Natural Product: NPC42630

Natural Product ID:  NPC42630
Common Name:   13-Epimanoyl Oxide
IUPAC Name:   (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
Synonyms:   13-Epimanoyl Oxide
Molecular Formula:   C20H34O
Standard InCHIKey:  IGGWKHQYMAJOHK-GRLGQGAKSA-N
Standard InCHI:  InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1
Canonical SMILES:  C=C[C@]1(C)CC[C@H]2[C@@](O1)(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
NPO33340 picea glehni Species Pinaceae Eukaryota Stem barks PMID[10869208]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 100 % 16789745
NPT80 Cell Line Raji Homo sapiens Activity = 70 % 25651042
NPT2 Others Unspecified Inhibition = 70.4 % 23819871
NPT2 Others Unspecified Inhibition = 35.9 % 11975486
NPT2 Others Unspecified Inhibition = 4.3 % 22037378

  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 NPC42630 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
0.9683 High Similarity NPC139785
0.8714 High Similarity NPC198473
0.8592 High Similarity NPC169994
0.8472 Intermediate Similarity NPC137587
0.8333 Intermediate Similarity NPC470750
0.8133 Intermediate Similarity NPC48673
0.8133 Intermediate Similarity NPC20096
0.8088 Intermediate Similarity NPC117607
0.8088 Intermediate Similarity NPC101307
0.8088 Intermediate Similarity NPC88454
0.8082 Intermediate Similarity NPC470751
0.806 Intermediate Similarity NPC64123
0.7971 Intermediate Similarity NPC2648
0.7857 Intermediate Similarity NPC210323
0.7722 Intermediate Similarity NPC477578
0.7714 Intermediate Similarity NPC94192
0.7612 Intermediate Similarity NPC41160
0.7606 Intermediate Similarity NPC476431
0.7536 Intermediate Similarity NPC474768
0.7468 Intermediate Similarity NPC470558
0.7467 Intermediate Similarity NPC470766
0.7432 Intermediate Similarity NPC162164
0.7424 Intermediate Similarity NPC189290
0.7424 Intermediate Similarity NPC474769
0.7403 Intermediate Similarity NPC476367
0.7403 Intermediate Similarity NPC72755
0.7375 Intermediate Similarity NPC15534
0.7375 Intermediate Similarity NPC470077
0.7368 Intermediate Similarity NPC474230
0.7361 Intermediate Similarity NPC9942
0.7349 Intermediate Similarity NPC59682
0.7342 Intermediate Similarity NPC155521
0.7324 Intermediate Similarity NPC474477
0.7297 Intermediate Similarity NPC182717
0.7262 Intermediate Similarity NPC474249
0.7262 Intermediate Similarity NPC261990
0.7237 Intermediate Similarity NPC104806
0.7237 Intermediate Similarity NPC474231
0.7237 Intermediate Similarity NPC470749
0.7222 Intermediate Similarity NPC476945
0.7215 Intermediate Similarity NPC70927
0.72 Intermediate Similarity NPC201048
0.72 Intermediate Similarity NPC476366
0.72 Intermediate Similarity NPC38426
0.7183 Intermediate Similarity NPC279434
0.7183 Intermediate Similarity NPC476406
0.7176 Intermediate Similarity NPC289361
0.7162 Intermediate Similarity NPC110799
0.7162 Intermediate Similarity NPC167706
0.7143 Intermediate Similarity NPC470758
0.7143 Intermediate Similarity NPC470711
0.7125 Intermediate Similarity NPC470049
0.7125 Intermediate Similarity NPC304285
0.7121 Intermediate Similarity NPC39068
0.7121 Intermediate Similarity NPC264779
0.7089 Intermediate Similarity NPC269791
0.7073 Intermediate Similarity NPC474013
0.7073 Intermediate Similarity NPC157257
0.7073 Intermediate Similarity NPC274448
0.7073 Intermediate Similarity NPC164424
0.7059 Intermediate Similarity NPC302280
0.7059 Intermediate Similarity NPC92885
0.7059 Intermediate Similarity NPC77796
0.7059 Intermediate Similarity NPC476226
0.7051 Intermediate Similarity NPC11908
0.7042 Intermediate Similarity NPC258595
0.7037 Intermediate Similarity NPC477978
0.7027 Intermediate Similarity NPC45296
0.7027 Intermediate Similarity NPC475728
0.7013 Intermediate Similarity NPC265588
0.7013 Intermediate Similarity NPC63958
0.7013 Intermediate Similarity NPC106432
0.7 Intermediate Similarity NPC476101
0.6974 Remote Similarity NPC71152
0.6974 Remote Similarity NPC22134
0.6974 Remote Similarity NPC100334
0.6974 Remote Similarity NPC477138
0.6974 Remote Similarity NPC243342
0.6974 Remote Similarity NPC91858
0.6974 Remote Similarity NPC476736
0.6962 Remote Similarity NPC233295
0.6933 Remote Similarity NPC301226
0.6933 Remote Similarity NPC111234
0.6932 Remote Similarity NPC217329
0.6923 Remote Similarity NPC84868
0.6923 Remote Similarity NPC91594
0.6923 Remote Similarity NPC472746
0.6923 Remote Similarity NPC471798
0.6923 Remote Similarity NPC475025
0.6914 Remote Similarity NPC471408
0.6914 Remote Similarity NPC296701
0.6914 Remote Similarity NPC218616
0.6905 Remote Similarity NPC149224
0.6905 Remote Similarity NPC476948
0.6905 Remote Similarity NPC166857
0.6905 Remote Similarity NPC476932
0.6901 Remote Similarity NPC101128
0.6901 Remote Similarity NPC68656
0.6897 Remote Similarity NPC27531
0.6883 Remote Similarity NPC3403
0.6883 Remote Similarity NPC103822
0.6883 Remote Similarity NPC291503
0.6883 Remote Similarity NPC34700
0.6883 Remote Similarity NPC32832
0.6883 Remote Similarity NPC138374
0.6883 Remote Similarity NPC185536
0.6883 Remote Similarity NPC144075
0.6875 Remote Similarity NPC469802
0.6875 Remote Similarity NPC206735
0.6875 Remote Similarity NPC233332
0.6875 Remote Similarity NPC474978
0.6867 Remote Similarity NPC137493
0.686 Remote Similarity NPC76286
0.686 Remote Similarity NPC295668
0.6857 Remote Similarity NPC79576
0.6857 Remote Similarity NPC194208
0.6857 Remote Similarity NPC282694
0.6849 Remote Similarity NPC185874
0.6849 Remote Similarity NPC253303
0.6849 Remote Similarity NPC139207
0.6849 Remote Similarity NPC197805
0.6849 Remote Similarity NPC269077
0.6842 Remote Similarity NPC211009
0.6842 Remote Similarity NPC471799
0.6835 Remote Similarity NPC472501
0.6835 Remote Similarity NPC472342
0.6835 Remote Similarity NPC148977
0.6835 Remote Similarity NPC285761
0.6835 Remote Similarity NPC301707
0.6829 Remote Similarity NPC473592
0.6829 Remote Similarity NPC52108
0.6829 Remote Similarity NPC474789
0.6829 Remote Similarity NPC476927
0.6829 Remote Similarity NPC134481
0.6829 Remote Similarity NPC82623
0.6824 Remote Similarity NPC106332
0.6824 Remote Similarity NPC93411
0.6824 Remote Similarity NPC473879
0.6824 Remote Similarity NPC471952
0.6818 Remote Similarity NPC144202
0.6818 Remote Similarity NPC201725
0.68 Remote Similarity NPC145498
0.6795 Remote Similarity NPC237460
0.6795 Remote Similarity NPC189883
0.6795 Remote Similarity NPC265328
0.6795 Remote Similarity NPC122418
0.6795 Remote Similarity NPC120098
0.6795 Remote Similarity NPC134330
0.6795 Remote Similarity NPC30590
0.6795 Remote Similarity NPC91573
0.6795 Remote Similarity NPC290598
0.6795 Remote Similarity NPC27765
0.6795 Remote Similarity NPC129165
0.679 Remote Similarity NPC116202
0.679 Remote Similarity NPC474683
0.679 Remote Similarity NPC474759
0.679 Remote Similarity NPC474752
0.679 Remote Similarity NPC474731
0.679 Remote Similarity NPC195334
0.679 Remote Similarity NPC290495
0.679 Remote Similarity NPC25554
0.679 Remote Similarity NPC476646
0.679 Remote Similarity NPC7505
0.679 Remote Similarity NPC142163
0.679 Remote Similarity NPC82986
0.679 Remote Similarity NPC249423
0.6786 Remote Similarity NPC286153
0.6786 Remote Similarity NPC323209
0.6782 Remote Similarity NPC177641
0.6765 Remote Similarity NPC135438
0.6757 Remote Similarity NPC276616
0.6757 Remote Similarity NPC244790
0.6757 Remote Similarity NPC32055
0.6757 Remote Similarity NPC245795
0.6753 Remote Similarity NPC471797
0.6753 Remote Similarity NPC62657
0.6753 Remote Similarity NPC472503
0.6753 Remote Similarity NPC49168
0.6753 Remote Similarity NPC5046
0.6753 Remote Similarity NPC25511
0.6753 Remote Similarity NPC192638
0.6753 Remote Similarity NPC308440
0.6753 Remote Similarity NPC196358
0.6753 Remote Similarity NPC145552
0.6753 Remote Similarity NPC254509
0.675 Remote Similarity NPC291379
0.675 Remote Similarity NPC47808
0.675 Remote Similarity NPC80530
0.675 Remote Similarity NPC263951
0.675 Remote Similarity NPC129501
0.675 Remote Similarity NPC305835
0.675 Remote Similarity NPC273410
0.6747 Remote Similarity NPC474047
0.6747 Remote Similarity NPC96055
0.6747 Remote Similarity NPC306951
0.6744 Remote Similarity NPC82876
0.6742 Remote Similarity NPC8774
0.6712 Remote Similarity NPC475897
0.6712 Remote Similarity NPC473929
0.6712 Remote Similarity NPC327815

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC42630 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
0.6753 Remote Similarity NPD4784 Approved
0.6753 Remote Similarity NPD4785 Approved
0.675 Remote Similarity NPD7645 Phase 2
0.6711 Remote Similarity NPD4243 Approved
0.6706 Remote Similarity NPD3573 Approved
0.6667 Remote Similarity NPD7525 Registered
0.6456 Remote Similarity NPD6942 Approved
0.6456 Remote Similarity NPD7339 Approved
0.6364 Remote Similarity NPD6051 Approved
0.629 Remote Similarity NPD367 Approved
0.625 Remote Similarity NPD4190 Phase 3
0.625 Remote Similarity NPD5275 Approved
0.6173 Remote Similarity NPD3701 Clinical (unspecified phase)
0.617 Remote Similarity NPD7638 Approved
0.6162 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6145 Remote Similarity NPD4195 Approved
0.6105 Remote Similarity NPD7639 Approved
0.6105 Remote Similarity NPD7640 Approved
0.6044 Remote Similarity NPD5693 Phase 1
0.6026 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6023 Remote Similarity NPD6098 Approved
0.593 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5926 Remote Similarity NPD6924 Approved
0.5926 Remote Similarity NPD6926 Approved
0.5914 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5914 Remote Similarity NPD7900 Approved
0.5914 Remote Similarity NPD7748 Approved
0.5909 Remote Similarity NPD1694 Approved
0.5909 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5897 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5897 Remote Similarity NPD5360 Phase 3
0.5875 Remote Similarity NPD7150 Approved
0.5875 Remote Similarity NPD7151 Approved
0.5875 Remote Similarity NPD7152 Approved
0.5873 Remote Similarity NPD1799 Clinical (unspecified phase)
0.587 Remote Similarity NPD8035 Phase 2
0.587 Remote Similarity NPD8034 Phase 2
0.587 Remote Similarity NPD6079 Approved
0.5862 Remote Similarity NPD6695 Phase 3
0.5854 Remote Similarity NPD8264 Approved
0.5851 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5843 Remote Similarity NPD7334 Approved
0.5843 Remote Similarity NPD4623 Approved
0.5843 Remote Similarity NPD7146 Approved
0.5843 Remote Similarity NPD3618 Phase 1
0.5843 Remote Similarity NPD6684 Approved
0.5843 Remote Similarity NPD5330 Approved
0.5843 Remote Similarity NPD7521 Approved
0.5843 Remote Similarity NPD4519 Discontinued
0.5843 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5843 Remote Similarity NPD6409 Approved
0.5824 Remote Similarity NPD6080 Approved
0.5824 Remote Similarity NPD6673 Approved
0.5824 Remote Similarity NPD5328 Approved
0.5824 Remote Similarity NPD6904 Approved
0.5821 Remote Similarity NPD9410 Clinical (unspecified phase)
0.5811 Remote Similarity NPD1145 Discontinued
0.5795 Remote Similarity NPD4786 Approved
0.5795 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5783 Remote Similarity NPD6933 Approved
0.5778 Remote Similarity NPD4751 Clinical (unspecified phase)
0.575 Remote Similarity NPD7144 Approved
0.575 Remote Similarity NPD4787 Phase 1
0.575 Remote Similarity NPD7143 Approved
0.5747 Remote Similarity NPD3667 Approved
0.5747 Remote Similarity NPD4223 Phase 3
0.5747 Remote Similarity NPD4221 Approved
0.5745 Remote Similarity NPD6001 Approved
0.573 Remote Similarity NPD5329 Approved
0.5729 Remote Similarity NPD7902 Approved
0.5714 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5737 Approved
0.5714 Remote Similarity NPD6672 Approved
0.5714 Remote Similarity NPD6903 Approved
0.5714 Remote Similarity NPD5208 Approved
0.5714 Remote Similarity NPD4159 Approved
0.5699 Remote Similarity NPD7515 Phase 2
0.5698 Remote Similarity NPD7509 Discontinued
0.5698 Remote Similarity NPD6931 Approved
0.5698 Remote Similarity NPD4748 Discontinued
0.5698 Remote Similarity NPD6930 Phase 2
0.5682 Remote Similarity NPD4788 Approved
0.567 Remote Similarity NPD4225 Approved
0.5657 Remote Similarity NPD7632 Discontinued
0.5647 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5638 Remote Similarity NPD4202 Approved
0.5638 Remote Similarity NPD6399 Phase 3
0.5625 Remote Similarity NPD6922 Approved
0.5625 Remote Similarity NPD6923 Approved
0.5618 Remote Similarity NPD3668 Phase 3
0.5618 Remote Similarity NPD4197 Approved
0.5604 Remote Similarity NPD7524 Approved
0.5604 Remote Similarity NPD7750 Discontinued

Structure

External Identifiers

PubChem CID   2721426
ChEMBL   CHEMBL496057
ZINC  

Physicochemical Properties

Molecular Weight:  290.26
ALogP:  2.743
MLogP:  3.55
XLogP:  7.007
# Rotatable Bonds:  6
Polar Surface Area:  9.23
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  21

Download Data

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Similar NPs/Drugs