Natural Product: NPC102197

Natural Product ID:  NPC102197
Common Name:   Abiesadine E
IUPAC Name:   (1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
Synonyms:   Abiesadine E
Molecular Formula:   C20H28O3
Standard InCHIKey:  ZEFZXYIOMPBINF-JQERWDHBSA-N
Standard InCHI:  InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6,10,12,15,17H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,17+,19+,20+/m0/s1
Canonical SMILES:  O=C1C[C@@H]2[C@]([C@@H]3C1=CC(=CC3)C(C)C)(C)CCC[C@@]2(C)C(=O)O
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
NPO2882 Abies georgei Species Pinaceae Eukaryota Aerial parts Zhongdian city, Yunnan Province of China PMID[20022253]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 25 ug/ml 19216517
NPT113 Cell Line RAW264.7 Mus musculus IC50 > 100 ug/ml 15387645
NPT2 Others Unspecified IC50 > 100 ug/ml 27018907
NPT114 Cell Line LoVo Homo sapiens IC50 > 25 ug/ml 19715320

  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 NPC102197 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 NPC238991
0.9615 High Similarity NPC302661
0.9221 High Similarity NPC165711
0.9036 High Similarity NPC476409
0.9 High Similarity NPC278459
0.8875 High Similarity NPC26139
0.8765 High Similarity NPC471898
0.8734 High Similarity NPC97377
0.8721 High Similarity NPC476369
0.8721 High Similarity NPC476437
0.8625 High Similarity NPC189485
0.8625 High Similarity NPC74410
0.8621 High Similarity NPC230064
0.8608 High Similarity NPC309399
0.8608 High Similarity NPC180886
0.859 High Similarity NPC103958
0.859 High Similarity NPC161923
0.859 High Similarity NPC3753
0.859 High Similarity NPC183503
0.859 High Similarity NPC237591
0.859 High Similarity NPC283908
0.8571 High Similarity NPC29447
0.8571 High Similarity NPC474537
0.8554 High Similarity NPC70834
0.8554 High Similarity NPC105803
0.8537 High Similarity NPC142244
0.8537 High Similarity NPC90055
0.8537 High Similarity NPC121984
0.85 High Similarity NPC472300
0.8488 Intermediate Similarity NPC72397
0.8481 Intermediate Similarity NPC279666
0.8481 Intermediate Similarity NPC476844
0.8481 Intermediate Similarity NPC192540
0.8471 Intermediate Similarity NPC6247
0.8452 Intermediate Similarity NPC96095
0.8434 Intermediate Similarity NPC320514
0.8415 Intermediate Similarity NPC476809
0.8395 Intermediate Similarity NPC59436
0.8395 Intermediate Similarity NPC198240
0.8375 Intermediate Similarity NPC69143
0.8354 Intermediate Similarity NPC241854
0.8354 Intermediate Similarity NPC476046
0.8354 Intermediate Similarity NPC251970
0.8354 Intermediate Similarity NPC301065
0.8353 Intermediate Similarity NPC142649
0.8353 Intermediate Similarity NPC474680
0.8333 Intermediate Similarity NPC49019
0.8333 Intermediate Similarity NPC83569
0.8333 Intermediate Similarity NPC69279
0.8315 Intermediate Similarity NPC131840
0.8313 Intermediate Similarity NPC274050
0.8313 Intermediate Similarity NPC162632
0.8313 Intermediate Similarity NPC147066
0.8313 Intermediate Similarity NPC267691
0.8313 Intermediate Similarity NPC225515
0.8313 Intermediate Similarity NPC221647
0.8313 Intermediate Similarity NPC263272
0.8313 Intermediate Similarity NPC477372
0.8293 Intermediate Similarity NPC231431
0.8293 Intermediate Similarity NPC192329
0.8276 Intermediate Similarity NPC48107
0.8272 Intermediate Similarity NPC107039
0.8272 Intermediate Similarity NPC471899
0.8272 Intermediate Similarity NPC471897
0.8272 Intermediate Similarity NPC61952
0.825 Intermediate Similarity NPC476795
0.8235 Intermediate Similarity NPC476412
0.8228 Intermediate Similarity NPC177826
0.8214 Intermediate Similarity NPC69101
0.8214 Intermediate Similarity NPC251779
0.8202 Intermediate Similarity NPC204341
0.8193 Intermediate Similarity NPC108955
0.8193 Intermediate Similarity NPC37038
0.8193 Intermediate Similarity NPC2482
0.8182 Intermediate Similarity NPC262043
0.8182 Intermediate Similarity NPC184663
0.8182 Intermediate Similarity NPC112454
0.8182 Intermediate Similarity NPC477973
0.8182 Intermediate Similarity NPC469546
0.8171 Intermediate Similarity NPC110094
0.8171 Intermediate Similarity NPC260385
0.8171 Intermediate Similarity NPC280654
0.8171 Intermediate Similarity NPC62336
0.8161 Intermediate Similarity NPC136948
0.8148 Intermediate Similarity NPC89294
0.814 Intermediate Similarity NPC123319
0.814 Intermediate Similarity NPC94531
0.814 Intermediate Similarity NPC311702
0.814 Intermediate Similarity NPC473038
0.8125 Intermediate Similarity NPC213223
0.8111 Intermediate Similarity NPC476416
0.8111 Intermediate Similarity NPC263780
0.8101 Intermediate Similarity NPC160817
0.8095 Intermediate Similarity NPC189237
0.8095 Intermediate Similarity NPC473217
0.8095 Intermediate Similarity NPC201912
0.8095 Intermediate Similarity NPC38350
0.8095 Intermediate Similarity NPC55869
0.8072 Intermediate Similarity NPC474113
0.8072 Intermediate Similarity NPC199595
0.8072 Intermediate Similarity NPC477371
0.8072 Intermediate Similarity NPC27817
0.8072 Intermediate Similarity NPC16394
0.8049 Intermediate Similarity NPC212661
0.8049 Intermediate Similarity NPC471035
0.8043 Intermediate Similarity NPC269492
0.8023 Intermediate Similarity NPC248758
0.8022 Intermediate Similarity NPC476415
0.8 Intermediate Similarity NPC472813
0.8 Intermediate Similarity NPC260956
0.8 Intermediate Similarity NPC470036
0.8 Intermediate Similarity NPC35656
0.8 Intermediate Similarity NPC193347
0.8 Intermediate Similarity NPC174167
0.8 Intermediate Similarity NPC473986
0.8 Intermediate Similarity NPC103486
0.8 Intermediate Similarity NPC474018
0.7978 Intermediate Similarity NPC118011
0.7978 Intermediate Similarity NPC36668
0.7976 Intermediate Similarity NPC469637
0.7976 Intermediate Similarity NPC472478
0.7976 Intermediate Similarity NPC104545
0.7955 Intermediate Similarity NPC477228
0.7955 Intermediate Similarity NPC30421
0.7952 Intermediate Similarity NPC179028
0.7952 Intermediate Similarity NPC471409
0.7952 Intermediate Similarity NPC321514
0.7952 Intermediate Similarity NPC275494
0.7935 Intermediate Similarity NPC171395
0.7935 Intermediate Similarity NPC139459
0.7931 Intermediate Similarity NPC11711
0.7931 Intermediate Similarity NPC6185
0.7931 Intermediate Similarity NPC469948
0.7931 Intermediate Similarity NPC476426
0.7931 Intermediate Similarity NPC241512
0.7927 Intermediate Similarity NPC110725
0.7927 Intermediate Similarity NPC470525
0.7927 Intermediate Similarity NPC263582
0.7927 Intermediate Similarity NPC899
0.7907 Intermediate Similarity NPC168188
0.7907 Intermediate Similarity NPC97913
0.7907 Intermediate Similarity NPC53733
0.7907 Intermediate Similarity NPC312480
0.7907 Intermediate Similarity NPC470015
0.7901 Intermediate Similarity NPC166797
0.7882 Intermediate Similarity NPC472684
0.7882 Intermediate Similarity NPC44963
0.7882 Intermediate Similarity NPC474955
0.7882 Intermediate Similarity NPC116797
0.7882 Intermediate Similarity NPC40228
0.7875 Intermediate Similarity NPC21944
0.7875 Intermediate Similarity NPC133253
0.7865 Intermediate Similarity NPC158778
0.7857 Intermediate Similarity NPC170394
0.7857 Intermediate Similarity NPC476177
0.7849 Intermediate Similarity NPC473164
0.7849 Intermediate Similarity NPC456
0.7849 Intermediate Similarity NPC472941
0.7841 Intermediate Similarity NPC327115
0.7841 Intermediate Similarity NPC158393
0.7841 Intermediate Similarity NPC472869
0.7841 Intermediate Similarity NPC229717
0.7831 Intermediate Similarity NPC257666
0.7831 Intermediate Similarity NPC266193
0.7826 Intermediate Similarity NPC56525
0.7816 Intermediate Similarity NPC19849
0.7816 Intermediate Similarity NPC58841
0.7816 Intermediate Similarity NPC472865
0.7816 Intermediate Similarity NPC87552
0.7816 Intermediate Similarity NPC251170
0.7816 Intermediate Similarity NPC329043
0.7816 Intermediate Similarity NPC144258
0.7816 Intermediate Similarity NPC214043
0.7816 Intermediate Similarity NPC161423
0.7816 Intermediate Similarity NPC227064
0.7816 Intermediate Similarity NPC472864
0.7816 Intermediate Similarity NPC209882
0.7816 Intermediate Similarity NPC237712
0.7816 Intermediate Similarity NPC164577
0.7816 Intermediate Similarity NPC321187
0.7816 Intermediate Similarity NPC85774
0.7816 Intermediate Similarity NPC156981
0.7805 Intermediate Similarity NPC201027
0.7805 Intermediate Similarity NPC476346
0.7802 Intermediate Similarity NPC233455
0.7802 Intermediate Similarity NPC145067
0.7802 Intermediate Similarity NPC4036
0.7802 Intermediate Similarity NPC65120
0.7802 Intermediate Similarity NPC158030
0.7791 Intermediate Similarity NPC100297
0.7791 Intermediate Similarity NPC133391
0.7791 Intermediate Similarity NPC469806
0.7791 Intermediate Similarity NPC472239
0.7791 Intermediate Similarity NPC469799
0.7791 Intermediate Similarity NPC472867
0.7789 Intermediate Similarity NPC287833
0.7778 Intermediate Similarity NPC180015
0.7778 Intermediate Similarity NPC472973
0.7778 Intermediate Similarity NPC56747
0.7778 Intermediate Similarity NPC161751

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC102197 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
0.8415 Intermediate Similarity NPD4695 Discontinued
0.8182 Intermediate Similarity NPD7285 Clinical (unspecified phase)
0.8043 Intermediate Similarity NPD7614 Phase 1
0.8 Intermediate Similarity NPD5281 Approved
0.8 Intermediate Similarity NPD4221 Approved
0.8 Intermediate Similarity NPD4223 Phase 3
0.8 Intermediate Similarity NPD5284 Approved
0.7955 Intermediate Similarity NPD3573 Approved
0.7841 Intermediate Similarity NPD5280 Approved
0.7841 Intermediate Similarity NPD4694 Approved
0.7841 Intermediate Similarity NPD5279 Phase 3
0.7816 Intermediate Similarity NPD4197 Approved
0.7816 Intermediate Similarity NPD3665 Phase 1
0.7816 Intermediate Similarity NPD3666 Approved
0.7816 Intermediate Similarity NPD3133 Approved
0.7802 Intermediate Similarity NPD7515 Phase 2
0.7738 Intermediate Similarity NPD3617 Approved
0.7727 Intermediate Similarity NPD5329 Approved
0.7684 Intermediate Similarity NPD5696 Approved
0.7683 Intermediate Similarity NPD4058 Approved
0.764 Intermediate Similarity NPD4689 Approved
0.764 Intermediate Similarity NPD4690 Approved
0.764 Intermediate Similarity NPD7334 Approved
0.764 Intermediate Similarity NPD5205 Approved
0.764 Intermediate Similarity NPD5690 Phase 2
0.764 Intermediate Similarity NPD3618 Phase 1
0.764 Intermediate Similarity NPD4693 Phase 3
0.764 Intermediate Similarity NPD4623 Approved
0.764 Intermediate Similarity NPD6409 Approved
0.764 Intermediate Similarity NPD4688 Approved
0.764 Intermediate Similarity NPD4138 Approved
0.764 Intermediate Similarity NPD4519 Discontinued
0.764 Intermediate Similarity NPD5330 Approved
0.764 Intermediate Similarity NPD7146 Approved
0.764 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.764 Intermediate Similarity NPD6684 Approved
0.764 Intermediate Similarity NPD7521 Approved
0.7634 Intermediate Similarity NPD7748 Approved
0.7609 Intermediate Similarity NPD6079 Approved
0.7586 Intermediate Similarity NPD3667 Approved
0.7582 Intermediate Similarity NPD5328 Approved
0.7553 Intermediate Similarity NPD4629 Approved
0.7553 Intermediate Similarity NPD5210 Approved
0.7531 Intermediate Similarity NPD4691 Approved
0.75 Intermediate Similarity NPD4096 Approved
0.75 Intermediate Similarity NPD5692 Phase 3
0.75 Intermediate Similarity NPD5207 Approved
0.7474 Intermediate Similarity NPD7732 Phase 3
0.7473 Intermediate Similarity NPD5208 Approved
0.7473 Intermediate Similarity NPD5737 Approved
0.7473 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7473 Intermediate Similarity NPD6672 Approved
0.7473 Intermediate Similarity NPD6903 Approved
0.7442 Intermediate Similarity NPD4195 Approved
0.7439 Intermediate Similarity NPD5276 Approved
0.7419 Intermediate Similarity NPD6050 Approved
0.7419 Intermediate Similarity NPD5694 Approved
0.7416 Intermediate Similarity NPD4786 Approved
0.7407 Intermediate Similarity NPD4137 Phase 3
0.7396 Intermediate Similarity NPD6084 Phase 2
0.7396 Intermediate Similarity NPD6083 Phase 2
0.7396 Intermediate Similarity NPD7902 Approved
0.7391 Intermediate Similarity NPD6673 Approved
0.7391 Intermediate Similarity NPD6904 Approved
0.7391 Intermediate Similarity NPD4753 Phase 2
0.7391 Intermediate Similarity NPD6080 Approved
0.7386 Intermediate Similarity NPD4752 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD5695 Phase 3
0.734 Intermediate Similarity NPD6399 Phase 3
0.7317 Intermediate Similarity NPD4747 Approved
0.7292 Intermediate Similarity NPD5222 Approved
0.7292 Intermediate Similarity NPD5221 Approved
0.7292 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD4518 Approved
0.7262 Intermediate Similarity NPD5733 Approved
0.7262 Intermediate Similarity NPD4687 Approved
0.7253 Intermediate Similarity NPD6098 Approved
0.725 Intermediate Similarity NPD7331 Phase 2
0.7245 Intermediate Similarity NPD6404 Discontinued
0.7234 Intermediate Similarity NPD5693 Phase 1
0.7234 Intermediate Similarity NPD6411 Approved
0.7216 Intermediate Similarity NPD5173 Approved
0.7158 Intermediate Similarity NPD4202 Approved
0.7158 Intermediate Similarity NPD5133 Approved
0.7157 Intermediate Similarity NPD5697 Approved
0.7125 Intermediate Similarity NPD7341 Phase 2
0.7113 Intermediate Similarity NPD4697 Phase 3
0.71 Intermediate Similarity NPD5091 Approved
0.7087 Intermediate Similarity NPD6899 Approved
0.7087 Intermediate Similarity NPD6011 Approved
0.7087 Intermediate Similarity NPD6881 Approved
0.7083 Intermediate Similarity NPD7900 Approved
0.7083 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD6001 Approved
0.7071 Intermediate Similarity NPD5286 Approved
0.7071 Intermediate Similarity NPD4696 Approved
0.7071 Intermediate Similarity NPD5285 Approved
0.7059 Intermediate Similarity NPD7128 Approved
0.7059 Intermediate Similarity NPD6675 Approved
0.7059 Intermediate Similarity NPD6402 Approved
0.7059 Intermediate Similarity NPD5739 Approved
0.7041 Intermediate Similarity NPD4755 Approved
0.7033 Intermediate Similarity NPD3668 Phase 3
0.7021 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD6101 Approved
0.7019 Intermediate Similarity NPD6012 Approved
0.7019 Intermediate Similarity NPD6013 Approved
0.7019 Intermediate Similarity NPD6014 Approved
0.701 Intermediate Similarity NPD5654 Approved
0.701 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5223 Approved
0.699 Remote Similarity NPD5701 Approved
0.6952 Remote Similarity NPD7290 Approved
0.6952 Remote Similarity NPD6883 Approved
0.6952 Remote Similarity NPD7102 Approved
0.6931 Remote Similarity NPD5226 Approved
0.6931 Remote Similarity NPD4633 Approved
0.6931 Remote Similarity NPD5211 Phase 2
0.6931 Remote Similarity NPD5224 Approved
0.6931 Remote Similarity NPD5225 Approved
0.6923 Remote Similarity NPD4788 Approved
0.6923 Remote Similarity NPD7320 Approved
0.69 Remote Similarity NPD4700 Approved
0.6889 Remote Similarity NPD4139 Approved
0.6889 Remote Similarity NPD4692 Approved
0.6887 Remote Similarity NPD6869 Approved
0.6887 Remote Similarity NPD6649 Approved
0.6887 Remote Similarity NPD6650 Approved
0.6887 Remote Similarity NPD8130 Phase 1
0.6887 Remote Similarity NPD6847 Approved
0.6887 Remote Similarity NPD6617 Approved
0.6869 Remote Similarity NPD5959 Approved
0.6867 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6863 Remote Similarity NPD5175 Approved
0.6863 Remote Similarity NPD5174 Approved
0.6857 Remote Similarity NPD6373 Approved
0.6857 Remote Similarity NPD6372 Approved
0.6829 Remote Similarity NPD4224 Phase 2
0.6827 Remote Similarity NPD6614 Approved
0.6824 Remote Similarity NPD6081 Approved
0.6822 Remote Similarity NPD8297 Approved
0.6822 Remote Similarity NPD6882 Approved
0.6796 Remote Similarity NPD5141 Approved
0.6774 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6774 Remote Similarity NPD1694 Approved
0.6759 Remote Similarity NPD4632 Approved
0.6739 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6735 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6729 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6699 Remote Similarity NPD4754 Approved
0.6636 Remote Similarity NPD6868 Approved
0.6636 Remote Similarity NPD6274 Approved
0.6634 Remote Similarity NPD7638 Approved
0.6633 Remote Similarity NPD5779 Approved
0.6633 Remote Similarity NPD5778 Approved
0.6629 Remote Similarity NPD4756 Discovery
0.6628 Remote Similarity NPD4243 Approved
0.6604 Remote Similarity NPD5168 Approved
0.6604 Remote Similarity NPD4730 Approved
0.6604 Remote Similarity NPD4729 Approved
0.6604 Remote Similarity NPD6686 Approved
0.6604 Remote Similarity NPD5128 Approved
0.6596 Remote Similarity NPD1696 Phase 3
0.6593 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6591 Remote Similarity NPD8039 Approved
0.6577 Remote Similarity NPD6009 Approved
0.6577 Remote Similarity NPD6317 Approved
0.6571 Remote Similarity NPD4767 Approved
0.6571 Remote Similarity NPD6008 Approved
0.6571 Remote Similarity NPD4768 Approved
0.6569 Remote Similarity NPD7639 Approved
0.6569 Remote Similarity NPD2066 Phase 3
0.6569 Remote Similarity NPD7640 Approved
0.6543 Remote Similarity NPD4192 Approved
0.6543 Remote Similarity NPD4191 Approved
0.6543 Remote Similarity NPD4193 Approved
0.6543 Remote Similarity NPD4194 Approved
0.6538 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6538 Remote Similarity NPD1929 Approved
0.6538 Remote Similarity NPD6052 Approved
0.6538 Remote Similarity NPD1930 Approved
0.6522 Remote Similarity NPD8028 Phase 2
0.6518 Remote Similarity NPD6335 Approved
0.6518 Remote Similarity NPD6314 Approved
0.6518 Remote Similarity NPD6313 Approved
0.6517 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6509 Remote Similarity NPD6412 Phase 2
0.6481 Remote Similarity NPD5169 Approved
0.6481 Remote Similarity NPD5250 Approved
0.6481 Remote Similarity NPD5248 Approved
0.6481 Remote Similarity NPD5135 Approved
0.6481 Remote Similarity NPD5251 Approved
0.6481 Remote Similarity NPD5249 Phase 3
0.6481 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6481 Remote Similarity NPD4634 Approved
0.6481 Remote Similarity NPD5247 Approved
0.6477 Remote Similarity NPD6924 Approved
0.6477 Remote Similarity NPD4785 Approved
0.6477 Remote Similarity NPD4784 Approved
0.6477 Remote Similarity NPD6926 Approved

Structure

External Identifiers

PubChem CID   46230021
ChEMBL   CHEMBL590549
ZINC  

Physicochemical Properties

Molecular Weight:  316.20
ALogP:  0.8303
MLogP:  3.33
XLogP:  4.351
# Rotatable Bonds:  7
Polar Surface Area:  54.37
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  23

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