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	xanthoquinodin B9
	Molecular Formula	C31H24O11
	IUPAC Name*	methyl5,7,12,20,22-pentahydroxy-24-methyl-9,18,27-trioxo-14-oxaheptacyclo[15.10.2.01,19.03,16.06,15.08,13.021,26]nonacosa-3,5,7,15,19,21(26),22,24,28-nonaene-13-carboxylate
	SMILES	COC(=O)C12Oc3c(c(O)cc4c3C3C=CC5(C4)C(=O)c4cc(C)cc(O)c4C(O)=C5C3=O)C(O)=C1C(=O)CCC2O
	InChI	InChI=1S/C31H24O11/c1-11-7-14-20(16(33)8-11)25(37)23-24(36)13-5-6-30(23,28(14)39)10-12-9-17(34)21-26(38)22-15(32)3-4-18(35)31(22,29(40)41-2)42-27(21)19(12)13/h5-9,13,18,33-35,37-38H,3-4,10H2,1-2H3/t13-,18-,30-,31+/m0/s1
	InChIKey	HVHUQDDJNAABOF-INRCXLCWSA-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: 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:	572.52	ALogp:	2.6
HBD:	5	HBA:	11
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	187.9	Aromatic Rings:	8
Heavy Atoms:	42	QED Weighted:	0.249

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.659	MDCK Permeability:	0.00001450
Pgp-inhibitor:	0.28	Pgp-substrate:	0.603
Human Intestinal Absorption (HIA):	0.835	20% Bioavailability (F20%):	0.977
30% Bioavailability (F30%):	0.916

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.007	Plasma Protein Binding (PPB):	90.95%
Volume Distribution (VD):	0.505	Fu:	3.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.08	CYP1A2-substrate:	0.757
CYP2C19-inhibitor:	0.04	CYP2C19-substrate:	0.065
CYP2C9-inhibitor:	0.198	CYP2C9-substrate:	0.246
CYP2D6-inhibitor:	0.175	CYP2D6-substrate:	0.155
CYP3A4-inhibitor:	0.803	CYP3A4-substrate:	0.226

ADMET: Excretion

Clearance (CL):

0.821

Half-life (T1/2):

0.015

ADMET: Toxicity

hERG Blockers:	0.053	Human Hepatotoxicity (H-HT):	0.207
Drug-inuced Liver Injury (DILI):	0.92	AMES Toxicity:	0.219
Rat Oral Acute Toxicity:	0.916	Maximum Recommended Daily Dose:	0.912
Skin Sensitization:	0.08	Carcinogencity:	0.046
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.153

*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
ENC002421		0.870			D0H1AR		0.259
ENC002945		0.638			D0C9XJ		0.256
ENC002486		0.439			D07VLY		0.256
ENC003816		0.398			D01XDL		0.253
ENC004265		0.396			D01XWG		0.253
ENC006116		0.395			D0R9WP		0.252
ENC006117		0.374			D07JHH		0.248
ENC003348		0.371			D07MGA		0.248
ENC000983		0.366			D0FX2Q		0.246
ENC000710		0.366			D08NQZ		0.244

*Note: the compound similarity was calculated by RDKIT.