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 C
	Molecular Formula	C38H38O16
	IUPAC Name*	[(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-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)COC(=O)C)O
	InChI	InChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,45-48H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1
	InChIKey	KYQPTDIMYDSMHS-ACMZUNAXSA-N
	Synonyms	Dicerandrol C; CHEBI:65766; (5R,5'R,6R,6'R,10aR,10a'R)-10a,10a'-bis[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-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; Dicerandrols C; CHEMBL507894; DTXSID401336290; Q27134253; [(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-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; 361445-55-8
	CAS	361445-55-8
	PubChem CID	11093875
	ChEMBL ID	CHEMBL507894

*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:	750.7	ALogp:	2.7
HBD:	4	HBA:	16
Rotatable Bonds:	11	Lipinski's rule of five:	Rejected
Polar Surface Area:	239.0	Aromatic Rings:	6
Heavy Atoms:	54	QED Weighted:	0.226

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.393	MDCK Permeability:	0.00003580
Pgp-inhibitor:	0.948	Pgp-substrate:	0.342
Human Intestinal Absorption (HIA):	0.714	20% Bioavailability (F20%):	0.423
30% Bioavailability (F30%):	0.874

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	80.46%
Volume Distribution (VD):	0.486	Fu:	17.35%

ADMET: Metabolism

CYP1A2-inhibitor:	0.036	CYP1A2-substrate:	0.036
CYP2C19-inhibitor:	0.136	CYP2C19-substrate:	0.062
CYP2C9-inhibitor:	0.7	CYP2C9-substrate:	0.249
CYP2D6-inhibitor:	0.361	CYP2D6-substrate:	0.084
CYP3A4-inhibitor:	0.657	CYP3A4-substrate:	0.377

ADMET: Excretion

Clearance (CL):

1.855

Half-life (T1/2):

0.133

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.995
Drug-inuced Liver Injury (DILI):	0.974	AMES Toxicity:	0.028
Rat Oral Acute Toxicity:	0.975	Maximum Recommended Daily Dose:	0.113
Skin Sensitization:	0.027	Carcinogencity:	0.017
Eye Corrosion:	0.003	Eye Irritation:	0.013
Respiratory Toxicity:	0.028

*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
ENC001969		0.896			D07IPB		0.257
ENC001973		0.881			D0Q0PR		0.256
ENC004764		0.825			D0T5XN		0.247
ENC001968		0.802			D0FX2Q		0.246
ENC002870		0.786			D01XWG		0.245
ENC001991		0.769			D01XDL		0.245
ENC002978		0.701			D0OL7F		0.241
ENC005075		0.678			D07VLY		0.235
ENC005074		0.587			D0C9XJ		0.235
ENC003646		0.583			D01UBX		0.235

*Note: the compound similarity was calculated by RDKIT.