Natural Product: NPC477136

Natural Product ID:  NPC477136
Common Name:   (2S,4aR,10aS)-1,1,4a,7-tetramethyl-2,3,4,10a-tetrahydrophenanthrene-2,6-diol
IUPAC Name:   (2S,4aR,10aS)-1,1,4a,7-tetramethyl-2,3,4,10a-tetrahydrophenanthrene-2,6-diol
Synonyms:  
Molecular Formula:   C18H24O2
Standard InCHIKey:  SJWBGJZSWLEJSB-RYRKJORJSA-N
Standard InCHI:  InChI=1S/C18H24O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h5-6,9-10,15-16,19-20H,7-8H2,1-4H3/t15-,16+,18+/m1/s1
Canonical SMILES:  O[C@H]1CC[C@@]2([C@@H](C1(C)C)C=Cc1c2cc(O)c(c1)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
NPO8960 Flueggea virosa Species Phyllanthaceae Eukaryota roots Pingtung County, Taiwan 2011-SEP PMID[24400834]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ratio IC50/EC50 = 9.8 24400834
NPT2 Others Unspecified IC50 = 54900 nM 24400834
NPT191 Organism Hepatitis C virus Hepatitis C virus EC50 = 5600 nM 24400834

  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 NPC477136 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
0.9727 High Similarity NPC38893
0.9727 High Similarity NPC219112
0.9727 High Similarity NPC477137
0.9727 High Similarity NPC308311
0.9636 High Similarity NPC147179
0.9636 High Similarity NPC192948
0.9636 High Similarity NPC35797
0.9554 High Similarity NPC154030
0.9554 High Similarity NPC471671
0.955 High Similarity NPC308828
0.955 High Similarity NPC92
0.955 High Similarity NPC469663
0.9545 High Similarity NPC268160
0.9541 High Similarity NPC250323
0.9469 High Similarity NPC469644
0.9464 High Similarity NPC172219
0.9464 High Similarity NPC304510
0.9381 High Similarity NPC469609
0.9364 High Similarity NPC228425
0.9358 High Similarity NPC13482
0.9273 High Similarity NPC176279
0.9273 High Similarity NPC260323
0.9204 High Similarity NPC471668
0.9196 High Similarity NPC195922
0.9182 High Similarity NPC141782
0.9182 High Similarity NPC132720
0.9145 High Similarity NPC152946
0.9083 High Similarity NPC151477
0.9076 High Similarity NPC4286
0.9076 High Similarity NPC76119
0.9052 High Similarity NPC260832
0.9052 High Similarity NPC135467
0.9043 High Similarity NPC164649
0.9043 High Similarity NPC48342
0.9035 High Similarity NPC137496
0.9035 High Similarity NPC474387
0.9035 High Similarity NPC154511
0.9035 High Similarity NPC257540
0.9035 High Similarity NPC247858
0.9035 High Similarity NPC474358
0.9018 High Similarity NPC46940
0.8992 High Similarity NPC181334
0.8991 High Similarity NPC21594
0.8983 High Similarity NPC471794
0.8974 High Similarity NPC259703
0.8974 High Similarity NPC32322
0.8974 High Similarity NPC328504
0.8966 High Similarity NPC151197
0.8966 High Similarity NPC93071
0.8938 High Similarity NPC715
0.8929 High Similarity NPC95716
0.8929 High Similarity NPC266937
0.8929 High Similarity NPC470770
0.8919 High Similarity NPC58865
0.8909 High Similarity NPC472980
0.8908 High Similarity NPC471187
0.8899 High Similarity NPC117115
0.885 High Similarity NPC177962
0.885 High Similarity NPC62867
0.8829 High Similarity NPC11554
0.8824 High Similarity NPC11250
0.8824 High Similarity NPC478058
0.8803 High Similarity NPC126002
0.8793 High Similarity NPC16030
0.8783 High Similarity NPC469719
0.877 High Similarity NPC471077
0.8761 High Similarity NPC77772
0.8761 High Similarity NPC151537
0.8761 High Similarity NPC322753
0.876 High Similarity NPC87985
0.876 High Similarity NPC124030
0.875 High Similarity NPC198014
0.8739 High Similarity NPC27252
0.8739 High Similarity NPC472979
0.8739 High Similarity NPC154696
0.8739 High Similarity NPC77569
0.8739 High Similarity NPC253627
0.8739 High Similarity NPC142198
0.8729 High Similarity NPC68339
0.8729 High Similarity NPC477037
0.8729 High Similarity NPC325544
0.8729 High Similarity NPC318581
0.8727 High Similarity NPC243601
0.8689 High Similarity NPC321822
0.8689 High Similarity NPC71610
0.8689 High Similarity NPC325294
0.8684 High Similarity NPC302371
0.8673 High Similarity NPC296683
0.8667 High Similarity NPC71094
0.8667 High Similarity NPC121168
0.8661 High Similarity NPC149455
0.8661 High Similarity NPC64642
0.8661 High Similarity NPC472982
0.8661 High Similarity NPC262365
0.8655 High Similarity NPC241001
0.8636 High Similarity NPC475225
0.8621 High Similarity NPC474486
0.8607 High Similarity NPC137750
0.8584 High Similarity NPC314187
0.8583 High Similarity NPC249340
0.8583 High Similarity NPC162935
0.8571 High Similarity NPC320439
0.8547 High Similarity NPC141001
0.8547 High Similarity NPC312105
0.8545 High Similarity NPC471228
0.8545 High Similarity NPC235762
0.8537 High Similarity NPC100414
0.8537 High Similarity NPC43000
0.8534 High Similarity NPC471534
0.8532 High Similarity NPC211885
0.8532 High Similarity NPC225506
0.8522 High Similarity NPC471179
0.8512 High Similarity NPC176208
0.8512 High Similarity NPC321402
0.8509 High Similarity NPC44732
0.8487 Intermediate Similarity NPC323074
0.8482 Intermediate Similarity NPC271274
0.8475 Intermediate Similarity NPC299180
0.8468 Intermediate Similarity NPC186889
0.8468 Intermediate Similarity NPC108164
0.8468 Intermediate Similarity NPC238696
0.8455 Intermediate Similarity NPC252105
0.8448 Intermediate Similarity NPC319803
0.8448 Intermediate Similarity NPC317869
0.8448 Intermediate Similarity NPC322239
0.844 Intermediate Similarity NPC128723
0.844 Intermediate Similarity NPC299762
0.844 Intermediate Similarity NPC33675
0.844 Intermediate Similarity NPC252821
0.844 Intermediate Similarity NPC122005
0.8435 Intermediate Similarity NPC308689
0.843 Intermediate Similarity NPC474115
0.843 Intermediate Similarity NPC475166
0.8425 Intermediate Similarity NPC165612
0.8417 Intermediate Similarity NPC478121
0.8407 Intermediate Similarity NPC66834
0.8403 Intermediate Similarity NPC206
0.8393 Intermediate Similarity NPC47284
0.8393 Intermediate Similarity NPC138942
0.8378 Intermediate Similarity NPC19856
0.8378 Intermediate Similarity NPC168829
0.8376 Intermediate Similarity NPC12656
0.8376 Intermediate Similarity NPC107240
0.8364 Intermediate Similarity NPC294741
0.8364 Intermediate Similarity NPC72729
0.8364 Intermediate Similarity NPC174911
0.8362 Intermediate Similarity NPC473521
0.8361 Intermediate Similarity NPC297057
0.8359 Intermediate Similarity NPC78307
0.8349 Intermediate Similarity NPC6597
0.8349 Intermediate Similarity NPC77492
0.8349 Intermediate Similarity NPC79241
0.8347 Intermediate Similarity NPC129176
0.8346 Intermediate Similarity NPC476847
0.8346 Intermediate Similarity NPC312341
0.8346 Intermediate Similarity NPC471851
0.8333 Intermediate Similarity NPC42657
0.832 Intermediate Similarity NPC262936
0.832 Intermediate Similarity NPC72667
0.832 Intermediate Similarity NPC30491
0.832 Intermediate Similarity NPC476536
0.8319 Intermediate Similarity NPC53740
0.8319 Intermediate Similarity NPC155072
0.8306 Intermediate Similarity NPC470726
0.8305 Intermediate Similarity NPC246760
0.8305 Intermediate Similarity NPC84999
0.8304 Intermediate Similarity NPC288411
0.8304 Intermediate Similarity NPC323810
0.8304 Intermediate Similarity NPC272029
0.8291 Intermediate Similarity NPC263753
0.8291 Intermediate Similarity NPC117846
0.8281 Intermediate Similarity NPC85595
0.8281 Intermediate Similarity NPC59239
0.8281 Intermediate Similarity NPC321086
0.8276 Intermediate Similarity NPC469912
0.8273 Intermediate Similarity NPC132078
0.8273 Intermediate Similarity NPC51333
0.8273 Intermediate Similarity NPC78119
0.8273 Intermediate Similarity NPC92730
0.8273 Intermediate Similarity NPC216468
0.8268 Intermediate Similarity NPC99795
0.8268 Intermediate Similarity NPC196193
0.8264 Intermediate Similarity NPC103916
0.8264 Intermediate Similarity NPC318552
0.8264 Intermediate Similarity NPC190501
0.8264 Intermediate Similarity NPC99734
0.8257 Intermediate Similarity NPC312132
0.8257 Intermediate Similarity NPC259512
0.8254 Intermediate Similarity NPC3009
0.824 Intermediate Similarity NPC470724
0.824 Intermediate Similarity NPC254492
0.823 Intermediate Similarity NPC99557
0.823 Intermediate Similarity NPC471350
0.823 Intermediate Similarity NPC219286
0.8226 Intermediate Similarity NPC199273
0.822 Intermediate Similarity NPC473137
0.822 Intermediate Similarity NPC249270
0.8217 Intermediate Similarity NPC227719
0.8214 Intermediate Similarity NPC269212
0.8205 Intermediate Similarity NPC228452

