Natural Product: NPC476904

Natural Product ID:  NPC476904
Common Name:   n.a.
IUPAC Name:   (3R,5S,9R,10S,13R,14R,17R)-17-[(Z,2R)-5-[2-(dimethylamino)ethyl]-6-methylhept-4-en-2-yl]-N,N,10,13-tetramethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
Synonyms:  
Molecular Formula:   C33H58N2
Standard InCHIKey:  VQBIJDHIARRIMK-MORKRLSZSA-N
Standard InCHI:  InChI=1S/C33H58N2/c1-23(2)25(18-21-34(6)7)11-10-24(3)29-14-15-30-28-13-12-26-22-27(35(8)9)16-19-32(26,4)31(28)17-20-33(29,30)5/h11,13,23-24,26-27,29-31H,10,12,14-22H2,1-9H3/b25-11-/t24-,26+,27-,29-,30+,31+,32+,33-/m1/s1
Canonical SMILES:  CN(CC/C(=C/C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2)N(C)C)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 New Britain, Papua New Guinea PMID[24195491]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT115 Organism Mycobacterium tuberculosis H37Ra Mycobacterium tuberculosis H37Ra MIC = 3.6 ug/ml 24195491

  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 NPC476904 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
0.9706 High Similarity NPC21773
0.9167 High Similarity NPC7214
0.9143 High Similarity NPC265789
0.8767 High Similarity NPC125828
0.859 High Similarity NPC171639
0.8571 High Similarity NPC152039
0.8571 High Similarity NPC118329
0.8571 High Similarity NPC329782
0.8553 High Similarity NPC211322
0.8462 Intermediate Similarity NPC472312
0.8462 Intermediate Similarity NPC215474
0.8442 Intermediate Similarity NPC12035
0.8101 Intermediate Similarity NPC474122
0.7927 Intermediate Similarity NPC152684
0.7927 Intermediate Similarity NPC147513
0.7927 Intermediate Similarity NPC24733
0.7831 Intermediate Similarity NPC157479
0.7826 Intermediate Similarity NPC21781
0.7778 Intermediate Similarity NPC283277
0.7711 Intermediate Similarity NPC75810
0.764 Intermediate Similarity NPC476903
0.7619 Intermediate Similarity NPC166458
0.7606 Intermediate Similarity NPC219621
0.75 Intermediate Similarity NPC182106
0.75 Intermediate Similarity NPC311769
0.7439 Intermediate Similarity NPC257962
0.7439 Intermediate Similarity NPC90150
0.7397 Intermediate Similarity NPC53276
0.7297 Intermediate Similarity NPC469970
0.7283 Intermediate Similarity NPC140685
0.7262 Intermediate Similarity NPC21667
0.7246 Intermediate Similarity NPC123194
0.7241 Intermediate Similarity NPC259252
0.7222 Intermediate Similarity NPC317778
0.72 Intermediate Similarity NPC37792
0.7183 Intermediate Similarity NPC472830
0.7143 Intermediate Similarity NPC138409
0.7143 Intermediate Similarity NPC184919
0.7128 Intermediate Similarity NPC474582
0.7126 Intermediate Similarity NPC43308
0.7053 Intermediate Similarity NPC58200
0.7037 Intermediate Similarity NPC476308
0.7013 Intermediate Similarity NPC271640
0.6957 Remote Similarity NPC272732
0.6957 Remote Similarity NPC311164
0.6944 Remote Similarity NPC324944
0.6944 Remote Similarity NPC469769
0.6923 Remote Similarity NPC245223
0.6923 Remote Similarity NPC93027
0.6923 Remote Similarity NPC124384
0.6889 Remote Similarity NPC84171
0.6875 Remote Similarity NPC152718
0.6875 Remote Similarity NPC471083
0.6849 Remote Similarity NPC472827
0.6848 Remote Similarity NPC476754
0.6842 Remote Similarity NPC275686
0.6835 Remote Similarity NPC120167
0.6835 Remote Similarity NPC473442
0.6829 Remote Similarity NPC174803
0.6829 Remote Similarity NPC259989
0.6809 Remote Similarity NPC167419
0.6806 Remote Similarity NPC474415
0.6806 Remote Similarity NPC173815
0.6806 Remote Similarity NPC470370
0.6806 Remote Similarity NPC474528
0.6806 Remote Similarity NPC470369
0.6806 Remote Similarity NPC475696
0.6804 Remote Similarity NPC241879
0.68 Remote Similarity NPC145715
0.68 Remote Similarity NPC474086
0.6768 Remote Similarity NPC25340
0.6757 Remote Similarity NPC311809
0.675 Remote Similarity NPC476329
0.6739 Remote Similarity NPC476752
0.6739 Remote Similarity NPC476753
0.6737 Remote Similarity NPC91604
0.6711 Remote Similarity NPC473959
0.6701 Remote Similarity NPC50815
0.6701 Remote Similarity NPC226509
0.67 Remote Similarity NPC159367
0.6667 Remote Similarity NPC318036
0.6667 Remote Similarity NPC474695
