Natural Product: NPC285982

Natural Product ID:  NPC285982
Common Name:   Aglaiabbreviatin A
IUPAC Name:   (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one
Synonyms:   Aglaiabbreviatin A
Molecular Formula:   C27H40O3
Standard InCHIKey:  JRGYNXKJYVLQBR-QPBHWVAKSA-N
Standard InCHI:  InChI=1S/C27H40O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h12,16-20H,7-11,13-15H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1
Canonical SMILES:  O=C1C=C[C@@](O1)(C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)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
NPO7602 Aglaia abbreviata Species Meliaceae Eukaryota PMID[21087017]
NPO7602 Aglaia abbreviata Species Meliaceae Eukaryota Stems PMID[21087017]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell Line MCF7 Homo sapiens IC50 > 10000 nM 21087017
NPT2 Others Unspecified IC50 > 10000 nM 21087017
NPT91 Cell Line KB Homo sapiens IC50 > 10000 nM 21087017
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 10000 nM 21087017
NPT111 Cell Line K562 Homo sapiens IC50 > 10000 nM 21087017

  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 NPC285982 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
0.8706 High Similarity NPC100297
0.8621 High Similarity NPC137493
0.8556 High Similarity NPC302280
0.8421 Intermediate Similarity NPC201406
0.8387 Intermediate Similarity NPC171395
0.8387 Intermediate Similarity NPC33473
0.8351 Intermediate Similarity NPC112009
0.8351 Intermediate Similarity NPC180204
0.8295 Intermediate Similarity NPC475100
0.828 Intermediate Similarity NPC201725
0.8242 Intermediate Similarity NPC177141
0.8242 Intermediate Similarity NPC262043
0.8222 Intermediate Similarity NPC477228
0.8211 Intermediate Similarity NPC476253
0.8202 Intermediate Similarity NPC189311
0.8202 Intermediate Similarity NPC29447
0.8182 Intermediate Similarity NPC127790
0.8152 Intermediate Similarity NPC76286
0.8152 Intermediate Similarity NPC8062
0.8152 Intermediate Similarity NPC273199
0.8144 Intermediate Similarity NPC310981
0.8125 Intermediate Similarity NPC98868
0.8118 Intermediate Similarity NPC470557
0.8111 Intermediate Similarity NPC470050
0.8111 Intermediate Similarity NPC470051
0.8081 Intermediate Similarity NPC189616
0.8068 Intermediate Similarity NPC200513
0.8065 Intermediate Similarity NPC218301
0.8043 Intermediate Similarity NPC173042
0.8043 Intermediate Similarity NPC305039
0.8022 Intermediate Similarity NPC75315
0.8022 Intermediate Similarity NPC136948
0.8022 Intermediate Similarity NPC163016
0.8021 Intermediate Similarity NPC84335
0.8021 Intermediate Similarity NPC2049
0.8021 Intermediate Similarity NPC38530
0.802 Intermediate Similarity NPC61411
0.8 Intermediate Similarity NPC127197
0.8 Intermediate Similarity NPC293052
0.8 Intermediate Similarity NPC470223
0.7979 Intermediate Similarity NPC229976
0.7979 Intermediate Similarity NPC472871
0.7978 Intermediate Similarity NPC470047
0.7978 Intermediate Similarity NPC470046
0.7978 Intermediate Similarity NPC474976
0.7978 Intermediate Similarity NPC474790
0.7959 Intermediate Similarity NPC168319
0.7959 Intermediate Similarity NPC194028
0.7957 Intermediate Similarity NPC472866
0.7938 Intermediate Similarity NPC252295
0.7935 Intermediate Similarity NPC226863
0.7935 Intermediate Similarity NPC472870
0.7935 Intermediate Similarity NPC472302
0.7935 Intermediate Similarity NPC117122
0.7931 Intermediate Similarity NPC190211
0.7931 Intermediate Similarity NPC471475
0.7921 Intermediate Similarity NPC475294
0.7917 Intermediate Similarity NPC322063
0.7912 Intermediate Similarity NPC472863
0.7912 Intermediate Similarity NPC195640
0.7912 Intermediate Similarity NPC472869
0.7895 Intermediate Similarity NPC294266
0.7895 Intermediate Similarity NPC84893
0.7872 Intermediate Similarity NPC190442
0.7872 Intermediate Similarity NPC289479
0.7872 Intermediate Similarity NPC204341
0.7872 Intermediate Similarity NPC474018
0.7872 Intermediate Similarity NPC473986
0.7865 Intermediate Similarity NPC476458
0.7865 Intermediate Similarity NPC320514
0.7865 Intermediate Similarity NPC258153
0.7849 Intermediate Similarity NPC5509
0.7849 Intermediate Similarity NPC66344
0.7849 Intermediate Similarity NPC474844
0.7849 Intermediate Similarity NPC174342
0.7835 Intermediate Similarity NPC110937
0.7835 Intermediate Similarity NPC151488
0.7826 Intermediate Similarity NPC236618
0.7826 Intermediate Similarity NPC128644
0.7822 Intermediate Similarity NPC189863
0.7816 Intermediate Similarity NPC470052
0.7816 Intermediate Similarity NPC105197
0.7812 Intermediate Similarity NPC476174
0.7812 Intermediate Similarity NPC84383
0.7812 Intermediate Similarity NPC281134
0.7802 Intermediate Similarity NPC323765
0.7802 Intermediate Similarity NPC65661
0.7802 Intermediate Similarity NPC269638
0.7802 Intermediate Similarity NPC106416
0.7802 Intermediate Similarity NPC86316
0.78 Intermediate Similarity NPC470954
0.7789 Intermediate Similarity NPC475700
0.7789 Intermediate Similarity NPC472303
0.7778 Intermediate Similarity NPC167103
0.7778 Intermediate Similarity NPC193198
0.7766 Intermediate Similarity NPC476369
0.7766 Intermediate Similarity NPC476437
0.7766 Intermediate Similarity NPC51486
0.7766 Intermediate Similarity NPC161638
0.7766 Intermediate Similarity NPC101651
0.7766 Intermediate Similarity NPC474842
0.7766 Intermediate Similarity NPC475965
0.7766 Intermediate Similarity NPC159748
0.7755 Intermediate Similarity NPC57079
0.7755 Intermediate Similarity NPC108368
0.7753 Intermediate Similarity NPC147066
0.7753 Intermediate Similarity NPC477372
0.7753 Intermediate Similarity NPC282293
0.7742 Intermediate Similarity NPC28227
0.7738 Intermediate Similarity NPC305501
0.7732 Intermediate Similarity NPC307164
0.7732 Intermediate Similarity NPC111684
0.7732 Intermediate Similarity NPC29952
0.7732 Intermediate Similarity NPC58052
0.7732 Intermediate Similarity NPC29152
0.7732 Intermediate Similarity NPC319692
0.7732 Intermediate Similarity NPC325960
0.7727 Intermediate Similarity NPC215843
0.7717 Intermediate Similarity NPC264127
0.7717 Intermediate Similarity NPC186975
0.7708 Intermediate Similarity NPC476415
0.7701 Intermediate Similarity NPC316500
0.7701 Intermediate Similarity NPC472300
0.7692 Intermediate Similarity NPC19849
