Natural Product: NPC80700

Natural Product ID:  NPC80700
Common Name:   (20S,24S)-Epoxy-7Beta,25-Dihydroxydammar-3-One
IUPAC Name:   (5R,7S,8R,9R,10R,13R,14R,17S)-7-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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:  
Molecular Formula:   C30H50O4
Standard InCHIKey:  ACDWZMKZBRXXNE-MFWNHGFHSA-N
Standard InCHI:  InChI=1S/C30H50O4/c1-25(2)21-17-23(32)30(8)20(27(21,5)14-12-22(25)31)10-9-18-19(11-15-28(18,30)6)29(7)16-13-24(34-29)26(3,4)33/h18-21,23-24,32-33H,9-17H2,1-8H3/t18-,19+,20-,21+,23+,24+,27-,28-,29+,30+/m1/s1
Canonical SMILES:  O=C1CC[C@]2([C@H](C1(C)C)C[C@@H]([C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H](O1)C(O)(C)C)C)O)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
NPO32464 dysoxylum binecteriferum Species Meliaceae Eukaryota Stem barks PMID[24547740]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT113 Cell Line RAW264.7 Mus musculus IC50 > 100000 nM 20655237
NPT65 Cell Line HepG2 Homo sapiens IC50 > 50000 nM 21049975
NPT81 Cell Line A549 Homo sapiens IC50 > 50000 nM 23691952
NPT83 Cell Line MCF7 Homo sapiens IC50 > 50000 nM 18809945

