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	Dicerandrol A
	Molecular Formula	C34H34O14
	IUPAC Name*	[(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
	SMILES	C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](CC(=O)C6=C5O)C)OC(=O)C)CO)O)O[C@@]2([C@@H]1OC(=O)C)CO)O
	InChI	InChI=1S/C34H34O14/c1-13-9-19(39)25-29(43)23-21(47-33(25,11-35)31(13)45-15(3)37)7-5-17(27(23)41)18-6-8-22-24(28(18)42)30(44)26-20(40)10-14(2)32(46-16(4)38)34(26,12-36)48-22/h5-8,13-14,31-32,35-36,41-44H,9-12H2,1-4H3/t13-,14-,31-,32-,33+,34+/m1/s1
	InChIKey	KMPJMYCHERZRLM-FNCICBJWSA-N
	Synonyms	Dicerandrol A; CHEBI:65764; (5R,5'R,6R,6'R,10aR,10a'R)-1,1',8,8'-tetrahydroxy-10a,10a'-bis(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene-5,5'-diyldiacetate; CHEMBL460126; Q27134250; [(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
	CAS	NA
	PubChem CID	10258888
	ChEMBL ID	CHEMBL460126

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: Xanthenes	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:	666.6	ALogp:	1.6
HBD:	6	HBA:	14
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	227.0	Aromatic Rings:	6
Heavy Atoms:	48	QED Weighted:	0.252

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.935	MDCK Permeability:	0.00000997
Pgp-inhibitor:	0.39	Pgp-substrate:	0.985
Human Intestinal Absorption (HIA):	0.872	20% Bioavailability (F20%):	0.787
30% Bioavailability (F30%):	0.856

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	85.86%
Volume Distribution (VD):	0.605	Fu:	9.42%

ADMET: Metabolism

CYP1A2-inhibitor:	0.034	CYP1A2-substrate:	0.052
CYP2C19-inhibitor:	0.019	CYP2C19-substrate:	0.064
CYP2C9-inhibitor:	0.14	CYP2C9-substrate:	0.205
CYP2D6-inhibitor:	0.104	CYP2D6-substrate:	0.114
CYP3A4-inhibitor:	0.67	CYP3A4-substrate:	0.3

ADMET: Excretion

Clearance (CL):

2.192

Half-life (T1/2):

0.172

ADMET: Toxicity

hERG Blockers:	0.045	Human Hepatotoxicity (H-HT):	0.994
Drug-inuced Liver Injury (DILI):	0.979	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.971	Maximum Recommended Daily Dose:	0.041
Skin Sensitization:	0.045	Carcinogencity:	0.017
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.04

*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
ENC001973		0.874			D0T5XN		0.279
ENC002870		0.775			D07VLY		0.269
ENC002105		0.769			D0C9XJ		0.269
ENC002978		0.686			D01XDL		0.267
ENC001969		0.683			D01XWG		0.266
ENC005070		0.680			D0FX2Q		0.258
ENC003646		0.631			D0Q0PR		0.251
ENC000983		0.628			D07IPB		0.247
ENC000710		0.628			D0G3DL		0.246
ENC000954		0.628			D0T8EH		0.244

*Note: the compound similarity was calculated by RDKIT.