Natural Product: NPC91665

Natural Product ID:  NPC91665
Common Name:   Aglaiabbreviatin E
IUPAC Name:   (5R,8R,9R,10R,13R,14R,17S)-17-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Synonyms:   Aglaiabbreviatin E
Molecular Formula:   C30H48O2
Standard InCHIKey:  UEMOSIMEJKJGBC-MBMJWOSHSA-N
Standard InCHI:  InChI=1S/C30H48O2/c1-20(10-9-16-26(2,3)32)21-13-18-29(7)22(21)11-12-24-28(6)17-15-25(31)27(4,5)23(28)14-19-30(24,29)8/h9,16,21-24,32H,1,10-15,17-19H2,2-8H3/b16-9+/t21-,22-,23+,24-,28+,29-,30-/m1/s1
Canonical SMILES:  C=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)C/C=C/C(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
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 = 2700 nM 21087017
NPT2 Others Unspecified IC50 = 830 nM 21087017
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 = 4200 nM 21087017
NPT111 Cell Line K562 Homo sapiens IC50 = 1800 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 NPC91665 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
0.8933 High Similarity NPC470557
0.8889 High Similarity NPC40574
0.8816 High Similarity NPC470052
0.875 High Similarity NPC182815
0.8701 High Similarity NPC215843
0.863 High Similarity NPC214770
0.863 High Similarity NPC477856
0.8625 High Similarity NPC178025
0.8625 High Similarity NPC181743
0.8625 High Similarity NPC16287
0.8611 High Similarity NPC20610
0.8608 High Similarity NPC472239
0.8571 High Similarity NPC82635
0.8537 High Similarity NPC476293
0.8519 High Similarity NPC60350
0.8514 High Similarity NPC115023
0.8514 High Similarity NPC470078
0.8481 Intermediate Similarity NPC4166
0.8421 Intermediate Similarity NPC255650
0.8421 Intermediate Similarity NPC293803
0.84 Intermediate Similarity NPC474228
0.84 Intermediate Similarity NPC251705
0.84 Intermediate Similarity NPC303613
0.8378 Intermediate Similarity NPC159577
0.8378 Intermediate Similarity NPC282593
0.8378 Intermediate Similarity NPC307176
0.8378 Intermediate Similarity NPC35734
0.8375 Intermediate Similarity NPC142253
0.8375 Intermediate Similarity NPC311092
0.8375 Intermediate Similarity NPC469804
0.8375 Intermediate Similarity NPC469805
0.8375 Intermediate Similarity NPC3511
0.8375 Intermediate Similarity NPC472867
0.8333 Intermediate Similarity NPC323005
0.8333 Intermediate Similarity NPC2983
0.8312 Intermediate Similarity NPC69408
0.8293 Intermediate Similarity NPC471224
0.8293 Intermediate Similarity NPC269638
0.8289 Intermediate Similarity NPC309852
0.8272 Intermediate Similarity NPC41539
0.8272 Intermediate Similarity NPC279639
0.8272 Intermediate Similarity NPC3856
0.8267 Intermediate Similarity NPC305501
0.8267 Intermediate Similarity NPC234707
0.8267 Intermediate Similarity NPC54123
0.8243 Intermediate Similarity NPC139397
0.8171 Intermediate Similarity NPC87552
0.8158 Intermediate Similarity NPC470045
0.8158 Intermediate Similarity NPC470044
0.8148 Intermediate Similarity NPC469806
0.8148 Intermediate Similarity NPC469799
0.814 Intermediate Similarity NPC475806
0.8133 Intermediate Similarity NPC265782
0.8133 Intermediate Similarity NPC251929
0.8133 Intermediate Similarity NPC260040
0.8133 Intermediate Similarity NPC2634
0.8125 Intermediate Similarity NPC469797
0.8125 Intermediate Similarity NPC474509
0.8125 Intermediate Similarity NPC469798
0.8118 Intermediate Similarity NPC262043
0.8095 Intermediate Similarity NPC128644
0.8095 Intermediate Similarity NPC136948
0.8082 Intermediate Similarity NPC189917
0.8082 Intermediate Similarity NPC96812
0.8082 Intermediate Similarity NPC107704
0.8082 Intermediate Similarity NPC39462
0.8082 Intermediate Similarity NPC168824
0.8082 Intermediate Similarity NPC43300
0.8072 Intermediate Similarity NPC137493
0.8072 Intermediate Similarity NPC474083
0.8072 Intermediate Similarity NPC8571
0.8072 Intermediate Similarity NPC472940
0.8072 Intermediate Similarity NPC472931
0.8056 Intermediate Similarity NPC469662
0.8052 Intermediate Similarity NPC474796
0.8052 Intermediate Similarity NPC474797
0.8052 Intermediate Similarity NPC255021
0.8052 Intermediate Similarity NPC329866
0.8026 Intermediate Similarity NPC133253
0.8025 Intermediate Similarity NPC147066
0.8023 Intermediate Similarity NPC320026
0.8 Intermediate Similarity NPC477857
0.8 Intermediate Similarity NPC286814
0.7976 Intermediate Similarity NPC469994
0.7955 Intermediate Similarity NPC8993
0.7949 Intermediate Similarity NPC473171
0.7949 Intermediate Similarity NPC469803
0.7949 Intermediate Similarity NPC476346
0.7931 Intermediate Similarity NPC23217
0.7927 Intermediate Similarity NPC193347
0.7927 Intermediate Similarity NPC145143
0.7927 Intermediate Similarity NPC320514
0.7922 Intermediate Similarity NPC109576
0.7922 Intermediate Similarity NPC130016
0.7922 Intermediate Similarity NPC180015
0.7922 Intermediate Similarity NPC56747
0.7917 Intermediate Similarity NPC202118
0.7917 Intermediate Similarity NPC197238
0.7907 Intermediate Similarity NPC309603
0.7907 Intermediate Similarity NPC473999
0.7882 Intermediate Similarity NPC93778
0.7875 Intermediate Similarity NPC471409
0.7875 Intermediate Similarity NPC275494
0.7867 Intermediate Similarity NPC142754
0.7867 Intermediate Similarity NPC296697
0.7867 Intermediate Similarity NPC39157
0.7867 Intermediate Similarity NPC82477
0.7857 Intermediate Similarity NPC29447
0.7841 Intermediate Similarity NPC474736
0.7831 Intermediate Similarity NPC167103
0.7831 Intermediate Similarity NPC470047
0.7831 Intermediate Similarity NPC470046
0.7816 Intermediate Similarity NPC48010
0.7805 Intermediate Similarity NPC474484
0.7805 Intermediate Similarity NPC103754
0.7805 Intermediate Similarity NPC38350
0.7805 Intermediate Similarity NPC201912
0.7792 Intermediate Similarity NPC190035
0.7792 Intermediate Similarity NPC21944
0.7791 Intermediate Similarity NPC117122
0.7791 Intermediate Similarity NPC193360
0.7778 Intermediate Similarity NPC477371
0.7778 Intermediate Similarity NPC60565
0.7765 Intermediate Similarity NPC472869
0.7753 Intermediate Similarity NPC292793
0.775 Intermediate Similarity NPC66105
0.7738 Intermediate Similarity NPC59453
0.7738 Intermediate Similarity NPC144258
0.7738 Intermediate Similarity NPC221758
0.7738 Intermediate Similarity NPC85774
0.7738 Intermediate Similarity NPC473157
0.7738 Intermediate Similarity NPC82902
0.7738 Intermediate Similarity NPC214043
0.7733 Intermediate Similarity NPC20181
0.7733 Intermediate Similarity NPC220210
0.7733 Intermediate Similarity NPC176107
0.7727 Intermediate Similarity NPC473998
0.7727 Intermediate Similarity NPC204341
0.7711 Intermediate Similarity NPC477858
0.7711 Intermediate Similarity NPC260956
0.7692 Intermediate Similarity NPC107243
0.7692 Intermediate Similarity NPC474488
0.7683 Intermediate Similarity NPC472478
0.7674 Intermediate Similarity NPC58063
0.7674 Intermediate Similarity NPC90652
0.7674 Intermediate Similarity NPC317590
0.7674 Intermediate Similarity NPC236618
0.7667 Intermediate Similarity NPC259286
0.7667 Intermediate Similarity NPC476174
0.7667 Intermediate Similarity NPC271195
0.7667 Intermediate Similarity NPC84383
0.7654 Intermediate Similarity NPC179028
0.7647 Intermediate Similarity NPC274724
0.7647 Intermediate Similarity NPC469948
0.7647 Intermediate Similarity NPC474218
0.7632 Intermediate Similarity NPC260474
0.7632 Intermediate Similarity NPC188292
0.7625 Intermediate Similarity NPC469796
0.7625 Intermediate Similarity NPC469793
0.7619 Intermediate Similarity NPC477852
0.7619 Intermediate Similarity NPC83569
0.7619 Intermediate Similarity NPC215893
0.7619 Intermediate Similarity NPC474976
0.7619 Intermediate Similarity NPC69279
0.7619 Intermediate Similarity NPC472740
0.7619 Intermediate Similarity NPC477373
0.7619 Intermediate Similarity NPC474790
0.7614 Intermediate Similarity NPC69622
0.76 Intermediate Similarity NPC92327
0.7595 Intermediate Similarity NPC159497
0.759 Intermediate Similarity NPC473217
0.759 Intermediate Similarity NPC477372
0.7586 Intermediate Similarity NPC472870
0.7586 Intermediate Similarity NPC470417
0.7582 Intermediate Similarity NPC249954
0.7582 Intermediate Similarity NPC160056
0.7582 Intermediate Similarity NPC29152
0.7564 Intermediate Similarity NPC225467
0.7564 Intermediate Similarity NPC223187
0.7564 Intermediate Similarity NPC5701
0.7564 Intermediate Similarity NPC181204
0.7561 Intermediate Similarity NPC170793
0.7561 Intermediate Similarity NPC231431
0.7561 Intermediate Similarity NPC90965
0.7561 Intermediate Similarity NPC190211
0.7561 Intermediate Similarity NPC192744
0.7561 Intermediate Similarity NPC158846
0.7561 Intermediate Similarity NPC201459
0.7558 Intermediate Similarity NPC474778
0.7558 Intermediate Similarity NPC145879
0.7558 Intermediate Similarity NPC186975
0.7558 Intermediate Similarity NPC470051
0.7558 Intermediate Similarity NPC470050
0.7558 Intermediate Similarity NPC475022
0.7558 Intermediate Similarity NPC474732
0.7558 Intermediate Similarity NPC31564
0.7558 Intermediate Similarity NPC51014
0.7558 Intermediate Similarity NPC118648
0.7558 Intermediate Similarity NPC472479
0.7558 Intermediate Similarity NPC222613

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC91665 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
0.8378 Intermediate Similarity NPD4747 Approved
0.8243 Intermediate Similarity NPD4137 Phase 3
0.8133 Intermediate Similarity NPD4691 Approved
0.8108 Intermediate Similarity NPD3621 Clinical (unspecified phase)
0.8052 Intermediate Similarity NPD4687 Approved
0.8052 Intermediate Similarity NPD4058 Approved
0.8052 Intermediate Similarity NPD5733 Approved
0.7927 Intermediate Similarity NPD4223 Phase 3
0.7927 Intermediate Similarity NPD4221 Approved
0.7857 Intermediate Similarity NPD5329 Approved
0.7792 Intermediate Similarity NPD5276 Approved
0.7765 Intermediate Similarity NPD4623 Approved
0.7765 Intermediate Similarity NPD4519 Discontinued
0.7738 Intermediate Similarity NPD4197 Approved
0.7738 Intermediate Similarity NPD4786 Approved
0.7558 Intermediate Similarity NPD4693 Phase 3
0.7558 Intermediate Similarity NPD5690 Phase 2
0.7558 Intermediate Similarity NPD4690 Approved
0.7558 Intermediate Similarity NPD4689 Approved
0.7558 Intermediate Similarity NPD4688 Approved
0.7558 Intermediate Similarity NPD5205 Approved
0.7558 Intermediate Similarity NPD4138 Approved
0.75 Intermediate Similarity NPD3667 Approved
0.7412 Intermediate Similarity NPD4788 Approved
0.7363 Intermediate Similarity NPD5769 Clinical (unspecified phase)
0.7356 Intermediate Similarity NPD4694 Approved
0.7356 Intermediate Similarity NPD6098 Approved
0.7356 Intermediate Similarity NPD5280 Approved
0.7349 Intermediate Similarity NPD4195 Approved
0.7333 Intermediate Similarity NPD6079 Approved
0.7326 Intermediate Similarity NPD3665 Phase 1
0.7326 Intermediate Similarity NPD3666 Approved
0.7326 Intermediate Similarity NPD3133 Approved
0.7303 Intermediate Similarity NPD5328 Approved
0.7303 Intermediate Similarity NPD4753 Phase 2
0.7229 Intermediate Similarity NPD3617 Approved
0.7229 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD4139 Approved
0.7176 Intermediate Similarity NPD4692 Approved
0.716 Intermediate Similarity NPD4785 Approved
0.716 Intermediate Similarity NPD4784 Approved
0.7159 Intermediate Similarity NPD3618 Phase 1
0.7159 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5284 Approved
0.7143 Intermediate Similarity NPD5281 Approved
0.7126 Intermediate Similarity NPD3668 Phase 3
0.7125 Intermediate Similarity NPD4243 Approved
0.7111 Intermediate Similarity NPD6904 Approved
0.7111 Intermediate Similarity NPD6080 Approved
0.7111 Intermediate Similarity NPD6673 Approved
0.7097 Intermediate Similarity NPD5210 Approved
0.7097 Intermediate Similarity NPD4629 Approved
0.7065 Intermediate Similarity NPD6399 Phase 3
0.7065 Intermediate Similarity NPD4202 Approved
0.7011 Intermediate Similarity NPD3527 Clinical (unspecified phase)
0.701 Intermediate Similarity NPD5211 Phase 2
0.7 Intermediate Similarity NPD5208 Approved
0.7 Intermediate Similarity NPD5737 Approved
0.7 Intermediate Similarity NPD6672 Approved
0.7 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.6966 Remote Similarity NPD7146 Approved
0.6966 Remote Similarity NPD6684 Approved
0.6966 Remote Similarity NPD5279 Phase 3
0.6966 Remote Similarity NPD7334 Approved
0.6966 Remote Similarity NPD5330 Approved
0.6966 Remote Similarity NPD7521 Approved
0.6966 Remote Similarity NPD6409 Approved
0.6962 Remote Similarity NPD5360 Phase 3
0.6962 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6957 Remote Similarity NPD5693 Phase 1
0.6947 Remote Similarity NPD6084 Phase 2
0.6947 Remote Similarity NPD6083 Phase 2
0.6869 Remote Similarity NPD5141 Approved
0.686 Remote Similarity NPD4695 Discontinued
0.686 Remote Similarity NPD7514 Phase 3
0.686 Remote Similarity NPD7525 Registered
0.6854 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6848 Remote Similarity NPD4096 Approved
0.6848 Remote Similarity NPD5207 Approved
0.6842 Remote Similarity NPD5221 Approved
0.6842 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6842 Remote Similarity NPD5222 Approved
0.6824 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6813 Remote Similarity NPD6903 Approved
0.6813 Remote Similarity NPD4518 Approved
0.6804 Remote Similarity NPD5286 Approved
0.6804 Remote Similarity NPD4696 Approved
0.6804 Remote Similarity NPD5285 Approved
0.6782 Remote Similarity NPD8028 Phase 2
0.6774 Remote Similarity NPD6050 Approved
0.6774 Remote Similarity NPD5694 Approved
0.6771 Remote Similarity NPD4755 Approved
0.6771 Remote Similarity NPD5173 Approved
0.6737 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6737 Remote Similarity NPD5695 Phase 3
0.6735 Remote Similarity NPD5223 Approved
0.6702 Remote Similarity NPD5133 Approved
0.6701 Remote Similarity NPD5696 Approved
0.6667 Remote Similarity NPD5225 Approved
0.6667 Remote Similarity NPD4190 Phase 3
0.6667 Remote Similarity NPD4633 Approved
0.6667 Remote Similarity NPD5692 Phase 3
0.6667 Remote Similarity NPD5091 Approved
0.6667 Remote Similarity NPD7332 Phase 2
0.6667 Remote Similarity NPD4697 Phase 3
0.6667 Remote Similarity NPD5226 Approved
0.6667 Remote Similarity NPD5224 Approved
0.6667 Remote Similarity NPD5275 Approved
0.6667 Remote Similarity NPD7339 Approved
0.6667 Remote Similarity NPD6942 Approved
0.6633 Remote Similarity NPD4700 Approved
0.6633 Remote Similarity NPD7639 Approved
0.6633 Remote Similarity NPD6404 Discontinued
0.6633 Remote Similarity NPD7640 Approved
0.6632 Remote Similarity NPD6001 Approved
0.6628 Remote Similarity NPD7145 Approved
0.66 Remote Similarity NPD5174 Approved
0.66 Remote Similarity NPD5175 Approved
0.6596 Remote Similarity NPD7515 Phase 2
0.6596 Remote Similarity NPD7637 Suspended
0.6591 Remote Similarity NPD6902 Approved
0.6585 Remote Similarity NPD4789 Approved
0.6585 Remote Similarity NPD7144 Approved