  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 NPC80700 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
0.9146 High Similarity NPC268578
0.9146 High Similarity NPC217559
0.9146 High Similarity NPC292458
0.9125 High Similarity NPC31302
0.9125 High Similarity NPC245029
0.8953 High Similarity NPC61688
0.8824 High Similarity NPC474448
0.8824 High Similarity NPC476726
0.8824 High Similarity NPC476727
0.8778 High Similarity NPC476728
0.8721 High Similarity NPC263802
0.8721 High Similarity NPC202937
0.8642 High Similarity NPC133596
0.8642 High Similarity NPC64081
0.8642 High Similarity NPC11907
0.8642 High Similarity NPC474574
0.8625 High Similarity NPC159789
0.8625 High Similarity NPC231680
0.8625 High Similarity NPC91387
0.8625 High Similarity NPC270306
0.8605 High Similarity NPC472272
0.8588 High Similarity NPC50438
0.8571 High Similarity NPC311642
0.8571 High Similarity NPC164289
0.8571 High Similarity NPC268040
0.8571 High Similarity NPC317066
0.8571 High Similarity NPC242771
0.8571 High Similarity NPC100366
0.8556 High Similarity NPC470424
0.8554 High Similarity NPC470609
0.8519 High Similarity NPC472486
0.8519 High Similarity NPC472487
0.8471 Intermediate Similarity NPC477285
0.8471 Intermediate Similarity NPC111582
0.8452 Intermediate Similarity NPC58631
0.8452 Intermediate Similarity NPC190940
0.8434 Intermediate Similarity NPC80891
0.8434 Intermediate Similarity NPC81074
0.8434 Intermediate Similarity NPC477282
0.8434 Intermediate Similarity NPC320144
0.8434 Intermediate Similarity NPC201276
0.8427 Intermediate Similarity NPC185529
0.8427 Intermediate Similarity NPC472146
0.8415 Intermediate Similarity NPC221420
0.8409 Intermediate Similarity NPC476435
0.8395 Intermediate Similarity NPC125767
0.8395 Intermediate Similarity NPC21220
0.8391 Intermediate Similarity NPC92139
0.8391 Intermediate Similarity NPC472745
0.8375 Intermediate Similarity NPC232112
0.8372 Intermediate Similarity NPC473336
0.8372 Intermediate Similarity NPC474996
0.8372 Intermediate Similarity NPC471044
0.837 Intermediate Similarity NPC116683
0.8353 Intermediate Similarity NPC286719
0.8353 Intermediate Similarity NPC61107
0.8353 Intermediate Similarity NPC102156
0.8353 Intermediate Similarity NPC148740
0.8353 Intermediate Similarity NPC121121
0.8353 Intermediate Similarity NPC289486
0.8353 Intermediate Similarity NPC477286
0.8315 Intermediate Similarity NPC24705
0.8315 Intermediate Similarity NPC56962
0.8313 Intermediate Similarity NPC80089
0.8313 Intermediate Similarity NPC224802
0.8313 Intermediate Similarity NPC34046
0.8313 Intermediate Similarity NPC185465
0.8313 Intermediate Similarity NPC324700
0.8313 Intermediate Similarity NPC171426
0.8295 Intermediate Similarity NPC251808
0.8295 Intermediate Similarity NPC474174
0.8293 Intermediate Similarity NPC5767
0.8293 Intermediate Similarity NPC475742
0.8261 Intermediate Similarity NPC17336
0.8261 Intermediate Similarity NPC305808
0.8256 Intermediate Similarity NPC327451
0.8256 Intermediate Similarity NPC269684
0.8256 Intermediate Similarity NPC472744
0.825 Intermediate Similarity NPC320549
0.825 Intermediate Similarity NPC58057
0.825 Intermediate Similarity NPC156277
0.825 Intermediate Similarity NPC151018
0.8242 Intermediate Similarity NPC161035
0.8235 Intermediate Similarity NPC12933
0.8235 Intermediate Similarity NPC469745
0.8211 Intermediate Similarity NPC178853
0.8202 Intermediate Similarity NPC226491
0.8202 Intermediate Similarity NPC477614
0.8193 Intermediate Similarity NPC475031
0.8193 Intermediate Similarity NPC23884
0.8193 Intermediate Similarity NPC264602
0.8182 Intermediate Similarity NPC215968
0.8182 Intermediate Similarity NPC103782
0.8182 Intermediate Similarity NPC155531
0.8182 Intermediate Similarity NPC114378
0.8171 Intermediate Similarity NPC195155
0.8171 Intermediate Similarity NPC174964
0.8171 Intermediate Similarity NPC273366
0.8171 Intermediate Similarity NPC97534
0.8161 Intermediate Similarity NPC291310
0.8161 Intermediate Similarity NPC477434