0.6667 Remote Similarity NPC135799
0.6667 Remote Similarity NPC86906
0.6633 Remote Similarity NPC90538
0.6632 Remote Similarity NPC140300
0.6632 Remote Similarity NPC474164
0.6632 Remote Similarity NPC184033
0.6622 Remote Similarity NPC474454
0.6622 Remote Similarity NPC474420
0.6622 Remote Similarity NPC474455
0.6622 Remote Similarity NPC475716
0.6622 Remote Similarity NPC82919
0.6618 Remote Similarity NPC17518
0.6618 Remote Similarity NPC22765
0.6598 Remote Similarity NPC118275
0.6593 Remote Similarity NPC249312
0.6579 Remote Similarity NPC472544
0.6575 Remote Similarity NPC474457
0.6566 Remote Similarity NPC469958
0.6531 Remote Similarity NPC247060
0.6528 Remote Similarity NPC469770
0.6505 Remote Similarity NPC474459
0.65 Remote Similarity NPC55462
0.65 Remote Similarity NPC230677
0.6494 Remote Similarity NPC476559
0.6486 Remote Similarity NPC231129
0.6479 Remote Similarity NPC127944
0.6479 Remote Similarity NPC472828
0.6465 Remote Similarity NPC474583
0.6456 Remote Similarity NPC176107
0.6444 Remote Similarity NPC56107
0.6442 Remote Similarity NPC474452
0.6442 Remote Similarity NPC56796
0.6429 Remote Similarity NPC25110
0.6429 Remote Similarity NPC474001
0.642 Remote Similarity NPC472543
0.6408 Remote Similarity NPC472313
0.64 Remote Similarity NPC152211
0.64 Remote Similarity NPC28755
0.6375 Remote Similarity NPC20610
0.6364 Remote Similarity NPC176012
0.6354 Remote Similarity NPC289140
0.6346 Remote Similarity NPC79238
0.6337 Remote Similarity NPC195841
0.6337 Remote Similarity NPC233256
0.6329 Remote Similarity NPC474456
0.6329 Remote Similarity NPC92327
0.6316 Remote Similarity NPC280710
0.6316 Remote Similarity NPC243985
0.6301 Remote Similarity NPC470893
0.6296 Remote Similarity NPC182815
0.6296 Remote Similarity NPC472831
0.6286 Remote Similarity NPC200129
0.6275 Remote Similarity NPC46981
0.6262 Remote Similarity NPC246904
0.625 Remote Similarity NPC472359
0.625 Remote Similarity NPC476135
0.6238 Remote Similarity NPC212874
0.6232 Remote Similarity NPC124851
0.6222 Remote Similarity NPC471867
0.622 Remote Similarity NPC282593
0.622 Remote Similarity NPC35734
0.622 Remote Similarity NPC475728
0.622 Remote Similarity NPC159577
0.6204 Remote Similarity NPC473573
0.6176 Remote Similarity NPC49088
0.6176 Remote Similarity NPC86683
0.6154 Remote Similarity NPC477740
0.6145 Remote Similarity NPC115023
0.6145 Remote Similarity NPC470078
0.6132 Remote Similarity NPC469968
0.6132 Remote Similarity NPC80834
0.6122 Remote Similarity NPC240650
0.6087 Remote Similarity NPC323445
0.6078 Remote Similarity NPC119329
0.6076 Remote Similarity NPC476682
0.6071 Remote Similarity NPC303613
0.6071 Remote Similarity NPC251705
0.6071 Remote Similarity NPC474228
0.604 Remote Similarity NPC476755
0.6027 Remote Similarity NPC474416
0.6024 Remote Similarity NPC214770
0.6024 Remote Similarity NPC477856
0.6024 Remote Similarity NPC307176
0.6 Remote Similarity NPC224072
0.6 Remote Similarity NPC128698
0.6 Remote Similarity NPC239768
0.6 Remote Similarity NPC175585
0.598 Remote Similarity NPC98765
0.5976 Remote Similarity NPC160209
0.5952 Remote Similarity NPC234707
0.5943 Remote Similarity NPC63511
0.593 Remote Similarity NPC22105
0.593 Remote Similarity NPC285893
0.593 Remote Similarity NPC134847
0.593 Remote Similarity NPC288035
0.593 Remote Similarity NPC293803
0.593 Remote Similarity NPC304309
0.593 Remote Similarity NPC230301
0.593 Remote Similarity NPC136188
0.593 Remote Similarity NPC162742
0.593 Remote Similarity NPC471723
0.593 Remote Similarity NPC257347
0.593 Remote Similarity NPC28657
0.593 Remote Similarity NPC141071
0.5926 Remote Similarity NPC478137
0.5926 Remote Similarity NPC323005
0.5926 Remote Similarity NPC176171
0.5922 Remote Similarity NPC475239
0.5904 Remote Similarity NPC139397
0.5882 Remote Similarity NPC470044
0.5882 Remote Similarity NPC470045
0.5882 Remote Similarity NPC192529
0.5865 Remote Similarity NPC36497
0.5862 Remote Similarity NPC129165
0.5862 Remote Similarity NPC244488
0.5862 Remote Similarity NPC189883
0.5862 Remote Similarity NPC107059
0.5862 Remote Similarity NPC69408

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476904 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
0.7051 Intermediate Similarity NPD6938 Clinical (unspecified phase)
0.7051 Intermediate Similarity NPD6939 Phase 2
0.6962 Remote Similarity NPD5365 Phase 2
0.6489 Remote Similarity NPD5771 Approved
0.6316 Remote Similarity NPD5769 Clinical (unspecified phase)
0.6145 Remote Similarity NPD4243 Approved
0.6024 Remote Similarity NPD4747 Approved
0.6023 Remote Similarity NPD7155 Clinical (unspecified phase)
0.6 Remote Similarity NPD4784 Approved
0.6 Remote Similarity NPD4785 Approved
0.5976 Remote Similarity NPD3621 Clinical (unspecified phase)
0.5946 Remote Similarity NPD3727 Discontinued
0.593 Remote Similarity NPD7339 Approved
0.593 Remote Similarity NPD6942 Approved
0.5904 Remote Similarity NPD4137 Phase 3
0.5833 Remote Similarity NPD4834 Discontinued
0.5833 Remote Similarity NPD4691 Approved
0.5814 Remote Similarity NPD5733 Approved
0.5747 Remote Similarity NPD4190 Phase 3
0.5747 Remote Similarity NPD5275 Approved
0.5714 Remote Similarity NPD3035 Approved
0.57 Remote Similarity NPD5963 Phase 2
0.57 Remote Similarity NPD5349 Clinical (unspecified phase)
0.57 Remote Similarity NPD5964 Phase 2
0.5699 Remote Similarity NPD4544 Approved
0.5694 Remote Similarity NPD8262 Approved
0.5688 Remote Similarity NPD7337 Clinical (unspecified phase)
0.5688 Remote Similarity NPD7335 Phase 2
0.5688 Remote Similarity NPD7336 Phase 2
0.567 Remote Similarity NPD3346 Approved
0.567 Remote Similarity NPD3344 Approved
0.5652 Remote Similarity NPD4701 Clinical (unspecified phase)
0.5652 Remote Similarity NPD4169 Approved
0.5652 Remote Similarity NPD4170 Approved
0.5638 Remote Similarity NPD2205 Approved
0.5638 Remote Similarity NPD2208 Approved
0.5632 Remote Similarity NPD4687 Approved
0.5632 Remote Similarity NPD4058 Approved
0.5625 Remote Similarity NPD4722 Approved
0.5625 Remote Similarity NPD4723 Approved

Structure

External Identifiers

PubChem CID   76320824
ChEMBL   CHEMBL3087770
ZINC  

Physicochemical Properties

Molecular Weight:  482.46
ALogP:  2.8293
MLogP:  4.87
XLogP:  10.073
# Rotatable Bonds:  17
Polar Surface Area:  6.48
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  35

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs