NPASS Natural Product

Natural Product: NPC34811

Natural Product ID:	NPC34811
Common Name:	Pachystermine A
IUPAC Name:	(3R)-1-[(3S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
Synonyms:	Pachystermine A
Molecular Formula:	C29H48N2O2
Standard InCHIKey:	MHFGHEARXPBTQH-RYPSFVHFSA-N
Standard InCHI:	InChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-25H,8-16H2,1-7H3/t18-,19-,20-,21+,22-,23-,24-,25-,28+,29+/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)CC[C@@H](C2=O)N1C[C@H](C1=O)C(C)C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO13852	Pachysandra terminalis	Species	Buxaceae	Eukaryota				PMID[22804108]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	320	nM	23398362

Showing 1 to 1 of 1 entries

Previous1Next

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 NPC34811 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	79
0.1-0.2	5350
0.2-0.3	14709
0.3-0.4	7878
0.4-0.5	2466
0.5-0.6	354
0.6-0.7	45
0.7-0.8	5
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.561	Remote Similarity	NPC472828
0.5641	Remote Similarity	NPC28224
0.5647	Remote Similarity	NPC127798
0.5652	Remote Similarity	NPC40574
0.5652	Remote Similarity	NPC108131

Showing 1 to 5 of 95 entries

Previous1 2 3 4 5…19Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC34811 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	84
0.1-0.2	1576
0.2-0.3	4921
0.3-0.4	2105
0.4-0.5	383
0.5-0.6	84
0.6-0.7	6
0.7-0.8	1
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5612	Remote Similarity	NPD3155	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD4789	Approved
0.5714	Remote Similarity	NPD8040	Discontinued
0.5714	Remote Similarity	NPD7333	Discontinued
0.5778	Remote Similarity	NPD5360	Phase 3

Showing 1 to 5 of 19 entries

Previous1 2 3 4Next

Structure

NPC34811 OpenBabel07101718182D 33 37 0 0 1 0 0 0 0 0999 V2000 -0.4483 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2399 -7.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0198 -4.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -5.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8766 -4.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -5.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 -6.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 -6.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 -3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 -4.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -2.1554 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 -0.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7859 -6.1336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5696 -4.7944 0.0000 C 0 0 1 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 5.7873 -6.0813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2767 -5.5015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8284 -3.8284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1554 -3.3801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7071 -1.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4483 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 -5.2426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1213 -3.1213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3305 -5.2950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -2.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 6 30 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 18 3 1 1 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 8 1 6 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 17 1 1 0 0 0 20 27 1 0 0 0 0 21 28 1 1 0 0 0 22 28 1 1 0 0 0 23 29 1 1 0 0 0 24 26 1 0 0 0 0 24 29 1 1 0 0 0 25 13 1 1 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 27 31 1 0 0 0 0 27 33 2 0 0 0 0 28 4 1 1 0 0 0 29 5 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	22296920
ChEMBL	CHEMBL2087207
ZINC

Physicochemical Properties

Molecular Weight:	456.37
ALogP:	0.4365
MLogP:	4.21
XLogP:	6.71
# Rotatable Bonds:	11
Polar Surface Area:	40.62
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	33

Download Data

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