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477136 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
0.9043 High Similarity NPD3091 Approved
0.8739 High Similarity NPD3092 Approved
0.8571 High Similarity NPD3095 Discontinued
0.8522 High Similarity NPD7635 Approved
0.8455 Intermediate Similarity NPD3094 Phase 2
0.8417 Intermediate Similarity NPD2932 Approved
0.8407 Intermediate Similarity NPD2342 Discontinued
0.8273 Intermediate Similarity NPD3020 Approved
0.8264 Intermediate Similarity NPD3019 Approved
0.8264 Intermediate Similarity NPD4059 Approved
0.8257 Intermediate Similarity NPD288 Approved
0.8175 Intermediate Similarity NPD5736 Approved
0.8165 Intermediate Similarity NPD1809 Phase 2
0.8165 Intermediate Similarity NPD844 Approved
0.8103 Intermediate Similarity NPD4750 Phase 3
0.8073 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.8036 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD2860 Approved
0.8 Intermediate Similarity NPD2859 Approved
0.8 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7982 Intermediate Similarity NPD845 Approved
0.7949 Intermediate Similarity NPD3021 Approved
0.7949 Intermediate Similarity NPD3022 Approved
0.7923 Intermediate Similarity NPD6663 Approved
0.7909 Intermediate Similarity NPD2933 Approved
0.7909 Intermediate Similarity NPD2934 Approved
0.7895 Intermediate Similarity NPD5700 Clinical (unspecified phase)
0.7879 Intermediate Similarity NPD4097 Suspended
0.7863 Intermediate Similarity NPD3620 Phase 2
0.7863 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.784 Intermediate Similarity NPD5351 Clinical (unspecified phase)
0.784 Intermediate Similarity NPD5350 Clinical (unspecified phase)
0.7833 Intermediate Similarity NPD7159 Clinical (unspecified phase)
0.7833 Intermediate Similarity NPD4869 Clinical (unspecified phase)
0.7823 Intermediate Similarity NPD2286 Discontinued
0.7823 Intermediate Similarity NPD4626 Approved
0.7823 Intermediate Similarity NPD1751 Approved
0.7815 Intermediate Similarity NPD6124 Clinical (unspecified phase)
0.7812 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7761 Intermediate Similarity NPD7742 Approved
0.7761 Intermediate Similarity NPD7743 Approved
0.7742 Intermediate Similarity NPD4093 Discontinued
0.7727 Intermediate Similarity NPD4140 Approved
0.7717 Intermediate Similarity NPD5327 Phase 3
0.771 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7674 Intermediate Similarity NPD4624 Approved
0.7669 Intermediate Similarity NPD5735 Approved
0.7642 Intermediate Similarity NPD7325 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD3026 Approved
0.7619 Intermediate Similarity NPD3023 Approved
0.7615 Intermediate Similarity NPD3637 Approved
0.7615 Intermediate Similarity NPD3635 Approved
0.7615 Intermediate Similarity NPD3636 Approved
0.76 Intermediate Similarity NPD3025 Approved
0.76 Intermediate Similarity NPD5691 Approved
0.76 Intermediate Similarity NPD3024 Approved
0.7594 Intermediate Similarity NPD4060 Phase 1
0.7557 Intermediate Similarity NPD2606 Approved
0.7557 Intermediate Similarity NPD2605 Approved
0.754 Intermediate Similarity NPD4589 Approved
0.7538 Intermediate Similarity NPD2195 Approved
0.7538 Intermediate Similarity NPD2194 Approved
0.7536 Intermediate Similarity NPD3638 Discontinued
0.75 Intermediate Similarity NPD5156 Approved
0.75 Intermediate Similarity NPD4625 Phase 3
