NPASS Natural Product

Natural Product: NPC132847

Natural Product ID:	NPC132847
Common Name:	N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Benzamide
IUPAC Name:	N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
Synonyms:
Molecular Formula:	C30H46N2O2
Standard InCHIKey:	XIHQWIIPJIXLEO-FXHHUKKCSA-N
Standard InCHI:	InChI=1S/C30H46N2O2/c1-19(32(4)5)23-13-14-24-22-12-11-21-17-26(31-28(34)20-9-7-6-8-10-20)27(33)18-30(21,3)25(22)15-16-29(23,24)2/h6-10,19,21-27,33H,11-18H2,1-5H3,(H,31,34)/t19-,21-,22-,23+,24-,25-,26+,27-,29+,30-/m0/s1
Canonical SMILES:	CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H](C2)N=C(c1ccccc1)O)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
NPO27888	Sarcococca saligna	Species	Buxaceae	Eukaryota				PMID[14643329]
NPO27888	Sarcococca saligna	Species	Buxaceae	Eukaryota				PMID[14584959]

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Biological Activity

Activity Type	# Activity
IC50	3
Ki	1

Activity Type	# Activity
Individual Protein	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	=	77624.71	nM	Open TG-GATES in vivo data: Biochemistry
NPT2668	Individual Protein	Acetylcholinesterase	Torpedo californica	IC50	=	78200	nM	12880316
NPT439	Individual Protein	Butyrylcholinesterase	Homo sapiens	Ki	=	16200	nM	PubChem BioAssay data set
NPT439	Individual Protein	Butyrylcholinesterase	Homo sapiens	IC50	=	28900	nM	18426954

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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 NPC132847 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	112
0.1-0.2	841
0.2-0.3	1657
0.3-0.4	5243
0.4-0.5	15257
0.5-0.6	6941
0.6-0.7	770
0.7-0.8	61
0.8-0.85	4
0.85-0.9	2
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6552	Remote Similarity	NPC273336
0.6552	Remote Similarity	NPC182333
0.6554	Remote Similarity	NPC262936
0.6554	Remote Similarity	NPC469666
0.6554	Remote Similarity	NPC30491

Showing 1 to 5 of 200 entries

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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 NPC132847 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	113
0.1-0.2	480
0.2-0.3	732
0.3-0.4	1464
0.4-0.5	3581
0.5-0.6	2181
0.6-0.7	555
0.7-0.8	55
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6429	Remote Similarity	NPD7718	Clinical (unspecified phase)
0.6434	Remote Similarity	NPD7042	Phase 3
0.6438	Remote Similarity	NPD6624	Discontinued
0.6438	Remote Similarity	NPD5881	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD5108	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

NPC132847 OpenBabel07101719132D 34 38 0 0 1 0 0 0 0 0999 V2000 5.8545 -4.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -2.1910 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 6.4726 -2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 -1.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -1.7321 -2.0000 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 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -4.4781 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 3.4641 -2.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -3.4612 0.0000 C 0 0 1 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 0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2072 -3.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 -2.5102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 30 1 0 0 0 0 19 1 1 1 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 20 28 1 0 0 0 0 21 30 1 1 0 0 0 22 12 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 29 1 1 0 0 0 24 29 1 1 0 0 0 25 30 1 1 0 0 0 26 27 1 0 0 0 0 26 31 1 1 0 0 0 27 33 1 1 0 0 0 28 31 2 3 0 0 0 28 34 1 0 0 0 0 29 2 1 1 0 0 0 30 3 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10863593
ChEMBL	CHEMBL343365
ZINC

Physicochemical Properties

Molecular Weight:	466.36
ALogP:	0.6798
MLogP:	4.32
XLogP:	9.166
# Rotatable Bonds:	11
Polar Surface Area:	56.06
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	34

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