Natural Product: NPC50658

Natural Product ID:  NPC50658
Common Name:   Aegicerin
IUPAC Name:  
Synonyms:   Aegicerin
Molecular Formula:   C30H48O3
Standard InCHIKey:  HAORCLCFRZGQJZ-FZUFEACKSA-N
Standard InCHI:  InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-22,31H,8-18H2,1-7H3/t19-,20+,21+,22-,26-,27+,28-,29+,30-/m0/s1
Canonical SMILES:  O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)CC(=O)[C@@]1([C@H]3CC(C)(C)CC1)CO2)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
NPO807 Lasiolaena morii Species Asteraceae Eukaryota UNPD*
NPO24324 Halobacterium salinarum Species Halobacteriaceae Archaea UNPD*
NPO21935 Exallage auricularia Species Rubiaceae Eukaryota UNPD*
NPO1872 Picramnia latifolia Species Picramniaceae Eukaryota UNPD*
NPO10581 Allium erubescens Species Amaryllidaceae Eukaryota UNPD*
NPO11826 Arctotis revoluta Species Asteraceae Eukaryota UNPD*
NPO20080 Lepisorus thunbergianus Species Polypodiaceae Eukaryota UNPD*
NPO21437 Rhododendron aureum Species Ericaceae Eukaryota UNPD*
NPO10403 Ficus nitida Species Ficidae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 3.1 ug/ml 16724857
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 1.6 ug/ml 16724857
NPT189 Cell Line Vero Chlorocebus aethiops GI50 > 40 ug/ml 16724857

  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 NPC50658 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
0.9615 High Similarity NPC25037
0.9615 High Similarity NPC34984
0.9231 High Similarity NPC280781
0.9231 High Similarity NPC48756
0.9067 High Similarity NPC168511
0.9067 High Similarity NPC159325
0.8933 High Similarity NPC282905
0.8933 High Similarity NPC477229
0.8933 High Similarity NPC68426
0.8889 High Similarity NPC105895
0.8831 High Similarity NPC108840
0.878 High Similarity NPC62572
0.8718 High Similarity NPC23884
0.8701 High Similarity NPC267753
0.8571 High Similarity NPC130011
0.85 High Similarity NPC73013
0.8462 Intermediate Similarity NPC195155
0.8462 Intermediate Similarity NPC174964
0.8462 Intermediate Similarity NPC97534
0.8442 Intermediate Similarity NPC81759
0.8434 Intermediate Similarity NPC474996
0.84 Intermediate Similarity NPC2568
0.84 Intermediate Similarity NPC180777
0.84 Intermediate Similarity NPC103647
0.84 Intermediate Similarity NPC260319
0.8375 Intermediate Similarity NPC243594
0.8375 Intermediate Similarity NPC31031
0.8375 Intermediate Similarity NPC472608
0.8372 Intermediate Similarity NPC67653
0.8372 Intermediate Similarity NPC471459
0.8354 Intermediate Similarity NPC475742
0.8354 Intermediate Similarity NPC5767
0.8312 Intermediate Similarity NPC247195
0.8312 Intermediate Similarity NPC89310
0.8295 Intermediate Similarity NPC472148
0.8295 Intermediate Similarity NPC472147
0.8293 Intermediate Similarity NPC58631
0.8293 Intermediate Similarity NPC271572
0.8293 Intermediate Similarity NPC474870
0.8276 Intermediate Similarity NPC185529
0.8276 Intermediate Similarity NPC472146
0.825 Intermediate Similarity NPC221420
0.8214 Intermediate Similarity NPC473299
0.8214 Intermediate Similarity NPC219535
0.8214 Intermediate Similarity NPC237938
0.8205 Intermediate Similarity NPC232112
0.8205 Intermediate Similarity NPC253805
0.8193 Intermediate Similarity NPC289486
0.8193 Intermediate Similarity NPC61107
0.8161 Intermediate Similarity NPC61688
0.8158 Intermediate Similarity NPC475977
0.8152 Intermediate Similarity NPC80417
0.8148 Intermediate Similarity NPC26029
0.8125 Intermediate Similarity NPC472486
0.8125 Intermediate Similarity NPC472487
0.8095 Intermediate Similarity NPC269684
0.8077 Intermediate Similarity NPC290058
0.8077 Intermediate Similarity NPC320549
0.8077 Intermediate Similarity NPC151018
0.8077 Intermediate Similarity NPC58057
0.8077 Intermediate Similarity NPC156277
0.8072 Intermediate Similarity NPC476071
0.8052 Intermediate Similarity NPC213178
0.8052 Intermediate Similarity NPC131892
0.8052 Intermediate Similarity NPC327728
0.8052 Intermediate Similarity NPC6120
0.8046 Intermediate Similarity NPC473319
0.8046 Intermediate Similarity NPC3032
0.8046 Intermediate Similarity NPC131104
0.8025 Intermediate Similarity NPC298168
0.8025 Intermediate Similarity NPC143133
0.8025 Intermediate Similarity NPC475031
0.8023 Intermediate Similarity NPC83242
0.8022 Intermediate Similarity NPC163685
0.8 Intermediate Similarity NPC125767
0.8 Intermediate Similarity NPC21220
0.8 Intermediate Similarity NPC273366
0.8 Intermediate Similarity NPC477434
0.8 Intermediate Similarity NPC471044
0.8 Intermediate Similarity NPC473336
0.7979 Intermediate Similarity NPC80640
0.7952 Intermediate Similarity NPC261616
0.7912 Intermediate Similarity NPC82633
0.7882 Intermediate Similarity NPC217559
0.7882 Intermediate Similarity NPC268578
0.7882 Intermediate Similarity NPC292458
0.7875 Intermediate Similarity NPC254340
0.7865 Intermediate Similarity NPC18536
0.7865 Intermediate Similarity NPC475211
0.7865 Intermediate Similarity NPC50443
0.7865 Intermediate Similarity NPC88337
0.7826 Intermediate Similarity NPC235109
0.7816 Intermediate Similarity NPC80700
0.7816 Intermediate Similarity NPC120395
0.7812 Intermediate Similarity NPC267637
0.7805 Intermediate Similarity NPC307865
0.7802 Intermediate Similarity NPC309127
0.7802 Intermediate Similarity NPC247877
0.7792 Intermediate Similarity NPC472984
0.7791 Intermediate Similarity NPC474482
0.7791 Intermediate Similarity NPC319909
0.7791 Intermediate Similarity NPC50438
0.7791 Intermediate Similarity NPC475745
0.7778 Intermediate Similarity NPC159789
0.7778 Intermediate Similarity NPC212733
0.7765 Intermediate Similarity NPC268040
0.7765 Intermediate Similarity NPC13494
0.7765 Intermediate Similarity NPC30583
0.775 Intermediate Similarity NPC475230
0.7733 Intermediate Similarity NPC290791
0.7733 Intermediate Similarity NPC292419
0.7732 Intermediate Similarity NPC273189
0.7732 Intermediate Similarity NPC184805
0.7727 Intermediate Similarity NPC252714
0.7727 Intermediate Similarity NPC57469
0.7722 Intermediate Similarity NPC476731
0.7711 Intermediate Similarity NPC475725
0.7701 Intermediate Similarity NPC131350
0.7701 Intermediate Similarity NPC477445
0.7692 Intermediate Similarity NPC474954
0.7692 Intermediate Similarity NPC49776
0.7692 Intermediate Similarity NPC473225
0.7692 Intermediate Similarity NPC281203
0.7692 Intermediate Similarity NPC475893
0.7692 Intermediate Similarity NPC31187
0.7692 Intermediate Similarity NPC100917
0.7692 Intermediate Similarity NPC63118
0.7692 Intermediate Similarity NPC469724
0.7692 Intermediate Similarity NPC474436
0.7683 Intermediate Similarity NPC4209
0.7674 Intermediate Similarity NPC475726
0.7674 Intermediate Similarity NPC472743
0.766 Intermediate Similarity NPC472144
0.766 Intermediate Similarity NPC164349
0.7654 Intermediate Similarity NPC133922
0.7654 Intermediate Similarity NPC280026
0.7654 Intermediate Similarity NPC167702
0.7654 Intermediate Similarity NPC477508
0.7653 Intermediate Similarity NPC471430
0.764 Intermediate Similarity NPC471221
0.764 Intermediate Similarity NPC226491
0.764 Intermediate Similarity NPC90676
0.764 Intermediate Similarity NPC477614
0.7625 Intermediate Similarity NPC473267
0.7619 Intermediate Similarity NPC275243
0.7619 Intermediate Similarity NPC201276
0.7619 Intermediate Similarity NPC245029
0.7619 Intermediate Similarity NPC31302
0.7619 Intermediate Similarity NPC320144
0.7619 Intermediate Similarity NPC80891
0.7614 Intermediate Similarity NPC472738
0.7614 Intermediate Similarity NPC475862
0.7614 Intermediate Similarity NPC74363
0.7609 Intermediate Similarity NPC206878
0.7595 Intermediate Similarity NPC324607
0.7595 Intermediate Similarity NPC321732
0.759 Intermediate Similarity NPC317913
0.759 Intermediate Similarity NPC472746
0.759 Intermediate Similarity NPC112463
0.759 Intermediate Similarity NPC207010
0.759 Intermediate Similarity NPC477918
0.7586 Intermediate Similarity NPC181871
0.7586 Intermediate Similarity NPC9060
0.7582 Intermediate Similarity NPC475416
0.7564 Intermediate Similarity NPC204233
0.7564 Intermediate Similarity NPC41542
0.7564 Intermediate Similarity NPC48079
0.7561 Intermediate Similarity NPC179858
0.7561 Intermediate Similarity NPC72444
0.7558 Intermediate Similarity NPC328007
0.7558 Intermediate Similarity NPC317066
0.7556 Intermediate Similarity NPC477443
0.7556 Intermediate Similarity NPC477440
0.7556 Intermediate Similarity NPC69627
0.7553 Intermediate Similarity NPC472145
0.7532 Intermediate Similarity NPC260116
0.7532 Intermediate Similarity NPC80463
0.7531 Intermediate Similarity NPC474755
0.7531 Intermediate Similarity NPC310766
0.7531 Intermediate Similarity NPC109510
0.7529 Intermediate Similarity NPC470609
0.7528 Intermediate Similarity NPC73064
0.7528 Intermediate Similarity NPC263802
0.75 Intermediate Similarity NPC324700
0.75 Intermediate Similarity NPC87393
0.75 Intermediate Similarity NPC80089
0.75 Intermediate Similarity NPC34046
0.75 Intermediate Similarity NPC171426
0.75 Intermediate Similarity NPC133954
0.75 Intermediate Similarity NPC476189
0.75 Intermediate Similarity NPC282454
0.75 Intermediate Similarity NPC292553
0.75 Intermediate Similarity NPC471902
0.75 Intermediate Similarity NPC473690
0.75 Intermediate Similarity NPC287118
0.75 Intermediate Similarity NPC185465
0.75 Intermediate Similarity NPC474572
0.75 Intermediate Similarity NPC224802
0.7474 Intermediate Similarity NPC234617
0.7474 Intermediate Similarity NPC124703

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC50658 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
0.8077 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.8077 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.8052 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.8052 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD3703 Phase 2
0.7722 Intermediate Similarity NPD4245 Approved
0.7722 Intermediate Similarity NPD4244 Approved
0.7692 Intermediate Similarity NPD5360 Phase 3
0.7692 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7683 Intermediate Similarity NPD6117 Approved
0.7654 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7595 Intermediate Similarity NPD3698 Phase 2
0.759 Intermediate Similarity NPD6116 Phase 1
0.75 Intermediate Similarity NPD6114 Approved
0.75 Intermediate Similarity NPD6118 Approved
0.75 Intermediate Similarity NPD6115 Approved
0.75 Intermediate Similarity NPD4789 Approved
0.75 Intermediate Similarity NPD6697 Approved
0.7308 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7294 Intermediate Similarity NPD3671 Phase 1
0.7204 Intermediate Similarity NPD8034 Phase 2
0.7204 Intermediate Similarity NPD8035 Phase 2
0.7195 Intermediate Similarity NPD5777 Approved
0.7195 Intermediate Similarity NPD4758 Discontinued
0.7053 Intermediate Similarity NPD7748 Approved
0.7021 Intermediate Similarity NPD7515 Phase 2
0.701 Intermediate Similarity NPD7902 Approved
0.7 Intermediate Similarity NPD4224 Phase 2
0.6951 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6941 Remote Similarity NPD3702 Approved
0.6897 Remote Similarity NPD5364 Discontinued
0.6848 Remote Similarity NPD3618 Phase 1
0.6786 Remote Similarity NPD6081 Approved
0.6703 Remote Similarity NPD4788 Approved
0.6701 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6701 Remote Similarity NPD7900 Approved
0.6667 Remote Similarity NPD4787 Phase 1
0.6632 Remote Similarity NPD5328 Approved
0.663 Remote Similarity NPD4786 Approved
0.6629 Remote Similarity NPD7645 Phase 2
0.6602 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6593 Remote Similarity NPD3667 Approved
0.6556 Remote Similarity NPD6928 Phase 2
0.6495 Remote Similarity NPD6079 Approved
0.6489 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6429 Remote Similarity NPD6399 Phase 3
0.6429 Remote Similarity NPD4202 Approved
0.6415 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6381 Remote Similarity NPD6920 Discontinued
0.6277 Remote Similarity NPD3665 Phase 1
0.6277 Remote Similarity NPD3133 Approved
0.6277 Remote Similarity NPD3666 Approved
0.625 Remote Similarity NPD8295 Clinical (unspecified phase)
0.625 Remote Similarity NPD7115 Discovery
0.6238 Remote Similarity NPD4697 Phase 3
0.6226 Remote Similarity NPD6675 Approved
0.6226 Remote Similarity NPD6402 Approved
0.6226 Remote Similarity NPD7128 Approved
0.6226 Remote Similarity NPD5739 Approved
0.6204 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6204 Remote Similarity NPD6373 Approved
0.6204 Remote Similarity NPD6372 Approved
0.6196 Remote Similarity NPD7525 Registered
0.6186 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6176 Remote Similarity NPD4755 Approved
0.6117 Remote Similarity NPD7638 Approved
0.6111 Remote Similarity NPD6881 Approved
0.6111 Remote Similarity NPD6899 Approved
0.6111 Remote Similarity NPD6415 Discontinued
0.6111 Remote Similarity NPD7320 Approved
0.6091 Remote Similarity NPD6650 Approved
0.6091 Remote Similarity NPD6649 Approved
0.6078 Remote Similarity NPD5221 Approved
0.6078 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6078 Remote Similarity NPD5222 Approved
0.6068 Remote Similarity NPD8328 Phase 3
0.6058 Remote Similarity NPD5286 Approved
0.6058 Remote Similarity NPD8418 Phase 2
0.6058 Remote Similarity NPD7639 Approved
0.6058 Remote Similarity NPD4700 Approved
0.6058 Remote Similarity NPD7640 Approved
0.6058 Remote Similarity NPD5285 Approved
0.6058 Remote Similarity NPD4696 Approved
0.6047 Remote Similarity NPD229 Approved
0.6019 Remote Similarity NPD5701 Approved
0.6019 Remote Similarity NPD6083 Phase 2
0.6019 Remote Similarity NPD5697 Approved
0.6019 Remote Similarity NPD6084 Phase 2
0.6019 Remote Similarity NPD5173 Approved
0.6 Remote Similarity NPD7102 Approved
0.6 Remote Similarity NPD1700 Approved
0.6 Remote Similarity NPD5223 Approved
0.6 Remote Similarity NPD7290 Approved
0.6 Remote Similarity NPD6883 Approved
0.5982 Remote Similarity NPD8133 Approved
0.598 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5979 Remote Similarity NPD5330 Approved
0.5979 Remote Similarity NPD7334 Approved
0.5979 Remote Similarity NPD7146 Approved
0.5979 Remote Similarity NPD7521 Approved
0.5979 Remote Similarity NPD6409 Approved
0.5979 Remote Similarity NPD6684 Approved
0.5978 Remote Similarity NPD4802 Phase 2
0.5978 Remote Similarity NPD3617 Approved
0.5978 Remote Similarity NPD4238 Approved
0.5963 Remote Similarity NPD6011 Approved
0.5962 Remote Similarity NPD4225 Approved
0.596 Remote Similarity NPD4753 Phase 2
0.5948 Remote Similarity NPD6054 Approved
0.5948 Remote Similarity NPD6059 Approved
0.5946 Remote Similarity NPD6847 Approved
0.5946 Remote Similarity NPD8130 Phase 1
0.5946 Remote Similarity NPD6869 Approved
0.5946 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5946 Remote Similarity NPD6617 Approved
0.5943 Remote Similarity NPD4633 Approved
0.5943 Remote Similarity NPD5211 Phase 2
0.5943 Remote Similarity NPD5224 Approved
0.5943 Remote Similarity NPD5225 Approved
0.5943 Remote Similarity NPD5226 Approved
0.5943 Remote Similarity NPD7632 Discontinued
0.5941 Remote Similarity NPD8171 Discontinued
0.5938 Remote Similarity NPD3668 Phase 3
0.5918 Remote Similarity NPD3573 Approved
0.5909 Remote Similarity NPD6014 Approved
0.5909 Remote Similarity NPD6012 Approved
0.5909 Remote Similarity NPD6013 Approved
0.5895 Remote Similarity NPD4223 Phase 3
0.5895 Remote Similarity NPD4221 Approved
0.5893 Remote Similarity NPD6882 Approved
0.5893 Remote Similarity NPD8297 Approved
0.5888 Remote Similarity NPD4754 Approved
0.5888 Remote Similarity NPD5175 Approved
0.5888 Remote Similarity NPD5174 Approved
0.5876 Remote Similarity NPD5329 Approved
0.5868 Remote Similarity NPD7736 Approved
0.5859 Remote Similarity NPD6903 Approved
0.5856 Remote Similarity NPD4634 Approved
0.5854 Remote Similarity NPD3198 Approved
0.5847 Remote Similarity NPD6370 Approved
0.5842 Remote Similarity NPD6411 Approved
0.5833 Remote Similarity NPD5141 Approved
0.5825 Remote Similarity NPD5210 Approved
0.5825 Remote Similarity NPD4629 Approved
0.5823 Remote Similarity NPD615 Clinical (unspecified phase)
0.5823 Remote Similarity NPD3729 Clinical (unspecified phase)
0.5816 Remote Similarity NPD5279 Phase 3
0.581 Remote Similarity NPD5696 Approved
0.58 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5789 Remote Similarity NPD4139 Approved
0.5789 Remote Similarity NPD4692 Approved
0.578 Remote Similarity NPD4768 Approved
0.578 Remote Similarity NPD4767 Approved
0.578 Remote Similarity NPD6008 Approved
0.5773 Remote Similarity NPD4197 Approved
0.5766 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5765 Remote Similarity NPD371 Approved
0.5763 Remote Similarity NPD6016 Approved
0.5763 Remote Similarity NPD6921 Approved
0.5763 Remote Similarity NPD6015 Approved
0.575 Remote Similarity NPD7492 Approved
0.5733 Remote Similarity NPD384 Approved
0.5733 Remote Similarity NPD385 Approved
0.5728 Remote Similarity NPD6001 Approved
0.5727 Remote Similarity NPD6412 Phase 2
0.5714 Remote Similarity NPD1694 Approved
0.5714 Remote Similarity NPD5988 Approved
0.5714 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5702 Remote Similarity NPD6616 Approved
0.57 Remote Similarity NPD5737 Approved
0.57 Remote Similarity NPD6672 Approved
0.5698 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5678 Remote Similarity NPD6319 Approved
0.5676 Remote Similarity NPD4730 Approved
0.5676 Remote Similarity NPD4729 Approved
0.5676 Remote Similarity NPD5128 Approved
0.5673 Remote Similarity NPD5695 Phase 3
0.567 Remote Similarity NPD3670 Clinical (unspecified phase)
0.567 Remote Similarity NPD3669 Approved
0.5657 Remote Similarity NPD5205 Approved
0.5657 Remote Similarity NPD4689 Approved
0.5657 Remote Similarity NPD4138 Approved
0.5657 Remote Similarity NPD6098 Approved
0.5657 Remote Similarity NPD4519 Discontinued
0.5657 Remote Similarity NPD4693 Phase 3
0.5657 Remote Similarity NPD4690 Approved
0.5657 Remote Similarity NPD4623 Approved
0.5657 Remote Similarity NPD4688 Approved
0.5656 Remote Similarity NPD7078 Approved
0.5656 Remote Similarity NPD8293 Discontinued
0.5652 Remote Similarity NPD7339 Approved
0.5652 Remote Similarity NPD6942 Approved
0.5644 Remote Similarity NPD6101 Approved
0.5644 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5641 Remote Similarity NPD6335 Approved
0.563 Remote Similarity NPD6291 Clinical (unspecified phase)
0.5625 Remote Similarity NPD5369 Approved
0.5625 Remote Similarity NPD1780 Approved
0.5625 Remote Similarity NPD1779 Approved

Structure

External Identifiers

PubChem CID   15558423
ChEMBL   CHEMBL522394
ZINC  

Physicochemical Properties

Molecular Weight:  456.36
ALogP:  1.8616
MLogP:  4.43
XLogP:  7.411
# Rotatable Bonds:  8
Polar Surface Area:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  6
# Heavy Atoms:  33

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs