Natural Product: NPC100906

Natural Product ID:  NPC100906
Common Name:   18-O-Acetylisopimara-8(14),15-Dien-11Alpha-Ol.
IUPAC Name:   [(1R,4aS,4bS,5R,7R,10aR)-7-ethenyl-5-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
Synonyms:  
Molecular Formula:   C22H34O3
Standard InCHIKey:  IVVWNRFCVBBZAF-HJEMKOJISA-N
Standard InCHI:  InChI=1S/C22H34O3/c1-6-20(3)12-16-8-9-18-21(4,14-25-15(2)23)10-7-11-22(18,5)19(16)17(24)13-20/h6,12,17-19,24H,1,7-11,13-14H2,2-5H3/t17-,18+,19-,20-,21+,22+/m1/s1
Canonical SMILES:  C=C[C@@]1(C)C[C@@H](O)[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)COC(=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
NPO32847 fokienia hodginsii Species Cupressaceae Eukaryota Twigs and Leaves PMID[23691952]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM 12027740
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM Open TG-GATES in vivo data: Hematology
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000 nM 19966789
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 40000 nM DrugMatrix in vitro pharmacology data
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000 nM 11858759

  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 NPC100906 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
0.9733 High Similarity NPC142163
0.9041 High Similarity NPC242001
0.8987 High Similarity NPC474789
0.8987 High Similarity NPC52108
0.8947 High Similarity NPC283619
0.8904 High Similarity NPC145498
0.8889 High Similarity NPC474970
0.88 High Similarity NPC243342
0.88 High Similarity NPC477138
0.8765 High Similarity NPC191965
0.8684 High Similarity NPC291503
0.8667 High Similarity NPC471799
0.8659 High Similarity NPC84121
0.8659 High Similarity NPC137306
0.8659 High Similarity NPC325594
0.8571 High Similarity NPC473647
0.8553 High Similarity NPC91858
0.8553 High Similarity NPC471797
0.8537 High Similarity NPC476602
0.85 High Similarity NPC159148
0.8481 Intermediate Similarity NPC44083
0.8481 Intermediate Similarity NPC153987
0.8481 Intermediate Similarity NPC242767
0.8462 Intermediate Similarity NPC91594
0.8462 Intermediate Similarity NPC471798
0.8442 Intermediate Similarity NPC477923
0.8442 Intermediate Similarity NPC66566
0.8434 Intermediate Similarity NPC82979
0.8434 Intermediate Similarity NPC73038
0.8421 Intermediate Similarity NPC182717
0.8415 Intermediate Similarity NPC102048
0.8395 Intermediate Similarity NPC73882
0.8375 Intermediate Similarity NPC269791
0.8375 Intermediate Similarity NPC281880
0.8354 Intermediate Similarity NPC476314
0.8353 Intermediate Similarity NPC16265
0.8353 Intermediate Similarity NPC470588
0.8333 Intermediate Similarity NPC477926
0.8333 Intermediate Similarity NPC477925
0.8333 Intermediate Similarity NPC274079
0.8293 Intermediate Similarity NPC23748
0.8293 Intermediate Similarity NPC473592
0.8293 Intermediate Similarity NPC132386
0.8272 Intermediate Similarity NPC195334
0.8272 Intermediate Similarity NPC473420
0.8272 Intermediate Similarity NPC170303
0.8272 Intermediate Similarity NPC108476
0.8272 Intermediate Similarity NPC290495
0.8256 Intermediate Similarity NPC221111
0.8256 Intermediate Similarity NPC474728
0.8256 Intermediate Similarity NPC280149
0.8243 Intermediate Similarity NPC197805
0.8235 Intermediate Similarity NPC40552
0.8235 Intermediate Similarity NPC181225
0.8235 Intermediate Similarity NPC246708
0.8235 Intermediate Similarity NPC473242
0.8235 Intermediate Similarity NPC474512
0.8235 Intermediate Similarity NPC470629
0.8235 Intermediate Similarity NPC290690
0.8235 Intermediate Similarity NPC17733
0.8228 Intermediate Similarity NPC477924
0.8214 Intermediate Similarity NPC155011
0.8214 Intermediate Similarity NPC329692
0.8193 Intermediate Similarity NPC319238
0.8182 Intermediate Similarity NPC68443
0.8171 Intermediate Similarity NPC286786
0.8171 Intermediate Similarity NPC256112
0.8161 Intermediate Similarity NPC477574
0.8161 Intermediate Similarity NPC60755
0.8161 Intermediate Similarity NPC470590
0.8161 Intermediate Similarity NPC77099
0.8161 Intermediate Similarity NPC234335
0.8161 Intermediate Similarity NPC285184
0.8161 Intermediate Similarity NPC301244
0.8148 Intermediate Similarity NPC287749
0.8148 Intermediate Similarity NPC96362
0.814 Intermediate Similarity NPC198664
0.814 Intermediate Similarity NPC143232
0.814 Intermediate Similarity NPC274330
0.8133 Intermediate Similarity NPC208999
0.8125 Intermediate Similarity NPC470396
0.8125 Intermediate Similarity NPC22955
0.8125 Intermediate Similarity NPC99168
0.8125 Intermediate Similarity NPC474989
0.8125 Intermediate Similarity NPC167891
0.8125 Intermediate Similarity NPC83351
0.8118 Intermediate Similarity NPC51700
0.8118 Intermediate Similarity NPC102683
0.8118 Intermediate Similarity NPC474684
0.8118 Intermediate Similarity NPC71507
0.8118 Intermediate Similarity NPC18064
0.8118 Intermediate Similarity NPC245004
0.8118 Intermediate Similarity NPC98442
0.8118 Intermediate Similarity NPC68160
0.8118 Intermediate Similarity NPC307426
0.8118 Intermediate Similarity NPC142361
0.8118 Intermediate Similarity NPC293564
0.8118 Intermediate Similarity NPC242468
0.8118 Intermediate Similarity NPC142415
0.8118 Intermediate Similarity NPC171203
0.8118 Intermediate Similarity NPC130577
0.8118 Intermediate Similarity NPC88716
0.8108 Intermediate Similarity NPC222366
0.8108 Intermediate Similarity NPC476039
0.8108 Intermediate Similarity NPC286669
0.8101 Intermediate Similarity NPC134330
0.8101 Intermediate Similarity NPC265588
0.8101 Intermediate Similarity NPC107059
0.8101 Intermediate Similarity NPC253190
0.8101 Intermediate Similarity NPC129165
0.8101 Intermediate Similarity NPC321016
0.8101 Intermediate Similarity NPC106432
0.8101 Intermediate Similarity NPC113733
0.8101 Intermediate Similarity NPC321381
0.8101 Intermediate Similarity NPC69143
0.8095 Intermediate Similarity NPC329738
0.8095 Intermediate Similarity NPC109528
0.8095 Intermediate Similarity NPC35933
0.8095 Intermediate Similarity NPC164424
0.809 Intermediate Similarity NPC230347
0.809 Intermediate Similarity NPC286612
0.809 Intermediate Similarity NPC275310
0.8077 Intermediate Similarity NPC103958
0.8077 Intermediate Similarity NPC161923
0.8077 Intermediate Similarity NPC104644
0.8077 Intermediate Similarity NPC183503
0.8077 Intermediate Similarity NPC166797
0.8077 Intermediate Similarity NPC71152
0.8077 Intermediate Similarity NPC283908
0.8077 Intermediate Similarity NPC100334
0.8072 Intermediate Similarity NPC311070
0.8072 Intermediate Similarity NPC476927
0.8072 Intermediate Similarity NPC49208
0.8072 Intermediate Similarity NPC79945
0.8072 Intermediate Similarity NPC312480
0.8072 Intermediate Similarity NPC470948
0.8068 Intermediate Similarity NPC49776
0.8068 Intermediate Similarity NPC474436
0.8068 Intermediate Similarity NPC63118
0.8068 Intermediate Similarity NPC470224
0.8068 Intermediate Similarity NPC86368
0.8052 Intermediate Similarity NPC167706
0.8052 Intermediate Similarity NPC110799
0.8049 Intermediate Similarity NPC14151
0.8049 Intermediate Similarity NPC327002
0.8049 Intermediate Similarity NPC116202
0.8049 Intermediate Similarity NPC476646
0.8049 Intermediate Similarity NPC476101
0.8046 Intermediate Similarity NPC126369
0.8046 Intermediate Similarity NPC120840
0.8046 Intermediate Similarity NPC113989
0.8046 Intermediate Similarity NPC310479
0.8046 Intermediate Similarity NPC182136
0.8046 Intermediate Similarity NPC111110
0.8046 Intermediate Similarity NPC470589
0.8046 Intermediate Similarity NPC78973
0.8046 Intermediate Similarity NPC471896
0.8025 Intermediate Similarity NPC291379
0.8025 Intermediate Similarity NPC53744
0.8025 Intermediate Similarity NPC327674
0.8023 Intermediate Similarity NPC182797
0.8023 Intermediate Similarity NPC52169
0.8023 Intermediate Similarity NPC291665
0.8 Intermediate Similarity NPC472805
0.8 Intermediate Similarity NPC157996
0.8 Intermediate Similarity NPC155986
0.8 Intermediate Similarity NPC6979
0.8 Intermediate Similarity NPC34177
0.8 Intermediate Similarity NPC286153
0.8 Intermediate Similarity NPC54248
0.8 Intermediate Similarity NPC72638
0.8 Intermediate Similarity NPC327179
0.8 Intermediate Similarity NPC304899
0.8 Intermediate Similarity NPC322159
0.8 Intermediate Similarity NPC318495
0.8 Intermediate Similarity NPC324063
0.8 Intermediate Similarity NPC40394
0.8 Intermediate Similarity NPC276103
0.8 Intermediate Similarity NPC253115
0.8 Intermediate Similarity NPC131813
0.8 Intermediate Similarity NPC264127
0.8 Intermediate Similarity NPC90979
0.8 Intermediate Similarity NPC198968
0.8 Intermediate Similarity NPC130136
0.8 Intermediate Similarity NPC101475
0.7978 Intermediate Similarity NPC80365
0.7978 Intermediate Similarity NPC215700
0.7978 Intermediate Similarity NPC474922
0.7976 Intermediate Similarity NPC306951
0.7976 Intermediate Similarity NPC33913
0.7975 Intermediate Similarity NPC22105
0.7975 Intermediate Similarity NPC134847
0.7975 Intermediate Similarity NPC304309
0.7975 Intermediate Similarity NPC288035
0.7975 Intermediate Similarity NPC136188
0.7975 Intermediate Similarity NPC28657
0.7975 Intermediate Similarity NPC285893
0.7975 Intermediate Similarity NPC162742
0.7975 Intermediate Similarity NPC257347
0.7975 Intermediate Similarity NPC230301

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC100906 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
0.8025 Intermediate Similarity NPD7645 Phase 2
0.7975 Intermediate Similarity NPD7339 Approved
0.7975 Intermediate Similarity NPD6942 Approved
0.7955 Intermediate Similarity NPD6411 Approved
0.7875 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7865 Intermediate Similarity NPD6399 Phase 3
0.7778 Intermediate Similarity NPD7748 Approved
0.7765 Intermediate Similarity NPD4786 Approved
0.7753 Intermediate Similarity NPD7515 Phase 2
0.7738 Intermediate Similarity NPD3667 Approved
0.7727 Intermediate Similarity NPD6101 Approved
0.7727 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7625 Intermediate Similarity NPD6926 Approved
0.7625 Intermediate Similarity NPD6924 Approved
0.7586 Intermediate Similarity NPD5330 Approved
0.7586 Intermediate Similarity NPD6409 Approved
0.7586 Intermediate Similarity NPD6684 Approved
0.7586 Intermediate Similarity NPD7521 Approved
0.7586 Intermediate Similarity NPD7334 Approved
0.7586 Intermediate Similarity NPD7146 Approved
0.7531 Intermediate Similarity NPD8264 Approved
0.7527 Intermediate Similarity NPD7902 Approved
0.75 Intermediate Similarity NPD7525 Registered
0.7468 Intermediate Similarity NPD7144 Approved
0.7468 Intermediate Similarity NPD7143 Approved
0.7447 Intermediate Similarity NPD7638 Approved
0.7439 Intermediate Similarity NPD6933 Approved
0.7416 Intermediate Similarity NPD6903 Approved
0.7416 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD4784 Approved
0.7407 Intermediate Similarity NPD4785 Approved
0.7386 Intermediate Similarity NPD3618 Phase 1
0.7375 Intermediate Similarity NPD7150 Approved
0.7375 Intermediate Similarity NPD7151 Approved
0.7375 Intermediate Similarity NPD7152 Approved
0.7368 Intermediate Similarity NPD7640 Approved
0.7368 Intermediate Similarity NPD7639 Approved
0.7363 Intermediate Similarity NPD6079 Approved
0.7363 Intermediate Similarity NPD7637 Suspended
0.7356 Intermediate Similarity NPD3666 Approved
0.7356 Intermediate Similarity NPD3665 Phase 1
0.7356 Intermediate Similarity NPD3133 Approved
0.7342 Intermediate Similarity NPD6923 Approved
0.7342 Intermediate Similarity NPD6922 Approved
0.734 Intermediate Similarity NPD6084 Phase 2
0.734 Intermediate Similarity NPD6083 Phase 2
0.7333 Intermediate Similarity NPD5328 Approved
0.7333 Intermediate Similarity NPD6051 Approved
0.7294 Intermediate Similarity NPD7509 Discontinued
0.7283 Intermediate Similarity NPD5778 Approved
0.7283 Intermediate Similarity NPD5779 Approved
0.7273 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7263 Intermediate Similarity NPD4225 Approved
0.7241 Intermediate Similarity NPD6695 Phase 3
0.7222 Intermediate Similarity NPD6672 Approved
0.7222 Intermediate Similarity NPD5737 Approved
0.7204 Intermediate Similarity NPD7900 Approved
0.7204 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD6881 Approved
0.72 Intermediate Similarity NPD6899 Approved
0.7176 Intermediate Similarity NPD4195 Approved
0.7176 Intermediate Similarity NPD6929 Approved
0.7172 Intermediate Similarity NPD6675 Approved
0.7172 Intermediate Similarity NPD6402 Approved
0.7172 Intermediate Similarity NPD7128 Approved
0.7172 Intermediate Similarity NPD5739 Approved
0.716 Intermediate Similarity NPD4243 Approved
0.7159 Intermediate Similarity NPD7338 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6932 Approved
0.7111 Intermediate Similarity NPD3573 Approved
0.71 Intermediate Similarity NPD5697 Approved
0.7093 Intermediate Similarity NPD4695 Discontinued
0.7093 Intermediate Similarity NPD6930 Phase 2
0.7093 Intermediate Similarity NPD6931 Approved
0.7059 Intermediate Similarity NPD7145 Approved
0.7059 Intermediate Similarity NPD7290 Approved
0.7059 Intermediate Similarity NPD7102 Approved
0.7059 Intermediate Similarity NPD7322 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD6883 Approved
0.703 Intermediate Similarity NPD6011 Approved
0.703 Intermediate Similarity NPD7320 Approved
0.7 Intermediate Similarity NPD6098 Approved
0.7 Intermediate Similarity NPD5279 Phase 3
0.699 Remote Similarity NPD8130 Phase 1
0.699 Remote Similarity NPD6869 Approved
0.699 Remote Similarity NPD6847 Approved
0.699 Remote Similarity NPD6617 Approved
0.699 Remote Similarity NPD6650 Approved
0.699 Remote Similarity NPD6649 Approved
0.6989 Remote Similarity NPD8035 Phase 2
0.6989 Remote Similarity NPD8034 Phase 2
0.6966 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6966 Remote Similarity NPD3668 Phase 3
0.6961 Remote Similarity NPD6372 Approved
0.6961 Remote Similarity NPD6014 Approved
0.6961 Remote Similarity NPD6012 Approved
0.6961 Remote Similarity NPD6373 Approved
0.6961 Remote Similarity NPD6013 Approved
0.6957 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6947 Remote Similarity NPD5695 Phase 3
0.6941 Remote Similarity NPD6925 Approved
0.6941 Remote Similarity NPD5776 Phase 2
0.6932 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6931 Remote Similarity NPD5701 Approved
0.6923 Remote Similarity NPD6882 Approved
0.6923 Remote Similarity NPD7524 Approved
0.6923 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6923 Remote Similarity NPD7750 Discontinued
0.6923 Remote Similarity NPD8297 Approved
0.6915 Remote Similarity NPD4202 Approved
0.6907 Remote Similarity NPD5696 Approved
0.6897 Remote Similarity NPD4748 Discontinued
0.6897 Remote Similarity NPD7332 Phase 2
0.6897 Remote Similarity NPD7514 Phase 3
0.6875 Remote Similarity NPD5222 Approved
0.6875 Remote Similarity NPD5221 Approved
0.6875 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6827 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6822 Remote Similarity NPD7115 Discovery
0.6818 Remote Similarity NPD6902 Approved
0.6804 Remote Similarity NPD5173 Approved
0.6782 Remote Similarity NPD6683 Phase 2
0.6774 Remote Similarity NPD6080 Approved
0.6774 Remote Similarity NPD4753 Phase 2
0.6774 Remote Similarity NPD6904 Approved
0.6774 Remote Similarity NPD6673 Approved
0.6771 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6742 Remote Similarity NPD4221 Approved
0.6742 Remote Similarity NPD4223 Phase 3
0.6735 Remote Similarity NPD5290 Discontinued
0.6729 Remote Similarity NPD6868 Approved
0.6709 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6706 Remote Similarity NPD8039 Approved
0.6706 Remote Similarity NPD5275 Approved
0.6706 Remote Similarity NPD4190 Phase 3
0.6705 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6705 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6703 Remote Similarity NPD6893 Approved
0.6703 Remote Similarity NPD1694 Approved
0.6703 Remote Similarity NPD5329 Approved
0.6701 Remote Similarity NPD4697 Phase 3
0.67 Remote Similarity NPD7632 Discontinued
0.6699 Remote Similarity NPD6686 Approved
0.6667 Remote Similarity NPD5208 Approved
0.6667 Remote Similarity NPD5362 Discontinued
0.6667 Remote Similarity NPD5286 Approved
0.6667 Remote Similarity NPD4696 Approved
0.6667 Remote Similarity NPD7154 Phase 3
0.6667 Remote Similarity NPD5285 Approved
0.6667 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6633 Remote Similarity NPD4755 Approved
0.6632 Remote Similarity NPD5284 Approved
0.6632 Remote Similarity NPD7087 Discontinued
0.6632 Remote Similarity NPD5281 Approved
0.663 Remote Similarity NPD4623 Approved
0.663 Remote Similarity NPD4519 Discontinued
0.6629 Remote Similarity NPD5369 Approved
0.6629 Remote Similarity NPD6898 Phase 1
0.6606 Remote Similarity NPD6335 Approved
0.6602 Remote Similarity NPD6412 Phase 2
0.66 Remote Similarity NPD5223 Approved
0.66 Remote Similarity NPD5344 Discontinued
0.6598 Remote Similarity NPD5210 Approved
0.6598 Remote Similarity NPD4629 Approved
0.6593 Remote Similarity NPD4197 Approved
0.6588 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6556 Remote Similarity NPD6435 Approved
0.6545 Remote Similarity NPD7100 Approved
0.6545 Remote Similarity NPD7101 Approved
0.6542 Remote Similarity NPD4632 Approved
0.6535 Remote Similarity NPD5224 Approved
0.6535 Remote Similarity NPD5211 Phase 2
0.6535 Remote Similarity NPD5226 Approved
0.6535 Remote Similarity NPD5225 Approved
0.6535 Remote Similarity NPD4633 Approved
0.6526 Remote Similarity NPD5207 Approved
0.6517 Remote Similarity NPD4819 Approved
0.6517 Remote Similarity NPD4821 Approved
0.6517 Remote Similarity NPD4822 Approved
0.6517 Remote Similarity NPD4820 Approved
0.6514 Remote Similarity NPD6317 Approved
0.6505 Remote Similarity NPD6008 Approved
0.65 Remote Similarity NPD4700 Approved
0.6495 Remote Similarity NPD5707 Approved
0.6495 Remote Similarity NPD6001 Approved
0.6484 Remote Similarity NPD4788 Approved
0.6484 Remote Similarity NPD5332 Approved
0.6484 Remote Similarity NPD5331 Approved
0.6477 Remote Similarity NPD4271 Approved
0.6477 Remote Similarity NPD4268 Approved
0.6477 Remote Similarity NPD3617 Approved
0.6476 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6471 Remote Similarity NPD5175 Approved
0.6471 Remote Similarity NPD5174 Approved
0.6458 Remote Similarity NPD6050 Approved
0.6458 Remote Similarity NPD5694 Approved
0.6458 Remote Similarity NPD5693 Phase 1
0.6455 Remote Similarity NPD6314 Approved
0.6455 Remote Similarity NPD6313 Approved
0.6452 Remote Similarity NPD4693 Phase 3

Structure

External Identifiers

PubChem CID   71725772
ChEMBL   CHEMBL2385627
ZINC  

Physicochemical Properties

Molecular Weight:  346.25
ALogP:  1.1714
MLogP:  3.55
XLogP:  5.686
# Rotatable Bonds:  9
Polar Surface Area:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  25

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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