NPASS Natural Product

Natural Product: NPC60408

Natural Product ID:	NPC60408
Common Name:	[(1R,4As,10Ar)-1,4A-Dimethyl-7-Propan-2-Yl-2,3,4,9,10,10A-Hexahydrophenanthren-1-Yl]Methanamine
IUPAC Name:	[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
Synonyms:
Molecular Formula:	C20H31N
Standard InCHIKey:	JVVXZOOGOGPDRZ-SLFFLAALSA-N
Standard InCHI:	InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1
Canonical SMILES:	NC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO18311	Carthamus tinctorius	Species	Asteraceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
IC50	10
Others	7
Potency	6

Activity Type	# Activity
Cell Line	10
Individual Protein	3
Organism	2
Others	7
Protein Family	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		20596.2	nM	PubChem BioAssay data set
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	=	4850	nM	23707051
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		8199.5	nM	PubChem BioAssay data set
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	7680	nM	23707051
NPT2	Others	Unspecified		IC50		80000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		4466.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50		100000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	17.88	%	23707051
NPT2	Others	Unspecified		Ratio IC50	=	1		26849852

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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 NPC60408 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	305
0.1-0.2	1601
0.2-0.3	5154
0.3-0.4	14954
0.4-0.5	7442
0.5-0.6	1158
0.6-0.7	203
0.7-0.8	67
0.8-0.85	2
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6176	Remote Similarity	NPC19256
0.6176	Remote Similarity	NPC471307
0.618	Remote Similarity	NPC22760
0.6214	Remote Similarity	NPC314690
0.6214	Remote Similarity	NPC188844

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC60408 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	237
0.1-0.2	947
0.2-0.3	1057
0.3-0.4	3292
0.4-0.5	2425
0.5-0.6	890
0.6-0.7	215
0.7-0.8	88
0.8-0.85	7
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6383	Remote Similarity	NPD507	Approved
0.6383	Remote Similarity	NPD508	Approved
0.6404	Remote Similarity	NPD4674	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD4814	Discontinued
0.641	Remote Similarity	NPD5516	Phase 2

Showing 1 to 5 of 200 entries

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Structure

CID60408 OpenBabel06191715392D 21 23 0 0 1 0 0 0 0 0999 V2000 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2321 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 19 3 1 6 0 0 0 20 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	62034
ChEMBL	CHEMBL70488
ZINC

Physicochemical Properties

Molecular Weight:	285.25
ALogP:	0.4029
MLogP:	3.55
XLogP:	8.186
# Rotatable Bonds:	7
Polar Surface Area:	26.02
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	21

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