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 B
	Molecular Formula	C36H36O15
	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]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl 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)COC(=O)C)O)O[C@@]2([C@@H]1OC(=O)C)CO)O
	InChI	InChI=1S/C36H36O15/c1-14-10-21(41)27-31(45)25-23(50-35(27,12-37)33(14)48-17(4)39)8-6-19(29(25)43)20-7-9-24-26(30(20)44)32(46)28-22(42)11-15(2)34(49-18(5)40)36(28,51-24)13-47-16(3)38/h6-9,14-15,33-34,37,43-46H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m1/s1
	InChIKey	ZPEWXLLVRGMQRM-NKSNWBLISA-N
	Synonyms	Dicerandrol B; CHEBI:65765; (5R,5'R,6R,6'R,10aR,10a'R)-10a-[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-10a'-(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene-5,5'-diyl diacetate; CHEMBL498888; Q27134252; [(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]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
	CAS	NA
	PubChem CID	10055578
	ChEMBL ID	CHEMBL498888

*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:	708.7	ALogp:	2.2
HBD:	5	HBA:	15
Rotatable Bonds:	9	Lipinski's rule of five:	Rejected
Polar Surface Area:	233.0	Aromatic Rings:	6
Heavy Atoms:	51	QED Weighted:	0.211

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.592	MDCK Permeability:	0.00001860
Pgp-inhibitor:	0.828	Pgp-substrate:	0.764
Human Intestinal Absorption (HIA):	0.737	20% Bioavailability (F20%):	0.609
30% Bioavailability (F30%):	0.868

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	82.87%
Volume Distribution (VD):	0.534	Fu:	14.11%

ADMET: Metabolism

CYP1A2-inhibitor:	0.035	CYP1A2-substrate:	0.044
CYP2C19-inhibitor:	0.036	CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.386	CYP2C9-substrate:	0.24
CYP2D6-inhibitor:	0.238	CYP2D6-substrate:	0.098
CYP3A4-inhibitor:	0.665	CYP3A4-substrate:	0.332

ADMET: Excretion

Clearance (CL):

1.849

Half-life (T1/2):

0.15

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.994
Drug-inuced Liver Injury (DILI):	0.977	AMES Toxicity:	0.021
Rat Oral Acute Toxicity:	0.976	Maximum Recommended Daily Dose:	0.07
Skin Sensitization:	0.035	Carcinogencity:	0.017
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.031

*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
ENC002870		0.890			D0T5XN		0.268
ENC002105		0.881			D07IPB		0.266
ENC001991		0.874			D0Q0PR		0.260
ENC002978		0.792			D07VLY		0.258
ENC001969		0.786			D0C9XJ		0.258
ENC004764		0.721			D01XDL		0.255
ENC001968		0.701			D01XWG		0.255
ENC005074		0.663			D0FX2Q		0.255
ENC003646		0.650			D0OL7F		0.253
ENC005070		0.605			D0G3DL		0.243

*Note: the compound similarity was calculated by RDKIT.