0.8152 Intermediate Similarity NPC470423
0.8144 Intermediate Similarity NPC100078
0.814 Intermediate Similarity NPC475388
0.8132 Intermediate Similarity NPC52756
0.8125 Intermediate Similarity NPC244969
0.8125 Intermediate Similarity NPC213528
0.8118 Intermediate Similarity NPC477851
0.8118 Intermediate Similarity NPC472853
0.8111 Intermediate Similarity NPC200580
0.809 Intermediate Similarity NPC239938
0.8085 Intermediate Similarity NPC472273
0.8072 Intermediate Similarity NPC4209
0.8065 Intermediate Similarity NPC470031
0.8061 Intermediate Similarity NPC166079
0.8049 Intermediate Similarity NPC133922
0.8049 Intermediate Similarity NPC472854
0.8049 Intermediate Similarity NPC254340
0.8046 Intermediate Similarity NPC470070
0.8043 Intermediate Similarity NPC476189
0.8041 Intermediate Similarity NPC34562
0.8041 Intermediate Similarity NPC471005
0.8025 Intermediate Similarity NPC157777
0.8025 Intermediate Similarity NPC131506
0.8025 Intermediate Similarity NPC89310
0.8023 Intermediate Similarity NPC77311
0.8022 Intermediate Similarity NPC475056
0.8022 Intermediate Similarity NPC77756
0.8 Intermediate Similarity NPC201607
0.8 Intermediate Similarity NPC213178
0.8 Intermediate Similarity NPC56777
0.8 Intermediate Similarity NPC6120
0.8 Intermediate Similarity NPC327728
0.8 Intermediate Similarity NPC131892
0.7979 Intermediate Similarity NPC475785
0.7979 Intermediate Similarity NPC163685
0.7978 Intermediate Similarity NPC477283
0.7978 Intermediate Similarity NPC302111
0.7976 Intermediate Similarity NPC317913
0.7976 Intermediate Similarity NPC207010
0.7959 Intermediate Similarity NPC471293
0.7957 Intermediate Similarity NPC217567
0.7957 Intermediate Similarity NPC329713
0.7957 Intermediate Similarity NPC76136
0.7955 Intermediate Similarity NPC105895
0.7955 Intermediate Similarity NPC219535
0.7955 Intermediate Similarity NPC237938
0.7952 Intermediate Similarity NPC212733
0.7931 Intermediate Similarity NPC30583
0.7931 Intermediate Similarity NPC202688
0.7931 Intermediate Similarity NPC154043
0.7931 Intermediate Similarity NPC60018
0.7927 Intermediate Similarity NPC81759
0.7927 Intermediate Similarity NPC153719
0.7912 Intermediate Similarity NPC471459
0.7912 Intermediate Similarity NPC67653
0.7907 Intermediate Similarity NPC261616
0.7895 Intermediate Similarity NPC471241
0.7895 Intermediate Similarity NPC170978
0.7889 Intermediate Similarity NPC470920
0.7882 Intermediate Similarity NPC476732
0.7882 Intermediate Similarity NPC199965
0.7879 Intermediate Similarity NPC306776
0.7879 Intermediate Similarity NPC215408
0.7872 Intermediate Similarity NPC82633
0.7872 Intermediate Similarity NPC62407
0.7872 Intermediate Similarity NPC287354
0.7865 Intermediate Similarity NPC473350
0.7857 Intermediate Similarity NPC471046
0.7843 Intermediate Similarity NPC473062
0.7841 Intermediate Similarity NPC259173
0.7841 Intermediate Similarity NPC227170
0.7835 Intermediate Similarity NPC477172
0.7831 Intermediate Similarity NPC280026
0.7831 Intermediate Similarity NPC167702
0.7826 Intermediate Similarity NPC476296
0.7826 Intermediate Similarity NPC50443
0.7826 Intermediate Similarity NPC136801
0.7826 Intermediate Similarity NPC18536
0.7826 Intermediate Similarity NPC470114
0.7816 Intermediate Similarity NPC476071
0.7816 Intermediate Similarity NPC50658
0.7812 Intermediate Similarity NPC472144
0.7805 Intermediate Similarity NPC252182
0.7805 Intermediate Similarity NPC1340
0.7805 Intermediate Similarity NPC470071
0.7805 Intermediate Similarity NPC187471
0.7802 Intermediate Similarity NPC250687
0.7802 Intermediate Similarity NPC471221
0.7802 Intermediate Similarity NPC48824
0.7802 Intermediate Similarity NPC229407
0.7802 Intermediate Similarity NPC476379
0.7802 Intermediate Similarity NPC254572
0.7791 Intermediate Similarity NPC477287
0.7791 Intermediate Similarity NPC220379
0.7789 Intermediate Similarity NPC193785
0.7789 Intermediate Similarity NPC475765
0.7789 Intermediate Similarity NPC235109
0.7778 Intermediate Similarity NPC83242
0.7778 Intermediate Similarity NPC66407

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC80700 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
0.8625 High Similarity NPD3703 Phase 2
0.8313 Intermediate Similarity NPD6118 Approved
0.8313 Intermediate Similarity NPD6697 Approved
0.8313 Intermediate Similarity NPD6114 Approved
0.8313 Intermediate Similarity NPD6115 Approved
0.825 Intermediate Similarity NPD4809 Clinical (unspecified phase)
0.825 Intermediate Similarity NPD4808 Clinical (unspecified phase)
0.8072 Intermediate Similarity NPD6117 Approved
0.8 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.7976 Intermediate Similarity NPD6116 Phase 1
0.7959 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7875 Intermediate Similarity NPD5360 Phase 3
0.7875 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.7831 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7683 Intermediate Similarity NPD4244 Approved
0.7683 Intermediate Similarity NPD4245 Approved
0.7683 Intermediate Similarity NPD4789 Approved
0.7561 Intermediate Similarity NPD3698 Phase 2
0.75 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD4758 Discontinued
0.7326 Intermediate Similarity NPD3702 Approved
0.7273 Intermediate Similarity NPD5364 Discontinued
0.7273 Intermediate Similarity NPD3671 Phase 1
0.7176 Intermediate Similarity NPD5777 Approved
0.7176 Intermediate Similarity NPD6081 Approved
0.7158 Intermediate Similarity NPD5328 Approved
0.7111 Intermediate Similarity NPD6928 Phase 2
0.7097 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.701 Intermediate Similarity NPD8034 Phase 2
0.701 Intermediate Similarity NPD8035 Phase 2
0.701 Intermediate Similarity NPD6079 Approved
0.6988 Remote Similarity NPD4224 Phase 2
0.6964 Remote Similarity NPD6054 Approved
0.6964 Remote Similarity NPD6059 Approved
0.6961 Remote Similarity NPD1700 Approved
0.6939 Remote Similarity NPD8171 Discontinued
0.6887 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6887 Remote Similarity NPD7320 Approved
0.6882 Remote Similarity NPD4788 Approved
0.6881 Remote Similarity NPD4632 Approved
0.686 Remote Similarity NPD4787 Phase 1
0.6857 Remote Similarity NPD7128 Approved
0.6857 Remote Similarity NPD6675 Approved
0.6857 Remote Similarity NPD6402 Approved
0.6857 Remote Similarity NPD5739 Approved
0.6842 Remote Similarity NPD6370 Approved
0.6832 Remote Similarity NPD4755 Approved
0.6809 Remote Similarity NPD4786 Approved
0.6789 Remote Similarity NPD8297 Approved
0.6759 Remote Similarity NPD4634 Approved
0.6754 Remote Similarity NPD6016 Approved
0.6754 Remote Similarity NPD6015 Approved
0.6733 Remote Similarity NPD5222 Approved
0.6733 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6733 Remote Similarity NPD5221 Approved
0.6733 Remote Similarity NPD4697 Phase 3
0.6729 Remote Similarity NPD6881 Approved
0.6729 Remote Similarity NPD6899 Approved
0.6724 Remote Similarity NPD7492 Approved
0.6699 Remote Similarity NPD5285 Approved
0.6699 Remote Similarity NPD5286 Approved
0.6699 Remote Similarity NPD4700 Approved
0.6699 Remote Similarity NPD4696 Approved
0.6699 Remote Similarity NPD8418 Phase 2
0.6698 Remote Similarity NPD6008 Approved
0.6696 Remote Similarity NPD5988 Approved
0.6695 Remote Similarity NPD7736 Approved
0.6667 Remote Similarity NPD6372 Approved
0.6667 Remote Similarity NPD6616 Approved
0.6667 Remote Similarity NPD3618 Phase 1
0.6667 Remote Similarity NPD6373 Approved
0.6667 Remote Similarity NPD6319 Approved
0.6667 Remote Similarity NPD5173 Approved
0.6667 Remote Similarity NPD7507 Approved
0.6636 Remote Similarity NPD5701 Approved
0.6636 Remote Similarity NPD5697 Approved
0.6635 Remote Similarity NPD5223 Approved
0.661 Remote Similarity NPD8293 Discontinued
0.661 Remote Similarity NPD7078 Approved
0.6606 Remote Similarity NPD7290 Approved
0.6606 Remote Similarity NPD7102 Approved
0.6606 Remote Similarity NPD6883 Approved
0.6602 Remote Similarity NPD7638 Approved
0.66 Remote Similarity NPD4202 Approved
0.66 Remote Similarity NPD6399 Phase 3
0.6596 Remote Similarity NPD3667 Approved
0.6577 Remote Similarity NPD8133 Approved
0.6574 Remote Similarity NPD6011 Approved
0.6571 Remote Similarity NPD4633 Approved
0.6571 Remote Similarity NPD5225 Approved
0.6571 Remote Similarity NPD5224 Approved
0.6571 Remote Similarity NPD5226 Approved
0.6571 Remote Similarity NPD5211 Phase 2
0.6559 Remote Similarity NPD7525 Registered
0.6555 Remote Similarity NPD6033 Approved
0.6549 Remote Similarity NPD6009 Approved
0.6545 Remote Similarity NPD6617 Approved
0.6545 Remote Similarity NPD6650 Approved
0.6545 Remote Similarity NPD8130 Phase 1
0.6545 Remote Similarity NPD6649 Approved
0.6545 Remote Similarity NPD6847 Approved