0.7692 Intermediate Similarity NPC178025
0.7692 Intermediate Similarity NPC472864
0.7692 Intermediate Similarity NPC16270
0.7692 Intermediate Similarity NPC16287
0.7692 Intermediate Similarity NPC164577
0.7692 Intermediate Similarity NPC181743
0.7692 Intermediate Similarity NPC30486
0.7692 Intermediate Similarity NPC248758
0.7692 Intermediate Similarity NPC149869
0.7684 Intermediate Similarity NPC470113
0.7677 Intermediate Similarity NPC470906
0.7674 Intermediate Similarity NPC255650
0.767 Intermediate Similarity NPC472825
0.767 Intermediate Similarity NPC220155
0.7667 Intermediate Similarity NPC327969
0.7667 Intermediate Similarity NPC186276
0.7667 Intermediate Similarity NPC472239
0.7667 Intermediate Similarity NPC94200
0.7667 Intermediate Similarity NPC321289
0.7667 Intermediate Similarity NPC142683
0.766 Intermediate Similarity NPC284561
0.766 Intermediate Similarity NPC473039
0.7653 Intermediate Similarity NPC292133
0.7653 Intermediate Similarity NPC253826
0.7653 Intermediate Similarity NPC476768
0.7653 Intermediate Similarity NPC156546
0.7647 Intermediate Similarity NPC266570
0.764 Intermediate Similarity NPC47747
0.7634 Intermediate Similarity NPC30421
0.7634 Intermediate Similarity NPC93778
0.7634 Intermediate Similarity NPC476293
0.7629 Intermediate Similarity NPC280877
0.7629 Intermediate Similarity NPC209355
0.7624 Intermediate Similarity NPC329345
0.7624 Intermediate Similarity NPC473283
0.7624 Intermediate Similarity NPC475526
0.7614 Intermediate Similarity NPC63020
0.7609 Intermediate Similarity NPC177932
0.7609 Intermediate Similarity NPC60350
0.7609 Intermediate Similarity NPC474013
0.7609 Intermediate Similarity NPC474537
0.7609 Intermediate Similarity NPC470048
0.7604 Intermediate Similarity NPC475657
0.7604 Intermediate Similarity NPC79117
0.76 Intermediate Similarity NPC475099
0.7586 Intermediate Similarity NPC198473
0.7586 Intermediate Similarity NPC40353
0.7582 Intermediate Similarity NPC472740
0.7582 Intermediate Similarity NPC30502
0.7582 Intermediate Similarity NPC22611
0.7582 Intermediate Similarity NPC170862
0.7582 Intermediate Similarity NPC477852
0.7582 Intermediate Similarity NPC118423
0.7582 Intermediate Similarity NPC97913
0.7582 Intermediate Similarity NPC271784
0.7576 Intermediate Similarity NPC176845
0.7573 Intermediate Similarity NPC91034
0.7558 Intermediate Similarity NPC20025
0.7556 Intermediate Similarity NPC20096
0.7556 Intermediate Similarity NPC38350
0.7556 Intermediate Similarity NPC474955
0.7556 Intermediate Similarity NPC201912
0.7556 Intermediate Similarity NPC471898
0.7556 Intermediate Similarity NPC278459
0.7556 Intermediate Similarity NPC48673
0.7556 Intermediate Similarity NPC40228
0.7553 Intermediate Similarity NPC215831
0.7553 Intermediate Similarity NPC472220
0.7553 Intermediate Similarity NPC97884
0.7551 Intermediate Similarity NPC160056
0.7549 Intermediate Similarity NPC472868
0.7547 Intermediate Similarity NPC69291
0.7547 Intermediate Similarity NPC475524
0.7547 Intermediate Similarity NPC470063
0.7547 Intermediate Similarity NPC100267
0.7529 Intermediate Similarity NPC197701

