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	Abyssomycin Z
	Molecular Formula	C29H34N2O11S
	IUPAC Name*	(2R)-2-[(3-hydroxypyridine-2-carbonyl)amino]-2-methyl-3-[[(1R,5S,7R,9R,14R,18S)-2,7,10-trihydroxy-7,9,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-en-4-yl]sulfanyl]propanoic acid
	SMILES	C[C@@H]1C[C@@](C(=O)[C@H]2C(C3C([C@H]4C(C[C@]35[C@@]2(O4)C(=C1O)C(=O)O5)C)O)SC[C@@](C)(C(=O)O)NC(=O)C6=C(C=CC=N6)O)(C)O
	InChI	InChI=1S/C29H34N2O11S/c1-11-8-27(4,40)22(35)16-21(43-10-26(3,25(38)39)31-23(36)17-13(32)6-5-7-30-17)14-19(34)20-12(2)9-28(14)29(16,41-20)15(18(11)33)24(37)42-28/h5-7,11-12,14,16,19-21,32-34,40H,8-10H2,1-4H3,(H,31,36)(H,38,39)/t11-,12?,14?,16-,19?,20-,21?,26+,27-,28-,29-/m1/s1
	InChIKey	WOKGFSOGLPUSFC-FFODJPCZSA-N
	Synonyms	Abyssomycin Z
	CAS	NA
	PubChem CID	156582642
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: N-acyl-alpha amino 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:	618.7	ALogp:	1.0
HBD:	6	HBA:	13
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	238.0	Aromatic Rings:	7
Heavy Atoms:	43	QED Weighted:	0.247

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.846	MDCK Permeability:	0.00000422
Pgp-inhibitor:	0.005	Pgp-substrate:	0.969
Human Intestinal Absorption (HIA):	0.134	20% Bioavailability (F20%):	0.681
30% Bioavailability (F30%):	0.087

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.037	Plasma Protein Binding (PPB):	64.48%
Volume Distribution (VD):	0.312	Fu:	32.00%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.151
CYP2C19-inhibitor:	0.007	CYP2C19-substrate:	0.064
CYP2C9-inhibitor:	0.002	CYP2C9-substrate:	0.278
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.07
CYP3A4-inhibitor:	0.026	CYP3A4-substrate:	0.09

ADMET: Excretion

Clearance (CL):

3.217

Half-life (T1/2):

0.529

ADMET: Toxicity

hERG Blockers:	0.035	Human Hepatotoxicity (H-HT):	0.929
Drug-inuced Liver Injury (DILI):	0.98	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.99	Maximum Recommended Daily Dose:	0.699
Skin Sensitization:	0.043	Carcinogencity:	0.085
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.407

*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
ENC004416		0.345			D0J2NK		0.263
ENC004417		0.325			D0S0LZ		0.258
ENC005072		0.255			D0T5XN		0.246
ENC002871		0.252			D04VEJ		0.242
ENC003816		0.250			D05AFR		0.237
ENC003851		0.249			D0H1AR		0.235
ENC003260		0.248			D08NQZ		0.235
ENC004310		0.247			D0C9XJ		0.233
ENC005546		0.246			D07VLY		0.233
ENC000710		0.244			D01XWG		0.230

*Note: the compound similarity was calculated by RDKIT.