Natural Product: NPC329782

Natural Product ID:  NPC329782
Common Name:   Tetrahydroplakinamine A
IUPAC Name:   (3R,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-1-(3-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
Synonyms:  
Molecular Formula:   C29H50N2
Standard InCHIKey:  DJOKKNIZCWEFCB-MBOFUOMESA-N
Standard InCHI:  InChI=1S/C29H50N2/c1-18(2)22-12-15-31-27(22)16-19(3)24-8-9-25-23-7-6-20-17-21(30)10-13-28(20,4)26(23)11-14-29(24,25)5/h7,18-22,24-27,31H,6,8-17,30H2,1-5H3/t19-,20+,21-,22?,24-,25+,26+,27?,28+,29-/m1/s1
Canonical SMILES:  N[C@@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC1NCCC1C(C)C)C)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
NPO32780 corticium sp. Species Corticiaceae Eukaryota PMID[12193035]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT76 Cell Line C6 Rattus norvegicus IC50 = 1.4 ug/ml PubChem BioAssay data set

  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 NPC329782 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
0.9868 High Similarity NPC472312
0.9737 High Similarity NPC118329
0.9737 High Similarity NPC152039
0.9103 High Similarity NPC12035
0.9079 High Similarity NPC7214
0.8987 High Similarity NPC474122
0.8734 High Similarity NPC211322
0.8571 High Similarity NPC476904
0.8554 High Similarity NPC24733
0.8553 High Similarity NPC21773
0.8537 High Similarity NPC171639
0.8193 Intermediate Similarity NPC283277
0.8077 Intermediate Similarity NPC265789
0.7778 Intermediate Similarity NPC125828
0.7765 Intermediate Similarity NPC215474
0.7683 Intermediate Similarity NPC259989
0.7683 Intermediate Similarity NPC174803
0.7532 Intermediate Similarity NPC469970
0.7528 Intermediate Similarity NPC43308
0.7471 Intermediate Similarity NPC21667
0.7426 Intermediate Similarity NPC472313
0.7423 Intermediate Similarity NPC58200
0.7403 Intermediate Similarity NPC53276
0.7353 Intermediate Similarity NPC474459
0.7303 Intermediate Similarity NPC147513
0.7283 Intermediate Similarity NPC84171
0.7282 Intermediate Similarity NPC474452
0.7273 Intermediate Similarity NPC472544
0.725 Intermediate Similarity NPC271640
0.7234 Intermediate Similarity NPC476754
0.7222 Intermediate Similarity NPC157479
0.7188 Intermediate Similarity NPC167419
0.7188 Intermediate Similarity NPC474164
0.7184 Intermediate Similarity NPC79238
0.7128 Intermediate Similarity NPC476752
0.7128 Intermediate Similarity NPC476753
0.7111 Intermediate Similarity NPC152684
0.703 Intermediate Similarity NPC195841
0.703 Intermediate Similarity NPC233256
0.6923 Remote Similarity NPC75810
0.6923 Remote Similarity NPC219621
0.69 Remote Similarity NPC176012
0.6893 Remote Similarity NPC159367
0.6883 Remote Similarity NPC21781
0.6869 Remote Similarity NPC135799
0.6863 Remote Similarity NPC230677
0.686 Remote Similarity NPC25110
0.6854 Remote Similarity NPC90150
0.6848 Remote Similarity NPC166458
0.68 Remote Similarity NPC118275
0.6768 Remote Similarity NPC140685
0.6768 Remote Similarity NPC91604
0.6739 Remote Similarity NPC182106
0.6739 Remote Similarity NPC311769
0.6735 Remote Similarity NPC476903
0.6699 Remote Similarity NPC86906
0.6667 Remote Similarity NPC85001
0.6667 Remote Similarity NPC56107
0.6667 Remote Similarity NPC147835
0.6667 Remote Similarity NPC95920
0.6667 Remote Similarity NPC257962
0.6667 Remote Similarity NPC253645
0.663 Remote Similarity NPC471867
0.6585 Remote Similarity NPC37792
0.6582 Remote Similarity NPC317778
0.6548 Remote Similarity NPC138409
0.6548 Remote Similarity NPC184919
0.6538 Remote Similarity NPC472830
0.6535 Remote Similarity NPC239768
0.6535 Remote Similarity NPC128698
0.6526 Remote Similarity NPC259252
0.6477 Remote Similarity NPC476308
0.6471 Remote Similarity NPC474582
0.6364 Remote Similarity NPC123194
0.6355 Remote Similarity NPC175585
0.6329 Remote Similarity NPC324944
0.6329 Remote Similarity NPC469769
0.6321 Remote Similarity NPC25340
0.6321 Remote Similarity NPC46981
0.6306 Remote Similarity NPC304646
0.6306 Remote Similarity NPC28280
0.63 Remote Similarity NPC311164
0.63 Remote Similarity NPC272732
