Natural Product: NPC83242

Natural Product ID:  NPC83242
Common Name:   (4As,4Br,6S,6As,7S,8R,9S,10As,10Br,12As)-8-Acetyl-7,9-Dihydroxy-1,1,4A,6A,10B-Pentamethyloctadecahydrochrysen-6-Yl Acetate
IUPAC Name:   [(4aS,4bR,6S,6aS,7S,8R,9S,10aS,10bR,12aS)-8-acetyl-7,9-dihydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
Synonyms:  
Molecular Formula:   C27H44O5
Standard InCHIKey:  GPMXXOUSSHHPDV-ZCEACPIUSA-N
Standard InCHI:  InChI=1S/C27H44O5/c1-15(28)22-17(30)13-20-26(6)12-9-18-24(3,4)10-8-11-25(18,5)19(26)14-21(32-16(2)29)27(20,7)23(22)31/h17-23,30-31H,8-14H2,1-7H3/t17-,18-,19+,20-,21-,22+,23-,25-,26+,27+/m0/s1
Canonical SMILES:  CC(=O)O[C@H]1C[C@H]2[C@@]([C@H]3[C@@]1(C)[C@@H](O)[C@H](C(=O)C)[C@H](C3)O)(C)CC[C@@H]1[C@]2(C)CCCC1(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
NPO33404 phyllospongia sp. Species Thorectidae Eukaryota Indonesia PMID[12502324]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell Line KB Homo sapiens Inhibition = 30 % 15217281

  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 NPC83242 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
0.975 High Similarity NPC219535
0.975 High Similarity NPC237938
0.9294 High Similarity NPC88337
0.9294 High Similarity NPC475211
0.9286 High Similarity NPC473319
0.9286 High Similarity NPC131104
0.9286 High Similarity NPC3032
0.9176 High Similarity NPC471459
0.9176 High Similarity NPC67653
0.9036 High Similarity NPC477434
0.8929 High Similarity NPC477205
0.881 High Similarity NPC9060
0.881 High Similarity NPC473336
0.881 High Similarity NPC471044
0.881 High Similarity NPC181871
0.881 High Similarity NPC473299
0.875 High Similarity NPC474020
0.8706 High Similarity NPC473350
0.8706 High Similarity NPC474572
0.8675 High Similarity NPC476071
0.8667 High Similarity NPC287354
0.8667 High Similarity NPC62407
0.8652 High Similarity NPC476189
0.8605 High Similarity NPC302111
0.8571 High Similarity NPC289486
0.8571 High Similarity NPC61107
0.8571 High Similarity NPC163685
0.8556 High Similarity NPC469982
0.8523 High Similarity NPC61688
0.8523 High Similarity NPC477440
0.8523 High Similarity NPC477443
0.8506 High Similarity NPC470920
0.8488 Intermediate Similarity NPC131350
0.8462 Intermediate Similarity NPC82633
0.8427 Intermediate Similarity NPC477433
0.8427 Intermediate Similarity NPC477442
0.8427 Intermediate Similarity NPC477444
0.8409 Intermediate Similarity NPC236459
0.8391 Intermediate Similarity NPC120395
0.8391 Intermediate Similarity NPC248216
0.8372 Intermediate Similarity NPC50438
0.837 Intermediate Similarity NPC235109
0.8315 Intermediate Similarity NPC24705
0.8315 Intermediate Similarity NPC56962
0.8313 Intermediate Similarity NPC31031
0.8313 Intermediate Similarity NPC243594
0.828 Intermediate Similarity NPC472145
0.8276 Intermediate Similarity NPC477445
0.8276 Intermediate Similarity NPC62572
0.8256 Intermediate Similarity NPC15091
0.8222 Intermediate Similarity NPC472146
0.8222 Intermediate Similarity NPC77756
0.8222 Intermediate Similarity NPC185529
0.8214 Intermediate Similarity NPC320144
0.8214 Intermediate Similarity NPC80891
0.8214 Intermediate Similarity NPC201276
0.8211 Intermediate Similarity NPC46848
0.8202 Intermediate Similarity NPC226491
0.8202 Intermediate Similarity NPC477614
0.8202 Intermediate Similarity NPC476435
0.8202 Intermediate Similarity NPC476379
0.8193 Intermediate Similarity NPC112463
0.8191 Intermediate Similarity NPC472144
0.8172 Intermediate Similarity NPC329910
0.8161 Intermediate Similarity NPC34984
0.8161 Intermediate Similarity NPC319909
0.8161 Intermediate Similarity NPC25037
0.814 Intermediate Similarity NPC30583
0.8132 Intermediate Similarity NPC475878
0.8132 Intermediate Similarity NPC52756
0.8125 Intermediate Similarity NPC286519
0.8125 Intermediate Similarity NPC214946
0.8125 Intermediate Similarity NPC246736
0.8125 Intermediate Similarity NPC275990
0.8125 Intermediate Similarity NPC88203
0.8125 Intermediate Similarity NPC76866
0.8125 Intermediate Similarity NPC304832
0.8125 Intermediate Similarity NPC148628
0.8118 Intermediate Similarity NPC261616
0.8111 Intermediate Similarity NPC200580
0.8105 Intermediate Similarity NPC94906
0.8095 Intermediate Similarity NPC171426
0.8095 Intermediate Similarity NPC34046
0.8095 Intermediate Similarity NPC185465
0.8095 Intermediate Similarity NPC324700
0.8095 Intermediate Similarity NPC224802
0.8095 Intermediate Similarity NPC80089
0.8095 Intermediate Similarity NPC472608
0.8095 Intermediate Similarity NPC26029
0.809 Intermediate Similarity NPC263802
0.809 Intermediate Similarity NPC252714
0.8065 Intermediate Similarity NPC470232
0.8065 Intermediate Similarity NPC470229
0.8043 Intermediate Similarity NPC474379
0.8023 Intermediate Similarity NPC50658
0.8023 Intermediate Similarity NPC280781
0.8023 Intermediate Similarity NPC48756
0.8023 Intermediate Similarity NPC475743
0.8022 Intermediate Similarity NPC50443
0.8022 Intermediate Similarity NPC470114
0.8022 Intermediate Similarity NPC18536
0.8021 Intermediate Similarity NPC289148
0.8021 Intermediate Similarity NPC52899
0.8021 Intermediate Similarity NPC163963
0.8 Intermediate Similarity NPC38471
0.8 Intermediate Similarity NPC162459
0.8 Intermediate Similarity NPC472028
0.8 Intermediate Similarity NPC38296
0.8 Intermediate Similarity NPC471038
0.8 Intermediate Similarity NPC28864
0.8 Intermediate Similarity NPC20479
0.8 Intermediate Similarity NPC98837
0.8 Intermediate Similarity NPC471221
0.8 Intermediate Similarity NPC474793
0.7979 Intermediate Similarity NPC116683
0.7979 Intermediate Similarity NPC193785
0.7978 Intermediate Similarity NPC477441
0.7976 Intermediate Similarity NPC477918
0.7976 Intermediate Similarity NPC143133
0.7976 Intermediate Similarity NPC298168
0.7976 Intermediate Similarity NPC221420
0.7959 Intermediate Similarity NPC327093
0.7957 Intermediate Similarity NPC247877
0.7957 Intermediate Similarity NPC47853
0.7957 Intermediate Similarity NPC475118
0.7957 Intermediate Similarity NPC470385
0.7957 Intermediate Similarity NPC309127
0.7957 Intermediate Similarity NPC470386
0.7955 Intermediate Similarity NPC105895
0.7955 Intermediate Similarity NPC475689
0.7952 Intermediate Similarity NPC179858
0.7952 Intermediate Similarity NPC159789
0.7938 Intermediate Similarity NPC471254
0.7938 Intermediate Similarity NPC124544
0.7938 Intermediate Similarity NPC470172
0.7935 Intermediate Similarity NPC476934
0.7931 Intermediate Similarity NPC2096
0.7931 Intermediate Similarity NPC208912
0.7931 Intermediate Similarity NPC268040
0.7927 Intermediate Similarity NPC477229
0.7927 Intermediate Similarity NPC282905
0.7927 Intermediate Similarity NPC68426
0.7917 Intermediate Similarity NPC293866
0.7917 Intermediate Similarity NPC41971
0.7917 Intermediate Similarity NPC293890
0.7917 Intermediate Similarity NPC37047
0.7917 Intermediate Similarity NPC180733
0.7917 Intermediate Similarity NPC287676
0.7907 Intermediate Similarity NPC477851
0.7895 Intermediate Similarity NPC476879
0.7895 Intermediate Similarity NPC472273
0.7895 Intermediate Similarity NPC476878
0.7879 Intermediate Similarity NPC200957
0.7879 Intermediate Similarity NPC138908
0.7879 Intermediate Similarity NPC295366
0.7879 Intermediate Similarity NPC37600
0.7872 Intermediate Similarity NPC263135
0.7872 Intermediate Similarity NPC288906
0.7857 Intermediate Similarity NPC471046
0.7857 Intermediate Similarity NPC5767
0.7857 Intermediate Similarity NPC477933
0.7857 Intermediate Similarity NPC473406
0.7857 Intermediate Similarity NPC87927
0.7857 Intermediate Similarity NPC139347
0.7857 Intermediate Similarity NPC477932
0.7857 Intermediate Similarity NPC475742
0.7857 Intermediate Similarity NPC108840
0.7857 Intermediate Similarity NPC4209
0.7849 Intermediate Similarity NPC471902
0.7849 Intermediate Similarity NPC244356
0.7849 Intermediate Similarity NPC224060
0.7849 Intermediate Similarity NPC473690
0.7849 Intermediate Similarity NPC199543
0.7849 Intermediate Similarity NPC287118
0.7841 Intermediate Similarity NPC269684
0.7841 Intermediate Similarity NPC474346
0.7841 Intermediate Similarity NPC474284
0.7841 Intermediate Similarity NPC474253
0.7841 Intermediate Similarity NPC213737
0.7841 Intermediate Similarity NPC475820
0.7835 Intermediate Similarity NPC236585
0.7835 Intermediate Similarity NPC121218
0.7835 Intermediate Similarity NPC75941
0.7835 Intermediate Similarity NPC253886
0.7831 Intermediate Similarity NPC168511
0.7831 Intermediate Similarity NPC159325
0.7826 Intermediate Similarity NPC476296
0.7816 Intermediate Similarity NPC73515
0.7816 Intermediate Similarity NPC271572
0.7816 Intermediate Similarity NPC474870
0.7812 Intermediate Similarity NPC475876
0.7812 Intermediate Similarity NPC78427
0.7812 Intermediate Similarity NPC16911
0.7812 Intermediate Similarity NPC89099
0.78 Intermediate Similarity NPC166993
0.78 Intermediate Similarity NPC176949
0.78 Intermediate Similarity NPC201908
0.7791 Intermediate Similarity NPC220379
0.7789 Intermediate Similarity NPC219353
0.7789 Intermediate Similarity NPC29410

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC83242 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
0.8095 Intermediate Similarity NPD6118 Approved
0.8095 Intermediate Similarity NPD6697 Approved
0.8095 Intermediate Similarity NPD6114 Approved
0.8095 Intermediate Similarity NPD6115 Approved
0.7952 Intermediate Similarity NPD3703 Phase 2
0.7857 Intermediate Similarity NPD6117 Approved
0.7765 Intermediate Similarity NPD6116 Phase 1
0.7619 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7549 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7216 Intermediate Similarity NPD7748 Approved
0.7188 Intermediate Similarity NPD8035 Phase 2
0.7188 Intermediate Similarity NPD8034 Phase 2
0.7188 Intermediate Similarity NPD7515 Phase 2
0.7176 Intermediate Similarity NPD5777 Approved
0.7156 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7087 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD4245 Approved
0.7059 Intermediate Similarity NPD4244 Approved
0.7 Intermediate Similarity NPD7902 Approved
0.6988 Remote Similarity NPD4224 Phase 2
0.6977 Remote Similarity NPD6081 Approved
0.6941 Remote Similarity NPD3698 Phase 2
0.6932 Remote Similarity NPD3702 Approved
0.693 Remote Similarity NPD8328 Phase 3
0.686 Remote Similarity NPD4789 Approved
0.6824 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6824 Remote Similarity NPD5360 Phase 3
0.6822 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6796 Remote Similarity NPD1700 Approved
0.6765 Remote Similarity NPD7638 Approved
0.6754 Remote Similarity NPD6921 Approved
0.6703 Remote Similarity NPD3671 Phase 1
0.67 Remote Similarity NPD7901 Clinical (unspecified phase)
0.67 Remote Similarity NPD7900 Approved
0.6699 Remote Similarity NPD7640 Approved
0.6699 Remote Similarity NPD7639 Approved
0.6698 Remote Similarity NPD6675 Approved
0.6698 Remote Similarity NPD7128 Approved
0.6698 Remote Similarity NPD6402 Approved
0.6698 Remote Similarity NPD5739 Approved
0.6667 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6411 Approved
0.6574 Remote Similarity NPD7320 Approved
0.6574 Remote Similarity NPD6899 Approved
0.6574 Remote Similarity NPD6881 Approved
0.6571 Remote Similarity NPD7632 Discontinued
0.6559 Remote Similarity NPD6928 Phase 2
0.6555 Remote Similarity NPD7736 Approved
0.6552 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6538 Remote Similarity NPD8418 Phase 2
0.6522 Remote Similarity NPD6319 Approved
0.6514 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6514 Remote Similarity NPD6372 Approved
0.6514 Remote Similarity NPD6373 Approved
0.65 Remote Similarity NPD7319 Approved
0.6481 Remote Similarity NPD5697 Approved
0.6481 Remote Similarity NPD5701 Approved
0.6465 Remote Similarity NPD6101 Approved
0.6465 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6465 Remote Similarity NPD5328 Approved
0.6455 Remote Similarity NPD7290 Approved
0.6455 Remote Similarity NPD6883 Approved
0.6455 Remote Similarity NPD7102 Approved
0.6441 Remote Similarity NPD7492 Approved
0.6436 Remote Similarity NPD6399 Phase 3
0.6436 Remote Similarity NPD5778 Approved
0.6436 Remote Similarity NPD5779 Approved
0.6429 Remote Similarity NPD8133 Approved
0.6404 Remote Similarity NPD4758 Discontinued
0.6396 Remote Similarity NPD6617 Approved
0.6396 Remote Similarity NPD6650 Approved
0.6396 Remote Similarity NPD8130 Phase 1
0.6396 Remote Similarity NPD6649 Approved
0.6396 Remote Similarity NPD6847 Approved
0.6396 Remote Similarity NPD6869 Approved
0.6387 Remote Similarity NPD6616 Approved
0.6379 Remote Similarity NPD6059 Approved
0.6379 Remote Similarity NPD6054 Approved
0.6364 Remote Similarity NPD6014 Approved
0.6364 Remote Similarity NPD6012 Approved
0.6364 Remote Similarity NPD6013 Approved
0.6344 Remote Similarity NPD4802 Phase 2
0.6344 Remote Similarity NPD5364 Discontinued
0.6344 Remote Similarity NPD4238 Approved
0.6339 Remote Similarity NPD8297 Approved
0.6339 Remote Similarity NPD6882 Approved
0.6337 Remote Similarity NPD6079 Approved
0.6333 Remote Similarity NPD8293 Discontinued
0.6333 Remote Similarity NPD7078 Approved
0.6316 Remote Similarity NPD1779 Approved
0.6316 Remote Similarity NPD1780 Approved
0.6316 Remote Similarity NPD6940 Discontinued
0.6306 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6283 Remote Similarity NPD4632 Approved
0.6277 Remote Similarity NPD7645 Phase 2
0.6273 Remote Similarity NPD6011 Approved
0.6271 Remote Similarity NPD6370 Approved
0.6263 Remote Similarity NPD3573 Approved
0.6261 Remote Similarity NPD7115 Discovery
0.625 Remote Similarity NPD7507 Approved
0.625 Remote Similarity NPD3729 Clinical (unspecified phase)
0.625 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6239 Remote Similarity NPD6008 Approved
0.62 Remote Similarity NPD7513 Clinical (unspecified phase)
0.619 Remote Similarity NPD4755 Approved
0.619 Remote Similarity NPD6084 Phase 2
0.619 Remote Similarity NPD6083 Phase 2
0.6186 Remote Similarity NPD3669 Approved
0.6186 Remote Similarity NPD6015 Approved
0.6186 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6186 Remote Similarity NPD6016 Approved
0.6182 Remote Similarity NPD6412 Phase 2
0.6163 Remote Similarity NPD7909 Approved
0.6162 Remote Similarity NPD3618 Phase 1
0.6161 Remote Similarity NPD4634 Approved
0.6134 Remote Similarity NPD5988 Approved
0.6122 Remote Similarity NPD4786 Approved
0.6121 Remote Similarity NPD6009 Approved
0.6117 Remote Similarity NPD8171 Discontinued
0.6111 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6095 Remote Similarity NPD5222 Approved
0.6095 Remote Similarity NPD4697 Phase 3
0.6095 Remote Similarity NPD5221 Approved
0.6095 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6083 Remote Similarity NPD7604 Phase 2
0.6082 Remote Similarity NPD7345 Approved
0.6082 Remote Similarity NPD3667 Approved
0.6075 Remote Similarity NPD5285 Approved
0.6075 Remote Similarity NPD5286 Approved
0.6075 Remote Similarity NPD4700 Approved
0.6075 Remote Similarity NPD4696 Approved
0.6067 Remote Similarity NPD229 Approved
0.605 Remote Similarity NPD5983 Phase 2
0.6038 Remote Similarity NPD5173 Approved
0.6036 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6034 Remote Similarity NPD6274 Approved
0.6034 Remote Similarity NPD6868 Approved
0.602 Remote Similarity NPD4788 Approved
0.6019 Remote Similarity NPD7637 Suspended
0.6017 Remote Similarity NPD7100 Approved
0.6017 Remote Similarity NPD7101 Approved
0.6 Remote Similarity NPD5330 Approved
0.6 Remote Similarity NPD7334 Approved
0.6 Remote Similarity NPD6409 Approved
0.6 Remote Similarity NPD6684 Approved
0.6 Remote Similarity NPD7146 Approved
0.6 Remote Similarity NPD7521 Approved
0.5984 Remote Similarity NPD6336 Discontinued
0.5982 Remote Similarity NPD6686 Approved
0.5981 Remote Similarity NPD4225 Approved
0.598 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5977 Remote Similarity NPD371 Approved
0.5963 Remote Similarity NPD5225 Approved
0.5963 Remote Similarity NPD4633 Approved
0.5963 Remote Similarity NPD5226 Approved
0.5963 Remote Similarity NPD5224 Approved
0.5963 Remote Similarity NPD5211 Phase 2
0.5946 Remote Similarity NPD6920 Discontinued
0.5934 Remote Similarity NPD4787 Phase 1
0.5932 Remote Similarity NPD6335 Approved
0.5917 Remote Similarity NPD6909 Approved
0.5917 Remote Similarity NPD6908 Approved
0.5909 Remote Similarity NPD5174 Approved
0.5909 Remote Similarity NPD5175 Approved
0.5887 Remote Similarity NPD6033 Approved
0.5882 Remote Similarity NPD5737 Approved
0.5882 Remote Similarity NPD6672 Approved
0.5882 Remote Similarity NPD3198 Approved
0.5882 Remote Similarity NPD6903 Approved
0.5872 Remote Similarity NPD5223 Approved
0.5862 Remote Similarity NPD8298 Phase 2
0.5856 Remote Similarity NPD5141 Approved
0.5854 Remote Similarity NPD615 Clinical (unspecified phase)
0.5849 Remote Similarity NPD5695 Phase 3
0.5847 Remote Similarity NPD6317 Approved
0.5842 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5833 Remote Similarity NPD5696 Approved
0.5818 Remote Similarity NPD8139 Approved
0.5818 Remote Similarity NPD8086 Approved
0.5818 Remote Similarity NPD8084 Approved
0.5818 Remote Similarity NPD8085 Approved
0.5818 Remote Similarity NPD8082 Approved
0.5818 Remote Similarity NPD8138 Approved
0.5818 Remote Similarity NPD8083 Approved
0.581 Remote Similarity NPD4202 Approved
0.5804 Remote Similarity NPD4767 Approved
0.5804 Remote Similarity NPD4768 Approved
0.58 Remote Similarity NPD3666 Approved
0.58 Remote Similarity NPD3133 Approved
0.58 Remote Similarity NPD3665 Phase 1
0.5798 Remote Similarity NPD7328 Approved
0.5798 Remote Similarity NPD6314 Approved
0.5798 Remote Similarity NPD6313 Approved
0.5798 Remote Similarity NPD7327 Approved
0.5794 Remote Similarity NPD7614 Phase 1

Structure

External Identifiers

PubChem CID   11113118
ChEMBL   CHEMBL518242
ZINC  

Physicochemical Properties

Molecular Weight:  448.32
ALogP:  0.4525
MLogP:  3.88
XLogP:  7.503
# Rotatable Bonds:  12
Polar Surface Area:  83.83
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  32

Download Data

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