0.75 Intermediate Similarity NPD940 Approved
0.75 Intermediate Similarity NPD1792 Phase 2
0.75 Intermediate Similarity NPD5155 Approved
0.75 Intermediate Similarity NPD846 Approved
0.7481 Intermediate Similarity NPD2861 Phase 2
0.7481 Intermediate Similarity NPD6353 Approved
0.748 Intermediate Similarity NPD497 Approved
0.7429 Intermediate Similarity NPD7910 Clinical (unspecified phase)
0.7424 Intermediate Similarity NPD3595 Approved
0.7424 Intermediate Similarity NPD3594 Approved
0.741 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7402 Intermediate Similarity NPD5238 Clinical (unspecified phase)
0.7398 Intermediate Similarity NPD495 Approved
0.7398 Intermediate Similarity NPD498 Approved
0.7398 Intermediate Similarity NPD496 Approved
0.7398 Intermediate Similarity NPD2228 Approved
0.7398 Intermediate Similarity NPD2234 Approved
0.7398 Intermediate Similarity NPD2229 Approved
0.7385 Intermediate Similarity NPD6696 Suspended
0.7385 Intermediate Similarity NPD1283 Approved
0.7381 Intermediate Similarity NPD5303 Approved
0.7381 Intermediate Similarity NPD5304 Approved
0.7323 Intermediate Similarity NPD1651 Approved
0.7313 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD4749 Approved
0.7287 Intermediate Similarity NPD1201 Approved
0.7265 Intermediate Similarity NPD1242 Phase 1
0.7252 Intermediate Similarity NPD8651 Approved
0.725 Intermediate Similarity NPD1444 Approved
0.725 Intermediate Similarity NPD1445 Approved
0.7248 Intermediate Similarity NPD111 Approved
0.7244 Intermediate Similarity NPD2226 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD8166 Discontinued
0.7234 Intermediate Similarity NPD7003 Approved
0.7222 Intermediate Similarity NPD7340 Approved
0.7203 Intermediate Similarity NPD7040 Clinical (unspecified phase)
0.7203 Intermediate Similarity NPD7041 Phase 2
0.7197 Intermediate Similarity NPD4339 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD4659 Approved
0.7164 Intermediate Similarity NPD4908 Phase 1
0.7154 Intermediate Similarity NPD1281 Approved
0.7154 Intermediate Similarity NPD1610 Phase 2
0.7153 Intermediate Similarity NPD4160 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD3645 Discontinued
0.7143 Intermediate Similarity NPD4725 Approved
0.7143 Intermediate Similarity NPD6671 Approved
0.7143 Intermediate Similarity NPD4726 Approved
0.7143 Intermediate Similarity NPD7157 Approved
0.7143 Intermediate Similarity NPD4721 Approved
0.7122 Intermediate Similarity NPD3299 Clinical (unspecified phase)
0.712 Intermediate Similarity NPD5283 Phase 1
0.712 Intermediate Similarity NPD1398 Phase 1
0.7109 Intermediate Similarity NPD7741 Discontinued
0.7109 Intermediate Similarity NPD7330 Discontinued
0.7099 Intermediate Similarity NPD2233 Approved
0.7099 Intermediate Similarity NPD2232 Approved
0.7099 Intermediate Similarity NPD2230 Approved
0.708 Intermediate Similarity NPD2238 Phase 2
0.7071 Intermediate Similarity NPD5408 Approved
0.7071 Intermediate Similarity NPD5405 Approved
0.7071 Intermediate Similarity NPD5406 Approved
0.7071 Intermediate Similarity NPD5404 Approved
0.7068 Intermediate Similarity NPD4104 Clinical (unspecified phase)
0.7068 Intermediate Similarity NPD1470 Approved
0.7068 Intermediate Similarity NPD4103 Phase 2
0.7054 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD4235 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD1669 Approved
0.7042 Intermediate Similarity NPD6674 Discontinued
0.7034 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD3657 Discovery
0.7021 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD5763 Approved
0.7021 Intermediate Similarity NPD5762 Approved
0.7015 Intermediate Similarity NPD6584 Phase 3
0.7007 Intermediate Similarity NPD6407 Approved
0.7007 Intermediate Similarity NPD6405 Approved
0.7 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.6992 Remote Similarity NPD2684 Approved
0.6986 Remote Similarity NPD6273 Approved
0.6985 Remote Similarity NPD3027 Phase 3
0.6978 Remote Similarity NPD2157 Approved
0.6975 Remote Similarity NPD3028 Approved
0.6972 Remote Similarity NPD7037 Approved
0.6963 Remote Similarity NPD4208 Discontinued
0.696 Remote Similarity NPD228 Approved
0.6957 Remote Similarity NPD2979 Phase 3
0.6953 Remote Similarity NPD405 Clinical (unspecified phase)
0.6953 Remote Similarity NPD7636 Approved
0.695 Remote Similarity NPD6100 Approved
0.695 Remote Similarity NPD6099 Approved
0.6947 Remote Similarity NPD3143 Discontinued
0.6944 Remote Similarity NPD8131 Suspended
0.694 Remote Similarity NPD1135 Approved
0.694 Remote Similarity NPD1131 Approved
0.694 Remote Similarity NPD1133 Approved
0.694 Remote Similarity NPD1129 Approved
0.694 Remote Similarity NPD1134 Approved
0.6939 Remote Similarity NPD5699 Approved
0.6935 Remote Similarity NPD9380 Clinical (unspecified phase)
0.6934 Remote Similarity NPD6812 Clinical (unspecified phase)
0.6929 Remote Similarity NPD1793 Approved
0.6929 Remote Similarity NPD7718 Clinical (unspecified phase)
0.6929 Remote Similarity NPD5951 Approved
0.6929 Remote Similarity NPD9618 Approved
0.6929 Remote Similarity NPD1791 Approved
0.6929 Remote Similarity NPD2629 Approved
0.6929 Remote Similarity NPD9614 Approved
0.6923 Remote Similarity NPD1357 Approved
0.6894 Remote Similarity NPD1611 Approved
0.6884 Remote Similarity NPD8032 Phase 2
0.6879 Remote Similarity NPD4108 Discontinued
0.6879 Remote Similarity NPD1753 Discontinued
0.6875 Remote Similarity NPD709 Approved
0.687 Remote Similarity NPD5125 Phase 3
0.687 Remote Similarity NPD5126 Approved
0.687 Remote Similarity NPD1778 Approved
0.687 Remote Similarity NPD2668 Approved
0.687 Remote Similarity NPD7725 Approved
0.687 Remote Similarity NPD2667 Approved
0.686 Remote Similarity NPD9500 Approved
0.6857 Remote Similarity NPD4579 Clinical (unspecified phase)
0.6853 Remote Similarity NPD4256 Phase 2
0.6853 Remote Similarity NPD4257 Approved
0.6849 Remote Similarity NPD7390 Discontinued
0.6849 Remote Similarity NPD2421 Approved
0.6849 Remote Similarity NPD2420 Approved
0.6846 Remote Similarity NPD2227 Clinical (unspecified phase)
0.6846 Remote Similarity NPD1548 Phase 1
0.6846 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6842 Remote Similarity NPD2231 Phase 2
0.6842 Remote Similarity NPD2235 Phase 2
0.6842 Remote Similarity NPD2561 Approved
0.6842 Remote Similarity NPD2562 Approved
0.6842 Remote Similarity NPD3070 Discontinued

Structure

External Identifiers

PubChem CID   76317303
ChEMBL   CHEMBL3103096
ZINC  

Physicochemical Properties

Molecular Weight:  272.18
ALogP:  1.0981
MLogP:  3.22
XLogP:  4.473
# Rotatable Bonds:  6
Polar Surface Area:  40.46
# H-Bond Aceptor:  1
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  20

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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