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC285982 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
0.8261 Intermediate Similarity NPD5693 Phase 1
0.8068 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.8043 Intermediate Similarity NPD6904 Approved
0.8043 Intermediate Similarity NPD6673 Approved
0.8043 Intermediate Similarity NPD6080 Approved
0.7957 Intermediate Similarity NPD5207 Approved
0.7935 Intermediate Similarity NPD6903 Approved
0.7935 Intermediate Similarity NPD5737 Approved
0.7935 Intermediate Similarity NPD5208 Approved
0.7935 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7935 Intermediate Similarity NPD6672 Approved
0.7912 Intermediate Similarity NPD6409 Approved
0.7912 Intermediate Similarity NPD5330 Approved
0.7912 Intermediate Similarity NPD7146 Approved
0.7912 Intermediate Similarity NPD6098 Approved
0.7912 Intermediate Similarity NPD6684 Approved
0.7912 Intermediate Similarity NPD7334 Approved
0.7912 Intermediate Similarity NPD7521 Approved
0.7812 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7708 Intermediate Similarity NPD6001 Approved
0.7684 Intermediate Similarity NPD5694 Approved
0.7684 Intermediate Similarity NPD6050 Approved
0.7634 Intermediate Similarity NPD3573 Approved
0.7609 Intermediate Similarity NPD1694 Approved
0.7579 Intermediate Similarity NPD5692 Phase 3
0.7475 Intermediate Similarity NPD6084 Phase 2
0.7475 Intermediate Similarity NPD6083 Phase 2
0.7473 Intermediate Similarity NPD4221 Approved
0.7473 Intermediate Similarity NPD4223 Phase 3
0.7419 Intermediate Similarity NPD5329 Approved
0.74 Intermediate Similarity NPD7638 Approved
0.734 Intermediate Similarity NPD5690 Phase 2
0.7327 Intermediate Similarity NPD7639 Approved
0.7327 Intermediate Similarity NPD7640 Approved
0.732 Intermediate Similarity NPD5284 Approved
0.732 Intermediate Similarity NPD5281 Approved
0.7312 Intermediate Similarity NPD4197 Approved
0.7292 Intermediate Similarity NPD6051 Approved
0.7282 Intermediate Similarity NPD6052 Approved
0.7273 Intermediate Similarity NPD5654 Approved
0.7273 Intermediate Similarity NPD7115 Discovery
0.7273 Intermediate Similarity NPD5695 Phase 3
0.7245 Intermediate Similarity NPD6399 Phase 3
0.7238 Intermediate Similarity NPD6614 Approved
0.7228 Intermediate Similarity NPD5696 Approved
0.7209 Intermediate Similarity NPD4747 Approved
0.7209 Intermediate Similarity NPD4691 Approved
0.717 Intermediate Similarity NPD6881 Approved
0.717 Intermediate Similarity NPD6899 Approved
0.7159 Intermediate Similarity NPD4058 Approved
0.7158 Intermediate Similarity NPD4623 Approved
0.7158 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD4519 Discontinued
0.7158 Intermediate Similarity NPD4693 Phase 3
0.7158 Intermediate Similarity NPD4690 Approved
0.7158 Intermediate Similarity NPD4138 Approved
0.7158 Intermediate Similarity NPD5205 Approved
0.7158 Intermediate Similarity NPD4688 Approved
0.7158 Intermediate Similarity NPD4689 Approved
0.7143 Intermediate Similarity NPD6079 Approved
0.7143 Intermediate Similarity NPD4195 Approved
0.7129 Intermediate Similarity NPD5959 Approved
0.7093 Intermediate Similarity NPD4137 Phase 3
0.7075 Intermediate Similarity NPD5697 Approved
0.7037 Intermediate Similarity NPD7290 Approved
0.7037 Intermediate Similarity NPD6883 Approved
0.7037 Intermediate Similarity NPD7102 Approved
0.7033 Intermediate Similarity NPD3617 Approved
0.7021 Intermediate Similarity NPD4788 Approved
0.7009 Intermediate Similarity NPD7320 Approved
0.7009 Intermediate Similarity NPD6011 Approved
0.7 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD7900 Approved
0.7 Intermediate Similarity NPD7748 Approved
0.6981 Remote Similarity NPD6675 Approved
0.6981 Remote Similarity NPD6008 Approved
0.6981 Remote Similarity NPD5739 Approved
0.6981 Remote Similarity NPD7128 Approved
0.6981 Remote Similarity NPD6402 Approved
0.6979 Remote Similarity NPD5280 Approved
0.6979 Remote Similarity NPD4694 Approved
0.6972 Remote Similarity NPD8130 Phase 1
0.6972 Remote Similarity NPD6617 Approved
0.6972 Remote Similarity NPD6869 Approved
0.6972 Remote Similarity NPD6649 Approved
0.6972 Remote Similarity NPD6847 Approved
0.6972 Remote Similarity NPD6650 Approved
0.6966 Remote Similarity NPD5733 Approved
0.6966 Remote Similarity NPD4687 Approved
0.6947 Remote Similarity NPD4786 Approved
0.6947 Remote Similarity NPD3133 Approved
0.6947 Remote Similarity NPD3665 Phase 1
0.6947 Remote Similarity NPD3666 Approved
0.6944 Remote Similarity NPD6012 Approved
0.6944 Remote Similarity NPD6013 Approved
0.6944 Remote Similarity NPD6014 Approved
0.6939 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6939 Remote Similarity NPD5328 Approved
0.6939 Remote Similarity NPD4753 Phase 2
0.6932 Remote Similarity NPD5777 Approved
0.6931 Remote Similarity NPD4629 Approved
0.6931 Remote Similarity NPD5210 Approved
0.6909 Remote Similarity NPD8297 Approved
0.6909 Remote Similarity NPD6882 Approved
0.6869 Remote Similarity NPD5785 Approved
0.6863 Remote Similarity NPD7732 Phase 3
0.6857 Remote Similarity NPD7632 Discontinued
0.6852 Remote Similarity NPD6686 Approved
0.6827 Remote Similarity NPD6404 Discontinued
0.6804 Remote Similarity NPD3618 Phase 1
0.68 Remote Similarity NPD7515 Phase 2
0.6796 Remote Similarity NPD7902 Approved
0.6789 Remote Similarity NPD6372 Approved
0.6789 Remote Similarity NPD6373 Approved
0.678 Remote Similarity NPD7507 Approved
0.6759 Remote Similarity NPD5701 Approved
0.6744 Remote Similarity NPD4224 Phase 2
0.6742 Remote Similarity NPD5276 Approved
0.6742 Remote Similarity NPD6081 Approved
0.6737 Remote Similarity NPD3667 Approved
0.6733 Remote Similarity NPD4202 Approved
0.6703 Remote Similarity NPD8039 Approved
0.6702 Remote Similarity NPD4695 Discontinued
0.6701 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6699 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6699 Remote Similarity NPD7614 Phase 1
0.6699 Remote Similarity NPD5222 Approved
0.6699 Remote Similarity NPD5221 Approved
0.6698 Remote Similarity NPD5211 Phase 2
0.6667 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5286 Approved
0.6667 Remote Similarity NPD4696 Approved
0.6667 Remote Similarity NPD5285 Approved
0.6667 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6635 Remote Similarity NPD5173 Approved
0.6634 Remote Similarity NPD8035 Phase 2
0.6634 Remote Similarity NPD8034 Phase 2
0.6633 Remote Similarity NPD5279 Phase 3
0.6632 Remote Similarity NPD4139 Approved
0.6632 Remote Similarity NPD4692 Approved
0.6612 Remote Similarity NPD7319 Approved
0.6609 Remote Similarity NPD6335 Approved
0.6607 Remote Similarity NPD6053 Discontinued
0.6606 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6604 Remote Similarity NPD5223 Approved
0.6598 Remote Similarity NPD3668 Phase 3
0.6591 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6591 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6591 Remote Similarity NPD5360 Phase 3
0.6579 Remote Similarity NPD6868 Approved
0.6574 Remote Similarity NPD5141 Approved
0.6569 Remote Similarity NPD5133 Approved
0.6552 Remote Similarity NPD7101 Approved
0.6552 Remote Similarity NPD7100 Approved
0.6549 Remote Similarity NPD6858 Approved
0.6549 Remote Similarity NPD7094 Approved
0.6549 Remote Similarity NPD4632 Approved
0.6542 Remote Similarity NPD5226 Approved
0.6542 Remote Similarity NPD5225 Approved
0.6542 Remote Similarity NPD5224 Approved
0.6542 Remote Similarity NPD4633 Approved
0.6542 Remote Similarity NPD5091 Approved
0.6535 Remote Similarity NPD4096 Approved
0.6522 Remote Similarity NPD3702 Approved
0.6522 Remote Similarity NPD6317 Approved
0.65 Remote Similarity NPD4518 Approved
0.6486 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6481 Remote Similarity NPD5175 Approved
0.6481 Remote Similarity NPD5174 Approved
0.6476 Remote Similarity NPD4755 Approved
0.6471 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6466 Remote Similarity NPD7327 Approved
0.6466 Remote Similarity NPD7328 Approved
0.6466 Remote Similarity NPD6313 Approved
0.6466 Remote Similarity NPD6314 Approved
0.6441 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6435 Remote Similarity NPD6274 Approved
0.6429 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6417 Remote Similarity NPD7492 Approved
0.6415 Remote Similarity NPD4225 Approved
0.6413 Remote Similarity NPD4784 Approved
0.6413 Remote Similarity NPD4785 Approved
0.6413 Remote Similarity NPD6113 Clinical (unspecified phase)
0.641 Remote Similarity NPD7516 Approved
0.6393 Remote Similarity NPD7736 Approved
0.6392 Remote Similarity NPD5209 Approved
0.6381 Remote Similarity NPD4697 Phase 3
0.6379 Remote Similarity NPD6009 Approved
0.6374 Remote Similarity NPD4243 Approved
0.6364 Remote Similarity NPD5363 Approved
0.6364 Remote Similarity NPD6616 Approved
0.6356 Remote Similarity NPD8377 Approved
0.6356 Remote Similarity NPD6319 Approved
0.6356 Remote Similarity NPD6054 Approved
0.6356 Remote Similarity NPD8294 Approved
0.6355 Remote Similarity NPD4700 Approved
0.6333 Remote Similarity NPD7604 Phase 2
0.6327 Remote Similarity NPD5362 Discontinued
0.6327 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6311 Remote Similarity NPD7637 Suspended

Structure

External Identifiers

PubChem CID   50908214
ChEMBL   CHEMBL1651320
ZINC  

Physicochemical Properties

Molecular Weight:  412.30
ALogP:  2.5338
MLogP:  4.1
XLogP:  7.657
# Rotatable Bonds:  7
Polar Surface Area:  43.37
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  30

Download Data

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Biological Activities  
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