0.6585 Remote Similarity NPD7143 Approved
0.6559 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6548 Remote Similarity NPD6926 Approved
0.6548 Remote Similarity NPD6924 Approved
0.6531 Remote Similarity NPD7638 Approved
0.6522 Remote Similarity NPD3573 Approved
0.6522 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6512 Remote Similarity NPD6932 Approved
0.6512 Remote Similarity NPD5776 Phase 2
0.6512 Remote Similarity NPD6925 Approved
0.6506 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6506 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6506 Remote Similarity NPD7150 Approved
0.6506 Remote Similarity NPD6081 Approved
0.6506 Remote Similarity NPD4758 Discontinued
0.6506 Remote Similarity NPD7152 Approved
0.6506 Remote Similarity NPD7151 Approved
0.6505 Remote Similarity NPD6881 Approved
0.6505 Remote Similarity NPD6899 Approved
0.65 Remote Similarity NPD4224 Phase 2
0.6481 Remote Similarity NPD7115 Discovery
0.6477 Remote Similarity NPD6930 Phase 2
0.6477 Remote Similarity NPD6931 Approved
0.6471 Remote Similarity NPD5739 Approved
0.6471 Remote Similarity NPD7128 Approved
0.6471 Remote Similarity NPD6675 Approved
0.6471 Remote Similarity NPD6402 Approved
0.6463 Remote Similarity NPD6922 Approved
0.6463 Remote Similarity NPD6923 Approved
0.6458 Remote Similarity NPD7748 Approved
0.6447 Remote Similarity NPD287 Approved
0.6444 Remote Similarity NPD5362 Discontinued
0.6436 Remote Similarity NPD4754 Approved
0.6421 Remote Similarity NPD8035 Phase 2
0.6421 Remote Similarity NPD8034 Phase 2
0.6408 Remote Similarity NPD5697 Approved
0.6395 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6395 Remote Similarity NPD6933 Approved
0.6386 Remote Similarity NPD4245 Approved
0.6386 Remote Similarity NPD4244 Approved
0.6383 Remote Similarity NPD6051 Approved
0.6381 Remote Similarity NPD7102 Approved
0.6381 Remote Similarity NPD7290 Approved
0.6381 Remote Similarity NPD6883 Approved
0.6375 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6364 Remote Similarity NPD6929 Approved
0.6346 Remote Similarity NPD6011 Approved
0.6346 Remote Similarity NPD4729 Approved
0.6346 Remote Similarity NPD4730 Approved
0.6346 Remote Similarity NPD7320 Approved
0.6333 Remote Similarity NPD4269 Approved
0.6333 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6333 Remote Similarity NPD4270 Approved
0.6321 Remote Similarity NPD6649 Approved
0.6321 Remote Similarity NPD8130 Phase 1
0.6321 Remote Similarity NPD6847 Approved
0.6321 Remote Similarity NPD6869 Approved
0.6321 Remote Similarity NPD6650 Approved
0.6321 Remote Similarity NPD6617 Approved
0.6311 Remote Similarity NPD4768 Approved
0.6311 Remote Similarity NPD4767 Approved
0.6296 Remote Similarity NPD7331 Phase 2
0.6292 Remote Similarity NPD4252 Approved
0.6286 Remote Similarity NPD6372 Approved
0.6286 Remote Similarity NPD6014 Approved
0.6286 Remote Similarity NPD6013 Approved
0.6286 Remote Similarity NPD6373 Approved
0.6286 Remote Similarity NPD6012 Approved
0.6275 Remote Similarity NPD6052 Approved
0.6265 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6265 Remote Similarity NPD3698 Phase 2
0.6265 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6264 Remote Similarity NPD6695 Phase 3
0.6263 Remote Similarity NPD7902 Approved
0.6262 Remote Similarity NPD8297 Approved
0.6262 Remote Similarity NPD6882 Approved
0.625 Remote Similarity NPD6614 Approved

Structure

External Identifiers

PubChem CID   50908449
ChEMBL   CHEMBL1651318
ZINC  

Physicochemical Properties

Molecular Weight:  440.37
ALogP:  3.8157
MLogP:  4.54
XLogP:  9.22
# Rotatable Bonds:  12
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  32

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