0.6283 Remote Similarity NPC35037
0.6279 Remote Similarity NPC473442
0.6279 Remote Similarity NPC120167
0.6264 Remote Similarity NPC57599
0.6263 Remote Similarity NPC93027
0.625 Remote Similarity NPC471083
0.625 Remote Similarity NPC472827
0.625 Remote Similarity NPC152718
0.6226 Remote Similarity NPC474695
0.622 Remote Similarity NPC474086
0.622 Remote Similarity NPC145715
0.6214 Remote Similarity NPC275686
0.6207 Remote Similarity NPC476329
0.6203 Remote Similarity NPC474415
0.6203 Remote Similarity NPC173815
0.6203 Remote Similarity NPC470370
0.6203 Remote Similarity NPC475696
0.6203 Remote Similarity NPC474528
0.6203 Remote Similarity NPC470369
0.619 Remote Similarity NPC241879
0.619 Remote Similarity NPC98765
0.619 Remote Similarity NPC474583
0.6173 Remote Similarity NPC311809
0.6163 Remote Similarity NPC124384
0.6163 Remote Similarity NPC245223
0.6145 Remote Similarity NPC473959
0.6132 Remote Similarity NPC212874
0.6122 Remote Similarity NPC323156
0.6122 Remote Similarity NPC249312
0.6095 Remote Similarity NPC50815
0.6095 Remote Similarity NPC226509
0.6076 Remote Similarity NPC318036
0.6049 Remote Similarity NPC474455
0.6049 Remote Similarity NPC475716
0.6049 Remote Similarity NPC474454
0.6049 Remote Similarity NPC474420
0.6038 Remote Similarity NPC90538
0.6036 Remote Similarity NPC56796
0.6036 Remote Similarity NPC124358
0.6023 Remote Similarity NPC110615
0.6019 Remote Similarity NPC244982
0.6019 Remote Similarity NPC184033
0.6019 Remote Similarity NPC140300
0.6019 Remote Similarity NPC476756
0.6 Remote Similarity NPC34193
0.6 Remote Similarity NPC474457
0.6 Remote Similarity NPC22765
0.6 Remote Similarity NPC474001
0.6 Remote Similarity NPC17518
0.5983 Remote Similarity NPC478138
0.5981 Remote Similarity NPC119329
0.5981 Remote Similarity NPC469958
0.5949 Remote Similarity NPC469770
0.5943 Remote Similarity NPC247060
0.5938 Remote Similarity NPC57163
0.5938 Remote Similarity NPC116881
0.593 Remote Similarity NPC176107
0.5926 Remote Similarity NPC55462
0.5926 Remote Similarity NPC231129
0.5922 Remote Similarity NPC289140
0.5921 Remote Similarity NPC200129
0.5918 Remote Similarity NPC21035
0.5909 Remote Similarity NPC472543
0.5897 Remote Similarity NPC472828
0.5897 Remote Similarity NPC127944
0.5895 Remote Similarity NPC471868
0.5882 Remote Similarity NPC243985
0.5882 Remote Similarity NPC280710
0.5862 Remote Similarity NPC20610
0.5856 Remote Similarity NPC72753
0.5856 Remote Similarity NPC63511
0.5854 Remote Similarity NPC82919
0.5854 Remote Similarity NPC28755
0.5854 Remote Similarity NPC152211
0.5825 Remote Similarity NPC470382
0.5825 Remote Similarity NPC119225
0.5825 Remote Similarity NPC25033
0.5825 Remote Similarity NPC476261
0.5825 Remote Similarity NPC471635
0.5818 Remote Similarity NPC24596
0.5814 Remote Similarity NPC92327
0.5814 Remote Similarity NPC474456
0.5804 Remote Similarity NPC66862
0.5795 Remote Similarity NPC182815
0.5795 Remote Similarity NPC472831
0.5785 Remote Similarity NPC317654
0.5785 Remote Similarity NPC96010
0.5765 Remote Similarity NPC476559
0.575 Remote Similarity NPC470893
0.575 Remote Similarity NPC296686
0.5747 Remote Similarity NPC476135
0.5739 Remote Similarity NPC246904
0.5738 Remote Similarity NPC478136
0.573 Remote Similarity NPC159577
0.573 Remote Similarity NPC282593
0.573 Remote Similarity NPC35734
0.573 Remote Similarity NPC475728
0.5714 Remote Similarity NPC472359
0.5714 Remote Similarity NPC240650
0.5702 Remote Similarity NPC237286
0.569 Remote Similarity NPC473573
0.567 Remote Similarity NPC161344
0.5667 Remote Similarity NPC470078
0.5667 Remote Similarity NPC115023
0.5658 Remote Similarity NPC124851
0.5647 Remote Similarity NPC477740
0.5636 Remote Similarity NPC185929
0.5635 Remote Similarity NPC126458
0.5632 Remote Similarity NPC176171
0.5614 Remote Similarity NPC80834
0.5614 Remote Similarity NPC469968
0.5604 Remote Similarity NPC474228
0.5604 Remote Similarity NPC251705
0.5604 Remote Similarity NPC303613
0.56 Remote Similarity NPC86683
0.56 Remote Similarity NPC49088
0.56 Remote Similarity NPC15249

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC329782 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
0.7625 Intermediate Similarity NPD5365 Phase 2
0.6481 Remote Similarity NPD7337 Clinical (unspecified phase)
0.6481 Remote Similarity NPD7336 Phase 2
0.6481 Remote Similarity NPD7335 Phase 2
0.6471 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6471 Remote Similarity NPD6939 Phase 2
0.6078 Remote Similarity NPD1738 Approved
0.604 Remote Similarity NPD5771 Approved
0.5974 Remote Similarity NPD3721 Approved
0.5974 Remote Similarity NPD3722 Approved
0.5882 Remote Similarity NPD3982 Approved
0.5882 Remote Similarity NPD3980 Approved
0.5882 Remote Similarity NPD5769 Clinical (unspecified phase)
0.5875 Remote Similarity NPD625 Approved
0.5875 Remote Similarity NPD626 Phase 3
0.5875 Remote Similarity NPD627 Approved
0.5875 Remote Similarity NPD628 Phase 3
0.5842 Remote Similarity NPD4543 Discontinued
0.5758 Remote Similarity NPD4146 Approved
0.5758 Remote Similarity NPD4145 Approved
0.5743 Remote Similarity NPD5915 Approved
0.5728 Remote Similarity NPD2878 Approved
0.5714 Remote Similarity NPD4834 Discontinued
0.5667 Remote Similarity NPD4243 Approved
0.5644 Remote Similarity NPD771 Phase 3
0.5619 Remote Similarity NPD5963 Phase 2
0.5619 Remote Similarity NPD5964 Phase 2
0.5607 Remote Similarity NPD1946 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   12049603
ChEMBL   CHEMBL484041
ZINC  

Physicochemical Properties

Molecular Weight:  426.40
ALogP:  0.2443
MLogP:  4.43
XLogP:  8.901
# Rotatable Bonds:  10
Polar Surface Area:  38.05
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  31

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs