 Intermediate Similarity NPC2482
0.7727 Intermediate Similarity NPC470523
0.7711 Intermediate Similarity NPC476808
0.7701 Intermediate Similarity NPC255174
0.7701 Intermediate Similarity NPC474537
0.7701 Intermediate Similarity NPC32037
0.7692 Intermediate Similarity NPC296697
0.7692 Intermediate Similarity NPC82477
0.7692 Intermediate Similarity NPC87141
0.7692 Intermediate Similarity NPC142754
0.7692 Intermediate Similarity NPC188292
0.7692 Intermediate Similarity NPC260474
0.7692 Intermediate Similarity NPC39157
0.7674 Intermediate Similarity NPC70834
0.7654 Intermediate Similarity NPC329866
0.7654 Intermediate Similarity NPC474796
0.7654 Intermediate Similarity NPC474797
0.7647 Intermediate Similarity NPC278459
0.7647 Intermediate Similarity NPC475833
0.7647 Intermediate Similarity NPC471898
0.764 Intermediate Similarity NPC230387
0.764 Intermediate Similarity NPC470524
0.7629 Intermediate Similarity NPC213366
0.7625 Intermediate Similarity NPC225467
0.7625 Intermediate Similarity NPC181204
0.7595 Intermediate Similarity NPC139397
0.7586 Intermediate Similarity NPC87552
0.7558 Intermediate Similarity NPC251779
0.7558 Intermediate Similarity NPC69101
0.7558 Intermediate Similarity NPC310989
0.7531 Intermediate Similarity NPC303613
0.7531 Intermediate Similarity NPC474228
0.7531 Intermediate Similarity NPC474488
0.75 Intermediate Similarity NPC307176
0.75 Intermediate Similarity NPC251929
0.75 Intermediate Similarity NPC159577
0.75 Intermediate Similarity NPC282593
0.75 Intermediate Similarity NPC265782
0.75 Intermediate Similarity NPC2634
0.75 Intermediate Similarity NPC35734
0.75 Intermediate Similarity NPC133652
0.75 Intermediate Similarity NPC260040
0.7473 Intermediate Similarity NPC129913
0.7473 Intermediate Similarity NPC252737
0.7473 Intermediate Similarity NPC474209
0.7473 Intermediate Similarity NPC475823
0.7471 Intermediate Similarity NPC3856
0.7471 Intermediate Similarity NPC470015
0.7471 Intermediate Similarity NPC279639
0.7471 Intermediate Similarity NPC168188
0.747 Intermediate Similarity NPC26504
0.747 Intermediate Similarity NPC180886
0.7442 Intermediate Similarity NPC274050
0.7442 Intermediate Similarity NPC4166
0.7442 Intermediate Similarity NPC3915
0.7442 Intermediate Similarity NPC189237
0.7442 Intermediate Similarity NPC142244
0.7442 Intermediate Similarity NPC474085
0.7442 Intermediate Similarity NPC263272
0.7442 Intermediate Similarity NPC162632
0.7442 Intermediate Similarity NPC267691
0.7442 Intermediate Similarity NPC116797
0.7442 Intermediate Similarity NPC472684
0.7442 Intermediate Similarity NPC44963
0.7439 Intermediate Similarity NPC128346
0.7439 Intermediate Similarity NPC255021
0.7439 Intermediate Similarity NPC219232
0.7416 Intermediate Similarity NPC94666
0.7412 Intermediate Similarity NPC170793
0.7412 Intermediate Similarity NPC474113
0.7412 Intermediate Similarity NPC199595
0.7407 Intermediate Similarity NPC54123
0.7407 Intermediate Similarity NPC305501
0.7407 Intermediate Similarity NPC470078
0.7407 Intermediate Similarity NPC223187
0.7407 Intermediate Similarity NPC115023
0.7403 Intermediate Similarity NPC469662
0.7386 Intermediate Similarity NPC180834
0.7386 Intermediate Similarity NPC237712
0.7386 Intermediate Similarity NPC144258
0.7381 Intermediate Similarity NPC165711
0.7375 Intermediate Similarity NPC256846
0.7363 Intermediate Similarity NPC477973
0.7356 Intermediate Similarity NPC3511
0.7356 Intermediate Similarity NPC472239
0.7356 Intermediate Similarity NPC142253
0.7356 Intermediate Similarity NPC469806
0.7356 Intermediate Similarity NPC469804
0.7356 Intermediate Similarity NPC469805
0.7356 Intermediate Similarity NPC469799
0.7356 Intermediate Similarity NPC320514
0.7356 Intermediate Similarity NPC311092
0.7356 Intermediate Similarity NPC472867
0.7349 Intermediate Similarity NPC293803
0.734 Intermediate Similarity NPC280725
0.7333 Intermediate Similarity NPC220930
0.7333 Intermediate Similarity NPC272039
0.7326 Intermediate Similarity NPC476809
0.7326 Intermediate Similarity NPC37038
0.7326 Intermediate Similarity NPC469797
0.7326 Intermediate Similarity NPC74086
0.7326 Intermediate Similarity NPC26139
0.7326 Intermediate Similarity NPC469798
0.7317 Intermediate Similarity NPC251705
0.7317 Intermediate Similarity NPC180015
0.7317 Intermediate Similarity NPC470044
0.7317 Intermediate Similarity NPC56747
0.7317 Intermediate Similarity NPC130016
0.7317 Intermediate Similarity NPC470045
0.7317 Intermediate Similarity NPC109576
0.7308 Intermediate Similarity NPC251118
0.7303 Intermediate Similarity NPC94531
0.7303 Intermediate Similarity NPC33663
0.7303 Intermediate Similarity NPC469948
0.7303 Intermediate Similarity NPC472940
0.7303 Intermediate Similarity NPC123319
0.7303 Intermediate Similarity NPC311702
0.7303 Intermediate Similarity NPC8571
0.7303 Intermediate Similarity NPC472931
0.7303 Intermediate Similarity NPC11711
0.7294 Intermediate Similarity NPC471409
0.7294 Intermediate Similarity NPC115515
0.7294 Intermediate Similarity NPC275494
0.7294 Intermediate Similarity NPC74410
0.7294 Intermediate Similarity NPC110094
0.7294 Intermediate Similarity NPC82635
0.7294 Intermediate Similarity NPC280654
0.7294 Intermediate Similarity NPC260385
0.7283 Intermediate Similarity NPC46441
0.7283 Intermediate Similarity NPC113393
0.7273 Intermediate Similarity NPC102197
0.7273 Intermediate Similarity NPC69279
0.7273 Intermediate Similarity NPC41539
0.7273 Intermediate Similarity NPC83569
0.7273 Intermediate Similarity NPC202118
0.7273 Intermediate Similarity NPC49019
0.7273 Intermediate Similarity NPC197238
0.7262 Intermediate Similarity NPC69408
0.7262 Intermediate Similarity NPC309399
0.7253 Intermediate Similarity NPC1753
0.7253 Intermediate Similarity NPC474474
0.7253 Intermediate Similarity NPC474511
0.7253 Intermediate Similarity NPC307298
0.7253 Intermediate Similarity NPC72397
0.725 Intermediate Similarity NPC20610
0.7241 Intermediate Similarity NPC473217

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470034 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
0.881 High Similarity NPD7285 Clinical (unspecified phase)
0.8171 Intermediate Similarity NPD4695 Discontinued
0.7875 Intermediate Similarity NPD5733 Approved
0.7711 Intermediate Similarity NPD3617 Approved
0.7654 Intermediate Similarity NPD4687 Approved
0.7654 Intermediate Similarity NPD4058 Approved
0.7625 Intermediate Similarity NPD5276 Approved
0.7614 Intermediate Similarity NPD5280 Approved
0.7614 Intermediate Similarity NPD4694 Approved
0.7595 Intermediate Similarity NPD4137 Phase 3
0.75 Intermediate Similarity NPD4747 Approved
0.75 Intermediate Similarity NPD5329 Approved
0.75 Intermediate Similarity NPD4691 Approved
0.7442 Intermediate Similarity NPD8028 Phase 2
0.7416 Intermediate Similarity NPD5279 Phase 3
0.7386 Intermediate Similarity NPD4197 Approved
0.7326 Intermediate Similarity NPD8259 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD5690 Phase 2
0.7204 Intermediate Similarity NPD7515 Phase 2
0.7174 Intermediate Similarity NPD4753 Phase 2
0.7159 Intermediate Similarity NPD4223 Phase 3
0.7159 Intermediate Similarity NPD4221 Approved
0.7128 Intermediate Similarity NPD5133 Approved
0.7083 Intermediate Similarity NPD7614 Phase 1
0.7053 Intermediate Similarity NPD7748 Approved
0.7037 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.7033 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD6050 Approved
0.7021 Intermediate Similarity NPD5281 Approved
0.7021 Intermediate Similarity NPD5284 Approved
0.7 Intermediate Similarity NPD3665 Phase 1
0.7 Intermediate Similarity NPD3666 Approved
0.7 Intermediate Similarity NPD3133 Approved
0.7 Intermediate Similarity NPD4786 Approved
0.6966 Remote Similarity NPD3667 Approved
0.6915 Remote Similarity NPD5692 Phase 3
0.6889 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6882 Remote Similarity NPD6672 Approved
0.6882 Remote Similarity NPD5737 Approved
0.6882 Remote Similarity NPD4518 Approved
0.6848 Remote Similarity NPD4623 Approved
0.6848 Remote Similarity NPD5205 Approved
0.6848 Remote Similarity NPD4690 Approved
0.6848 Remote Similarity NPD4138 Approved
0.6848 Remote Similarity NPD4689 Approved
0.6848 Remote Similarity NPD4688 Approved
0.6848 Remote Similarity NPD4519 Discontinued
0.6848 Remote Similarity NPD3618 Phase 1
0.6848 Remote Similarity NPD4693 Phase 3
0.6842 Remote Similarity NPD5694 Approved
0.6837 Remote Similarity NPD6084 Phase 2
0.6837 Remote Similarity NPD7902 Approved
0.6837 Remote Similarity NPD6083 Phase 2
0.6809 Remote Similarity NPD6080 Approved
0.6809 Remote Similarity NPD5328 Approved
0.6809 Remote Similarity NPD6904 Approved
0.6809 Remote Similarity NPD6673 Approved
0.6804 Remote Similarity NPD5210 Approved
0.6804 Remote Similarity NPD5695 Phase 3
0.6804 Remote Similarity NPD4629 Approved
0.6737 Remote Similarity NPD4096 Approved
0.6735 Remote Similarity NPD5222 Approved
0.6735 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6735 Remote Similarity NPD5221 Approved
0.6735 Remote Similarity NPD4697 Phase 3
0.6667 Remote Similarity NPD4755 Approved
0.6667 Remote Similarity NPD5173 Approved
0.6667 Remote Similarity NPD6079 Approved
0.6633 Remote Similarity NPD5654 Approved
0.663 Remote Similarity NPD3668 Phase 3
0.6625 Remote Similarity NPD2664 Clinical (unspecified phase)
0.66 Remote Similarity NPD5696 Approved
0.6598 Remote Similarity NPD6399 Phase 3
0.6566 Remote Similarity NPD7732 Phase 3
0.6538 Remote Similarity NPD287 Approved
0.6535 Remote Similarity NPD4696 Approved
0.6535 Remote Similarity NPD5286 Approved
0.6535 Remote Similarity NPD5285 Approved
0.6535 Remote Similarity NPD4700 Approved
0.6531 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6531 Remote Similarity NPD7900 Approved
0.6526 Remote Similarity NPD7513 Clinical (unspecified phase)
0.65 Remote Similarity NPD5959 Approved
0.6495 Remote Similarity NPD5693 Phase 1
0.6489 Remote Similarity NPD7521 Approved
0.6489 Remote Similarity NPD7334 Approved
0.6489 Remote Similarity NPD5330 Approved
0.6489 Remote Similarity NPD6409 Approved
0.6489 Remote Similarity NPD6098 Approved
0.6489 Remote Similarity NPD6684 Approved
0.6489 Remote Similarity NPD7146 Approved
0.6484 Remote Similarity NPD4139 Approved
0.6484 Remote Similarity NPD4692 Approved
0.6471 Remote Similarity NPD5223 Approved
0.6444 Remote Similarity NPD4195 Approved
0.6442 Remote Similarity NPD7812 Clinical (unspecified phase)
0.6429 Remote Similarity NPD4202 Approved
0.6421 Remote Similarity NPD3573 Approved
0.6408 Remote Similarity NPD5224 Approved
0.6408 Remote Similarity NPD4633 Approved
0.6408 Remote Similarity NPD5211 Phase 2
0.6408 Remote Similarity NPD5091 Approved
0.6408 Remote Similarity NPD5225 Approved
0.6408 Remote Similarity NPD5226 Approved
0.6392 Remote Similarity NPD5207 Approved
0.6386 Remote Similarity NPD7331 Phase 2
0.6383 Remote Similarity NPD1696 Phase 3
0.6381 Remote Similarity NPD6402 Approved
0.6381 Remote Similarity NPD5739 Approved
0.6381 Remote Similarity NPD6675 Approved
0.6381 Remote Similarity NPD7128 Approved
0.6354 Remote Similarity NPD6903 Approved
0.6346 Remote Similarity NPD5174 Approved
0.6346 Remote Similarity NPD5175 Approved
0.6346 Remote Similarity NPD4754 Approved
0.6344 Remote Similarity NPD4788 Approved
0.6327 Remote Similarity NPD6411 Approved
0.6286 Remote Similarity NPD5141 Approved
0.6265 Remote Similarity NPD7341 Phase 2
0.6262 Remote Similarity NPD7320 Approved
0.6262 Remote Similarity NPD6881 Approved
0.6262 Remote Similarity NPD6899 Approved
0.6226 Remote Similarity NPD4767 Approved
0.6226 Remote Similarity NPD4768 Approved
0.6214 Remote Similarity NPD6404 Discontinued
0.6204 Remote Similarity NPD6373 Approved
0.6204 Remote Similarity NPD6372 Approved
0.6186 Remote Similarity NPD5208 Approved
0.6168 Remote Similarity NPD6412 Phase 2
0.6168 Remote Similarity NPD5697 Approved
0.6168 Remote Similarity NPD5701 Approved
0.6147 Remote Similarity NPD6883 Approved
0.6147 Remote Similarity NPD7102 Approved
0.6147 Remote Similarity NPD7290 Approved
0.6139 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6122 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6122 Remote Similarity NPD6101 Approved
0.6111 Remote Similarity NPD5168 Approved
0.6111 Remote Similarity NPD6011 Approved
0.6111 Remote Similarity NPD4729 Approved
0.6111 Remote Similarity NPD4730 Approved
0.6111 Remote Similarity NPD5128 Approved
0.6091 Remote Similarity NPD8130 Phase 1
0.6091 Remote Similarity NPD6650 Approved
0.6091 Remote Similarity NPD6617 Approved
0.6091 Remote Similarity NPD6649 Approved
0.6091 Remote Similarity NPD6847 Approved
0.6091 Remote Similarity NPD6869 Approved
0.6091 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6087 Remote Similarity NPD7645 Phase 2
0.6067 Remote Similarity NPD4784 Approved
0.6067 Remote Similarity NPD4785 Approved
0.6055 Remote Similarity NPD6013 Approved
0.6055 Remote Similarity NPD6012 Approved
0.6055 Remote Similarity NPD6014 Approved
0.6044 Remote Similarity NPD4756 Discovery
0.6036 Remote Similarity NPD6882 Approved
0.6036 Remote Similarity NPD8297 Approved
0.6023 Remote Similarity NPD4243 Approved
0.6019 Remote Similarity NPD3495 Discontinued
0.6 Remote Similarity NPD4634 Approved
0.6 Remote Similarity NPD5135 Approved
0.6 Remote Similarity NPD5250 Approved
0.6 Remote Similarity NPD5249 Phase 3
0.6 Remote Similarity NPD5248 Approved
0.6 Remote Similarity NPD8264 Approved
0.6 Remote Similarity NPD5169 Approved
0.6 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6 Remote Similarity NPD5247 Approved
0.6 Remote Similarity NPD6942 Approved
0.6 Remote Similarity NPD5251 Approved
0.6 Remote Similarity NPD7339 Approved
0.6 Remote Similarity NPD3704 Approved
0.5977 Remote Similarity NPD6923 Approved
0.5977 Remote Similarity NPD6922 Approved
0.5946 Remote Similarity NPD5217 Approved
0.5946 Remote Similarity NPD5127 Approved
0.5946 Remote Similarity NPD5215 Approved
0.5946 Remote Similarity NPD5216 Approved
0.5934 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5909 Remote Similarity NPD7144 Approved
0.5909 Remote Similarity NPD4789 Approved
0.5909 Remote Similarity NPD7143 Approved
0.5904 Remote Similarity NPD4192 Approved
0.5904 Remote Similarity NPD4194 Approved
0.5904 Remote Similarity NPD4193 Approved
0.5904 Remote Similarity NPD4191 Approved
0.5895 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5889 Remote Similarity NPD6924 Approved
0.5889 Remote Similarity NPD6926 Approved
0.5882 Remote Similarity NPD6001 Approved
0.5882 Remote Similarity NPD5282 Discontinued
0.5877 Remote Similarity NPD6868 Approved
0.5876 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5872 Remote Similarity NPD6614 Approved
0.5843 Remote Similarity NPD7151 Approved
0.5843 Remote Similarity NPD7152 Approved
0.5843 Remote Similarity NPD7150 Approved
0.5841 Remote Similarity NPD4632 Approved
0.5826 Remote Similarity NPD7115 Discovery

Structure

External Identifiers

PubChem CID   53323497
ChEMBL   CHEMBL1651338
ZINC  

Physicochemical Properties

Molecular Weight:  434.25
ALogP:  2.1233
MLogP:  4.1
XLogP:  3.938
# Rotatable Bonds:  7
Polar Surface Area:  71.44
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  5
# Heavy Atoms:  32

Download Data

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