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	12′-hydroxyroridin
	Molecular Formula	C29H38O9
	IUPAC Name*	17-(1-hydroxyethyl)-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione
	SMILES	CC1=CC2OC3CC4OC(=O)C=CC=CC(C(C)O)OCCC(CO)=CC(=O)OCC2(CC1)C4(C)C31CO1
	InChI	InChI=1S/C29H38O9/c1-18-8-10-28-16-35-26(33)13-20(15-30)9-11-34-21(19(2)31)6-4-5-7-25(32)38-22-14-24(37-23(28)12-18)29(17-36-29)27(22,28)3/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4+,7-5-,20-13-/t19-,21-,22-,23-,24-,27-,28-,29+/m1/s1
	InChIKey	FJAXVJONPZPBJY-KOFWCDLBSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Trichothecenes	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:	530.61	ALogp:	2.3
HBD:	2	HBA:	9
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	124.1	Aromatic Rings:	5
Heavy Atoms:	38	QED Weighted:	0.315

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.181	MDCK Permeability:	0.00001510
Pgp-inhibitor:	0.802	Pgp-substrate:	0.658
Human Intestinal Absorption (HIA):	0.217	20% Bioavailability (F20%):	0.927
30% Bioavailability (F30%):	0.97

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.973	Plasma Protein Binding (PPB):	52.13%
Volume Distribution (VD):	1.639	Fu:	38.25%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.091
CYP2C19-inhibitor:	0.037	CYP2C19-substrate:	0.594
CYP2C9-inhibitor:	0.019	CYP2C9-substrate:	0.04
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.133
CYP3A4-inhibitor:	0.677	CYP3A4-substrate:	0.559

ADMET: Excretion

Clearance (CL):

8.204

Half-life (T1/2):

0.128

ADMET: Toxicity

hERG Blockers:	0.326	Human Hepatotoxicity (H-HT):	0.119
Drug-inuced Liver Injury (DILI):	0.024	AMES Toxicity:	0.042
Rat Oral Acute Toxicity:	0.897	Maximum Recommended Daily Dose:	0.961
Skin Sensitization:	0.935	Carcinogencity:	0.312
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.768

*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
ENC003126		0.866			D0I5DS		0.226
ENC003943		0.798			D04QNO		0.223
ENC003173		0.744			D0Y7IU		0.223
ENC002240		0.672			D02JNM		0.221
ENC002050		0.648			D0IX6I		0.221
ENC004774		0.622			D0IL7L		0.221
ENC002696		0.605			D0C7JF		0.217
ENC003310		0.595			D04ATM		0.215
ENC002026		0.593			D0K7HU		0.215
ENC004446		0.582			D09WYX		0.213

*Note: the compound similarity was calculated by RDKIT.