NPASS Natural Product

Natural Product: NPC104545

Natural Product ID:	NPC104545
Common Name:	Dysoxyhainic Acid G
IUPAC Name:	(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(3-methoxy-3-oxopropyl)-3,7,10a,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid
Synonyms:	Dysoxyhainic Acid G
Molecular Formula:	C31H48O4
Standard InCHIKey:	VFFRFMZAODQWSW-HTHQHRERSA-N
Standard InCHI:	InChI=1S/C31H48O4/c1-20(2)21-11-14-31(7)24(29(21,5)13-12-25(32)35-8)10-9-22-23-19-28(4,26(33)34)16-15-27(23,3)17-18-30(22,31)6/h9,21,23-24H,1,10-19H2,2-8H3,(H,33,34)/t21-,23-,24+,27+,28-,29-,30+,31+/m0/s1
Canonical SMILES:	COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C[C@](C)(CC2)C(=O)O)C)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
NPO144	Dysoxylum hainanense	Species	Meliaceae	Eukaryota				PMID[21131198]

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Biological Activity

Activity Type	# Activity
MIC	11

Activity Type	# Activity
Organism	11

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1533	Organism	Saccharomyces	Saccharomyces	MIC	>	50	ug/ml	23691978
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	50	ug/ml	DrugMatrix in vitro pharmacology data
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	3.12	ug/ml	18280170
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	50	ug/ml	18443129
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	50	ug/ml	24359277
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	50	ug/ml	18991460
NPT2909	Organism	Shigella flexneri	Shigella flexneri	MIC	>	50	ug/ml	25240094
NPT327	Organism	Microsporum gypseum	Microsporum gypseum	MIC	>	50	ug/ml	18656987
NPT329	Organism	Trichophyton rubrum	Trichophyton rubrum	MIC	>	50	ug/ml	15104515
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	3.12	ug/ml	16643028

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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 NPC104545 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	105
0.1-0.2	663
0.2-0.3	3032
0.3-0.4	9675
0.4-0.5	7125
0.5-0.6	4365
0.6-0.7	3897
0.7-0.8	1578
0.8-0.85	292
0.85-0.9	130
0.9-0.95	18
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.8442	Intermediate Similarity	NPC237591
0.8442	Intermediate Similarity	NPC301065
0.8442	Intermediate Similarity	NPC3753
0.8452	Intermediate Similarity	NPC46912
0.8452	Intermediate Similarity	NPC96496

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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 NPC104545 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	115
0.1-0.2	1077
0.2-0.3	3630
0.3-0.4	2832
0.4-0.5	915
0.5-0.6	275
0.6-0.7	217
0.7-0.8	94
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.65	Remote Similarity	NPD4225	Approved
0.6505	Remote Similarity	NPD5141	Approved
0.6506	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6506	Remote Similarity	NPD5360	Phase 3
0.6512	Remote Similarity	NPD4687	Approved

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Structure

NPC104545 OpenBabel07101719132D 35 38 0 0 1 0 0 0 0 0999 V2000 3.3753 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7063 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 4.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 3.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 0.9744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6876 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -0.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3566 3.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1935 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -1.4615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2191 -0.4872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8438 1.4615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8438 -0.4872 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 0.8438 4.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6806 0.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6806 -1.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 3.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 20 1 0 0 0 0 6 30 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 29 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 21 29 1 6 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 27 1 1 0 0 0 24 29 1 6 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 25 35 1 0 0 0 0 26 28 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 3 1 6 0 0 0 28 4 1 1 0 0 0 29 5 1 6 0 0 0 30 31 1 6 0 0 0 31 7 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	50942505
ChEMBL	CHEMBL1642040
ZINC

Physicochemical Properties

Molecular Weight:	484.36
ALogP:	3.2142
MLogP:	4.43
XLogP:	9.493
# Rotatable Bonds:	14
Polar Surface Area:	63.6
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	35

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