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	Antibiotic 1233A
	Molecular Formula	C18H28O5
	IUPAC Name*	(2E,4E,7R)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid
	SMILES	C[C@H](CCCC[C@@H]1[C@H](C(=O)O1)CO)C/C(=C/C(=C/C(=O)O)/C)/C
	InChI	InChI=1S/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/b13-9+,14-10+/t12-,15-,16-/m1/s1
	InChIKey	ODCZJZWSXPVLAW-KXCGKLMDSA-N
	Synonyms	Hymeglusin; Antibiotic 1233A; 29066-42-0; L-659,699; (R,R)-Hymeglusin; L 659699; (2E,4E,7R)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid; 1233A; Antibiotic F 244; 2,4-Undecadienoic acid, 11-[(2R,3R)-3-(hydroxymethyl)-4-oxo-2-oxetanyl]-3,5,7-trimethyl-, (2E,4E,7R)-; F 244; SCHEMBL613745; CHEMBL470269; GTPL5886; CHEBI:191049; DTXSID901318499; ZINC6036362; HB3701; 2,4-Undecadienoic acid, 11-(3-(hydroxymethyl)-4-oxo-2-oxetanyl)-3,5,7-trimethyl-, (2R-(2-alpha(2E,4E,7R*),3-beta))-; HY-117430; CS-0065979; J-017379; L659,699; (+)-F-244; L 659,699; Q27078398; 11-[3R-(hydroxymethyl)-4-oxo-2R-oxetanyl]-3,5,7R-trimethyl-2E,4E-undecadienoic acid
	CAS	29066-42-0
	PubChem CID	6440895
	ChEMBL ID	CHEMBL470269

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acids and conjugate Direct Parent: Long-chain fatty acids	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:	324.4	ALogp:	4.6
HBD:	2	HBA:	5
Rotatable Bonds:	10	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.8	Aromatic Rings:	1
Heavy Atoms:	23	QED Weighted:	0.276

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.928	MDCK Permeability:	0.00001750
Pgp-inhibitor:	0.011	Pgp-substrate:	0.032
Human Intestinal Absorption (HIA):	0.133	20% Bioavailability (F20%):	0.123
30% Bioavailability (F30%):	0.044

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.699	Plasma Protein Binding (PPB):	85.68%
Volume Distribution (VD):	0.601	Fu:	16.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.102	CYP1A2-substrate:	0.174
CYP2C19-inhibitor:	0.087	CYP2C19-substrate:	0.281
CYP2C9-inhibitor:	0.529	CYP2C9-substrate:	0.831
CYP2D6-inhibitor:	0.043	CYP2D6-substrate:	0.187
CYP3A4-inhibitor:	0.023	CYP3A4-substrate:	0.181

ADMET: Excretion

Clearance (CL):

1.324

Half-life (T1/2):

0.87

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.842
Drug-inuced Liver Injury (DILI):	0.733	AMES Toxicity:	0.029
Rat Oral Acute Toxicity:	0.055	Maximum Recommended Daily Dose:	0.141
Skin Sensitization:	0.962	Carcinogencity:	0.438
Eye Corrosion:	0.024	Eye Irritation:	0.329
Respiratory Toxicity:	0.081

*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
ENC006085		0.714			D0N3NO		0.308
ENC005670		0.525			D0I4DQ		0.272
ENC005669		0.478			D0ZI4H		0.270
ENC004083		0.357			D0T9TJ		0.260
ENC004082		0.325			D06FEA		0.248
ENC003737		0.322			D09ANG		0.236
ENC002128		0.315			D03JSJ		0.234
ENC005668		0.314			D0V0IX		0.234
ENC005667		0.314			D00CTS		0.214
ENC005665		0.308			D0D9NY		0.214

*Note: the compound similarity was calculated by RDKIT.