NPASS Natural Product

Natural Product: NPC476682

Natural Product ID:	NPC476682
Common Name:	N-[(1R,4aS,8S,8aS)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]formamide
IUPAC Name:	N-[(1R,4aS,8S,8aS)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]formamide
Synonyms:
Molecular Formula:	C16H27NO
Standard InCHIKey:	JBJCEWWBNURZRA-FXUDXRNXSA-N
Standard InCHI:	InChI=1S/C16H27NO/c1-12(2)13-7-5-8-15(3)9-6-10-16(4,14(13)15)17-11-18/h11,13-14H,1,5-10H2,2-4H3,(H,17,18)/t13-,14+,15+,16-/m1/s1
Canonical SMILES:	OC=N[C@]1(C)CCC[C@]2([C@@H]1[C@H](CCC2)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
NPO33521	Axinyssa terpnis	Species	Halichondriidae	Eukaryota		Chuuk Atoll, Federated States of Micronesia		PMID[9548881]

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Cell Line	1
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT140	Organism	Artemia	Artemia	LC50	=	50	ug/ml	9548881
NPT168	Cell Line	P388	Mus musculus	IC50	=	1.2	ug/ml	9548881

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 NPC476682 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	37
0.1-0.2	1005
0.2-0.3	15933
0.3-0.4	9223
0.4-0.5	3956
0.5-0.6	671
0.6-0.7	47
0.7-0.8	12
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8906	High Similarity	NPC476135
0.8429	Intermediate Similarity	NPC476308
0.8382	Intermediate Similarity	NPC476329
0.8095	Intermediate Similarity	NPC28755
0.8095	Intermediate Similarity	NPC152211
0.7826	Intermediate Similarity	NPC472831
0.7571	Intermediate Similarity	NPC138409
0.7463	Intermediate Similarity	NPC477740
0.7344	Intermediate Similarity	NPC318036
0.7313	Intermediate Similarity	NPC477739
0.7231	Intermediate Similarity	NPC173815
0.7206	Intermediate Similarity	NPC89921
0.7183	Intermediate Similarity	NPC476288
0.7164	Intermediate Similarity	NPC311809
0.7121	Intermediate Similarity	NPC324944
0.7083	Intermediate Similarity	NPC184919
0.7013	Intermediate Similarity	NPC79704
0.6957	Remote Similarity	NPC145715
0.6912	Remote Similarity	NPC317778
0.6901	Remote Similarity	NPC474456
0.6901	Remote Similarity	NPC37792
0.6857	Remote Similarity	NPC473959
0.6812	Remote Similarity	NPC219621
0.6747	Remote Similarity	NPC56107
0.6667	Remote Similarity	NPC476681
0.6622	Remote Similarity	NPC124384
0.6471	Remote Similarity	NPC470369
0.6471	Remote Similarity	NPC470370
0.6441	Remote Similarity	NPC103290
0.6364	Remote Similarity	NPC474416
0.6333	Remote Similarity	NPC193180
0.6286	Remote Similarity	NPC472827
0.625	Remote Similarity	NPC474596
0.625	Remote Similarity	NPC474435
0.625	Remote Similarity	NPC474027
0.6235	Remote Similarity	NPC152684
0.6232	Remote Similarity	NPC11130
0.6163	Remote Similarity	NPC166458
0.6163	Remote Similarity	NPC474458
0.6145	Remote Similarity	NPC257962
0.6145	Remote Similarity	NPC475724
0.6087	Remote Similarity	NPC264779
0.6081	Remote Similarity	NPC475812
0.6081	Remote Similarity	NPC476737
0.6081	Remote Similarity	NPC27243
0.6076	Remote Similarity	NPC476904
0.6071	Remote Similarity	NPC224072
0.6044	Remote Similarity	NPC280710
0.6044	Remote Similarity	NPC243985
0.6029	Remote Similarity	NPC476683
0.6026	Remote Similarity	NPC21773
0.6026	Remote Similarity	NPC265789
0.6024	Remote Similarity	NPC250632
0.6	Remote Similarity	NPC125828
0.6	Remote Similarity	NPC476039
0.6	Remote Similarity	NPC476406
0.6	Remote Similarity	NPC149680
0.6	Remote Similarity	NPC474457
0.6	Remote Similarity	NPC222366
0.6	Remote Similarity	NPC475696
0.6	Remote Similarity	NPC22765
0.6	Remote Similarity	NPC474528
0.6	Remote Similarity	NPC286669
0.6	Remote Similarity	NPC474415
0.5974	Remote Similarity	NPC245223
0.5946	Remote Similarity	NPC144650
0.5946	Remote Similarity	NPC68656
0.5946	Remote Similarity	NPC101128
0.5921	Remote Similarity	NPC69649
0.5921	Remote Similarity	NPC68703
0.5921	Remote Similarity	NPC197805
0.5915	Remote Similarity	NPC474769
0.5915	Remote Similarity	NPC189290
0.5909	Remote Similarity	NPC472829
0.589	Remote Similarity	NPC41160
0.5882	Remote Similarity	NPC283277
0.5882	Remote Similarity	NPC39966
0.5867	Remote Similarity	NPC282619
0.5867	Remote Similarity	NPC172613
0.5867	Remote Similarity	NPC60837
0.5867	Remote Similarity	NPC2728
0.5867	Remote Similarity	NPC258595
0.5867	Remote Similarity	NPC11555
0.5867	Remote Similarity	NPC208198
0.5851	Remote Similarity	NPC240650
0.5844	Remote Similarity	NPC160209
0.5843	Remote Similarity	NPC34754
0.5833	Remote Similarity	NPC474420
0.5833	Remote Similarity	NPC474454
0.5833	Remote Similarity	NPC475716
0.5833	Remote Similarity	NPC309825
0.5833	Remote Similarity	NPC474455
0.5811	Remote Similarity	NPC475755
0.5806	Remote Similarity	NPC105246
0.5806	Remote Similarity	NPC311164
0.5806	Remote Similarity	NPC272732
0.5806	Remote Similarity	NPC190232
0.5789	Remote Similarity	NPC475897
0.5789	Remote Similarity	NPC473929
0.5781	Remote Similarity	NPC86683
0.5769	Remote Similarity	NPC9942
0.5758	Remote Similarity	NPC17518
0.5745	Remote Similarity	NPC476903
0.5738	Remote Similarity	NPC62086
0.5738	Remote Similarity	NPC227632
0.5738	Remote Similarity	NPC78551
0.5735	Remote Similarity	NPC212905
0.5732	Remote Similarity	NPC7214
0.5714	Remote Similarity	NPC139207
0.5714	Remote Similarity	NPC211322
0.5714	Remote Similarity	NPC253303
0.5714	Remote Similarity	NPC185874
0.5714	Remote Similarity	NPC269077
0.5714	Remote Similarity	NPC474583
0.5699	Remote Similarity	NPC477290
0.5698	Remote Similarity	NPC215474
0.5696	Remote Similarity	NPC145498
0.5696	Remote Similarity	NPC45296
0.5696	Remote Similarity	NPC91369
0.5696	Remote Similarity	NPC189745
0.5694	Remote Similarity	NPC60772
0.5694	Remote Similarity	NPC472830
0.5684	Remote Similarity	NPC167419
0.5684	Remote Similarity	NPC184033
0.5682	Remote Similarity	NPC24733
0.5682	Remote Similarity	NPC75810
0.5676	Remote Similarity	NPC469728
0.5676	Remote Similarity	NPC147524
0.5658	Remote Similarity	NPC163678
0.5658	Remote Similarity	NPC64123
0.5658	Remote Similarity	NPC107258
0.5652	Remote Similarity	NPC475272
0.5652	Remote Similarity	NPC472828
0.5652	Remote Similarity	NPC127944
0.5641	Remote Similarity	NPC244790
0.5641	Remote Similarity	NPC208999
0.5641	Remote Similarity	NPC276616
0.5641	Remote Similarity	NPC245795
0.5641	Remote Similarity	NPC216460
0.5641	Remote Similarity	NPC32055
0.5634	Remote Similarity	NPC39068
0.5632	Remote Similarity	NPC246956
0.5625	Remote Similarity	NPC242001
0.5625	Remote Similarity	NPC164045
0.5625	Remote Similarity	NPC111234
0.5625	Remote Similarity	NPC167706
0.5625	Remote Similarity	NPC301226
0.5618	Remote Similarity	NPC157479
0.5612	Remote Similarity	NPC247060
0.5612	Remote Similarity	NPC471083
0.5612	Remote Similarity	NPC50815
0.5606	Remote Similarity	NPC124851
0.5604	Remote Similarity	NPC249312
0.56	Remote Similarity	NPC474086
0.56	Remote Similarity	NPC55462

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476682 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	62
0.1-0.2	886
0.2-0.3	5162
0.3-0.4	2513
0.4-0.5	472
0.5-0.6	66
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5897	Remote Similarity	NPD6939	Phase 2
0.5897	Remote Similarity	NPD6938	Clinical (unspecified phase)
0.587	Remote Similarity	NPD5771	Approved
0.5806	Remote Similarity	NPD1799	Clinical (unspecified phase)
0.5699	Remote Similarity	NPD5769	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD873	Approved
0.5625	Remote Similarity	NPD871	Approved

Structure

External Identifiers

PubChem CID	44575483
ChEMBL	CHEMBL479710
ZINC

Physicochemical Properties

Molecular Weight:	249.21
ALogP:	1.325
MLogP:	3
XLogP:	4.874
# Rotatable Bonds:	6
Polar Surface Area:	32.59
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	18

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