EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	surfactin A
	Molecular Formula	C51H89N7O13
	IUPAC Name*	3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
	SMILES	CC(C)CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
	InChI	InChI=1S/C51H89N7O13/c1-28(2)18-16-14-13-15-17-19-34-26-41(59)52-35(20-21-42(60)61)45(64)53-36(22-29(3)4)46(65)55-38(24-31(7)8)49(68)58-44(33(11)12)50(69)56-39(27-43(62)63)48(67)54-37(23-30(5)6)47(66)57-40(25-32(9)10)51(70)71-34/h28-40,44H,13-27H2,1-12H3,(H,52,59)(H,53,64)(H,54,67)(H,55,65)(H,56,69)(H,57,66)(H,58,68)(H,60,61)(H,62,63)/t34-,35+,36+,37-,38-,39+,40+,44+/m1/s1
	InChIKey	PBEDWPIWZYHNPL-RHKAOURMSA-N
	Synonyms	surfactin A; 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(8-methylnonyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid; CHEBI:71976; J3.607.430B; Q27139838; Cyclo[L-Glu-L-Leu-D-Leu-L-Val-L-Asp-D-Leu-L-Leu-4-(7-methyloctyl)-2-deamino-D-aThr*-]
	CAS	NA
	PubChem CID	70789014
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Peptidomimetics Subclass: Depsipeptides Direct Parent: Cyclic depsipeptides	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	1008.3	ALogp:	7.7
HBD:	9	HBA:	13
Rotatable Bonds:	22	Lipinski's rule of five:	Rejected
Polar Surface Area:	305.0	Aromatic Rings:	1
Heavy Atoms:	71	QED Weighted:	0.052

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.971	MDCK Permeability:	0.00004830
Pgp-inhibitor:	0.227	Pgp-substrate:	0.994
Human Intestinal Absorption (HIA):	0.018	20% Bioavailability (F20%):	0.91
30% Bioavailability (F30%):	0.839

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.008	Plasma Protein Binding (PPB):	94.03%
Volume Distribution (VD):	0.37	Fu:	4.05%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.002
CYP2C19-inhibitor:	0.048	CYP2C19-substrate:	0.036
CYP2C9-inhibitor:	0.151	CYP2C9-substrate:	0.998
CYP2D6-inhibitor:	0.024	CYP2D6-substrate:	0.025
CYP3A4-inhibitor:	0.213	CYP3A4-substrate:	0.047

ADMET: Excretion

Clearance (CL):

2.081

Half-life (T1/2):

0.802

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.977
Drug-inuced Liver Injury (DILI):	0.294	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.069	Maximum Recommended Daily Dose:	0.945
Skin Sensitization:	0.158	Carcinogencity:	0.08
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.024

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC001983		0.969			D0K7NQ		0.445
ENC003254		0.500			D0J7XL		0.412
ENC005273		0.469			D09OOV		0.383
ENC001506		0.450			D0M1IO		0.363
ENC003247		0.443			D07FEC		0.362
ENC005275		0.440			D0Q3BV		0.361
ENC002094		0.433			D0O3YF		0.333
ENC005271		0.426			D0L9HX		0.330
ENC003950		0.424			D05HPI		0.325
ENC004731		0.423			D0M3FJ		0.297

*Note: the compound similarity was calculated by RDKIT.