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	1-O-Deacetyl-2alpha-hydroxykhayanolide E
	Molecular Formula	C27H32O11
	IUPAC Name*	methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,16R,17R,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
	SMILES	C[C@@]12CC[C@@H]3[C@@]4([C@H]([C@]5(C[C@@]4([C@H]6[C@@]3([C@]1(CC(=O)O[C@H]2C7=COC=C7)O[C@]6(C5=O)O)O)O)C)[C@@H](C(=O)OC)O)C
	InChI	InChI=1S/C27H32O11/c1-21-11-24(32)19-26(33)13(23(24,3)16(21)15(29)18(30)35-4)5-7-22(2)17(12-6-8-36-10-12)37-14(28)9-25(22,26)38-27(19,34)20(21)31/h6,8,10,13,15-17,19,29,32-34H,5,7,9,11H2,1-4H3/t13-,15+,16+,17+,19+,21-,22+,23-,24+,25-,26+,27-/m1/s1
	InChIKey	ZDUBHZUNBSRUQC-UVQHVSCZSA-N
	Synonyms	1-O-Deacetyl-2alpha-hydroxykhayanolide E; 1189801-51-1; methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,16R,17R,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate; ZINC100060215
	CAS	NA
	PubChem CID	91895445
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Eicosanoids Direct Parent: Prostaglandins and relate	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:	532.5	ALogp:	-0.7
HBD:	4	HBA:	11
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	173.0	Aromatic Rings:	7
Heavy Atoms:	38	QED Weighted:	0.405

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.507	MDCK Permeability:	0.00004620
Pgp-inhibitor:	0.026	Pgp-substrate:	0.991
Human Intestinal Absorption (HIA):	0.77	20% Bioavailability (F20%):	0.99
30% Bioavailability (F30%):	0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.641	Plasma Protein Binding (PPB):	69.58%
Volume Distribution (VD):	0.681	Fu:	31.74%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.993
CYP2C19-inhibitor:	0.021	CYP2C19-substrate:	0.464
CYP2C9-inhibitor:	0.018	CYP2C9-substrate:	0.014
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.074
CYP3A4-inhibitor:	0.875	CYP3A4-substrate:	0.556

ADMET: Excretion

Clearance (CL):

2.771

Half-life (T1/2):

0.174

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.724
Drug-inuced Liver Injury (DILI):	0.564	AMES Toxicity:	0.23
Rat Oral Acute Toxicity:	0.948	Maximum Recommended Daily Dose:	0.248
Skin Sensitization:	0.035	Carcinogencity:	0.966
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.981

*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
ENC003282		0.619			D0I5DS		0.248
ENC005525		0.331			D0Q4SD		0.247
ENC004027		0.323			D0IL7L		0.243
ENC003376		0.295			D02JNM		0.242
ENC002056		0.279			D0P0HT		0.241
ENC005963		0.279			D04GJN		0.239
ENC003564		0.272			D0IX6I		0.234
ENC005964		0.272			D08PIQ		0.231
ENC003567		0.269			D06IIB		0.230
ENC002033		0.269			D0Y2YP		0.230

*Note: the compound similarity was calculated by RDKIT.