0.6545 Remote Similarity NPD6869 Approved
0.6545 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6542 Remote Similarity NPD6920 Discontinued
0.6538 Remote Similarity NPD7640 Approved
0.6538 Remote Similarity NPD7639 Approved
0.6514 Remote Similarity NPD6014 Approved
0.6514 Remote Similarity NPD6012 Approved
0.6514 Remote Similarity NPD6013 Approved
0.6509 Remote Similarity NPD5174 Approved
0.6509 Remote Similarity NPD4754 Approved
0.6509 Remote Similarity NPD5175 Approved
0.65 Remote Similarity NPD7319 Approved
0.6496 Remote Similarity NPD7604 Phase 2
0.6486 Remote Similarity NPD6882 Approved
0.6481 Remote Similarity NPD6412 Phase 2
0.6466 Remote Similarity NPD5983 Phase 2
0.646 Remote Similarity NPD6940 Discontinued
0.6449 Remote Similarity NPD5141 Approved
0.6415 Remote Similarity NPD7632 Discontinued
0.6404 Remote Similarity NPD7115 Discovery
0.6389 Remote Similarity NPD4768 Approved
0.6389 Remote Similarity NPD4767 Approved
0.6387 Remote Similarity NPD6336 Discontinued
0.6373 Remote Similarity NPD7748 Approved
0.6364 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6364 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6353 Remote Similarity NPD371 Approved
0.6346 Remote Similarity NPD6083 Phase 2
0.6346 Remote Similarity NPD6084 Phase 2
0.6337 Remote Similarity NPD7515 Phase 2
0.6311 Remote Similarity NPD6356 Clinical (unspecified phase)
0.63 Remote Similarity NPD4753 Phase 2
0.6289 Remote Similarity NPD3133 Approved
0.6289 Remote Similarity NPD3666 Approved
0.6289 Remote Similarity NPD3665 Phase 1
0.6273 Remote Similarity NPD5128 Approved
0.6273 Remote Similarity NPD4729 Approved
0.6273 Remote Similarity NPD4730 Approved
0.6261 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6218 Remote Similarity NPD6067 Discontinued
0.6207 Remote Similarity NPD6335 Approved
0.619 Remote Similarity NPD7902 Approved
0.6186 Remote Similarity NPD6921 Approved
0.6186 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6174 Remote Similarity NPD6274 Approved
0.6174 Remote Similarity NPD6868 Approved
0.6162 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6161 Remote Similarity NPD5250 Approved
0.6161 Remote Similarity NPD5249 Phase 3
0.6161 Remote Similarity NPD5169 Approved
0.6161 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6161 Remote Similarity NPD5248 Approved
0.6161 Remote Similarity NPD5251 Approved
0.6161 Remote Similarity NPD5135 Approved
0.6161 Remote Similarity NPD5247 Approved
0.6154 Remote Similarity NPD7101 Approved
0.6154 Remote Similarity NPD7991 Discontinued
0.6154 Remote Similarity NPD7100 Approved
0.6146 Remote Similarity NPD1780 Approved
0.6146 Remote Similarity NPD1779 Approved
0.6126 Remote Similarity NPD6415 Discontinued
0.6126 Remote Similarity NPD5168 Approved
0.6122 Remote Similarity NPD3668 Phase 3
0.6121 Remote Similarity NPD6317 Approved
0.6106 Remote Similarity NPD5217 Approved
0.6106 Remote Similarity NPD5215 Approved
0.6106 Remote Similarity NPD5216 Approved
0.6106 Remote Similarity NPD5127 Approved
0.61 Remote Similarity NPD7524 Approved
0.6083 Remote Similarity NPD8328 Phase 3
0.6082 Remote Similarity NPD4223 Phase 3
0.6082 Remote Similarity NPD4221 Approved
0.6078 Remote Similarity NPD6700 Approved
0.6078 Remote Similarity NPD6701 Clinical (unspecified phase)
0.6068 Remote Similarity NPD6314 Approved
0.6068 Remote Similarity NPD7328 Approved
0.6068 Remote Similarity NPD7327 Approved
0.6068 Remote Similarity NPD6313 Approved
0.6061 Remote Similarity NPD5329 Approved
0.605 Remote Similarity NPD6908 Approved
0.605 Remote Similarity NPD6909 Approved
0.604 Remote Similarity NPD6903 Approved
0.604 Remote Similarity NPD6672 Approved
0.604 Remote Similarity NPD5737 Approved
0.604 Remote Similarity NPD7513 Clinical (unspecified phase)
0.602 Remote Similarity NPD3670 Clinical (unspecified phase)
0.602 Remote Similarity NPD3669 Approved
0.6019 Remote Similarity NPD6702 Approved
0.6019 Remote Similarity NPD6703 Approved
0.6018 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6017 Remote Similarity NPD7516 Approved
0.6 Remote Similarity NPD5330 Approved
0.6 Remote Similarity NPD5210 Approved
0.6 Remote Similarity NPD4802 Phase 2
0.6 Remote Similarity NPD5695 Phase 3
0.6 Remote Similarity NPD4238 Approved
0.6 Remote Similarity NPD7146 Approved

Structure

External Identifiers

PubChem CID   76313963
ChEMBL   CHEMBL3109467
ZINC  

Physicochemical Properties

Molecular Weight:  474.37
ALogP:  1.5876
MLogP:  4.32
XLogP:  6.025
# Rotatable Bonds:  12
Polar Surface Area:  66.76
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  34

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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