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 A1
	Molecular Formula	C31H24O11
	IUPAC Name*	methyl (1R,7R,8S,17S)-8,13,15,20,22-pentahydroxy-24-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3,5(14),12,15,19,21(26),22,24,28-nonaene-7-carboxylate
	SMILES	CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@H]4C=C[C@]3(C2=O)CC5=CC6=C(C(=C45)O)C(=C7C(=O)CC[C@@H]([C@@]7(O6)C(=O)OC)O)O)O
	InChI	InChI=1S/C31H24O11/c1-11-7-14-20(16(33)8-11)26(37)23-24(35)13-5-6-30(23,28(14)39)10-12-9-17-21(25(36)19(12)13)27(38)22-15(32)3-4-18(34)31(22,42-17)29(40)41-2/h5-9,13,18,33-34,36-38H,3-4,10H2,1-2H3/t13-,18-,30-,31-/m0/s1
	InChIKey	XCWGCTNGDUDAMO-SLAVHBLRSA-N
	Synonyms	Xanthoquinodin A1; 151063-27-3; Methyl (1R,7R,8S,17S)-8,13,15,20,22-pentahydroxy-24-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3,5(14),12,15,19,21(26),22,24,28-nonaene-7-carboxylate; (4R,4aS,7aS,15R)-rel-2,3,4,7,8,13,15,17-octahydro-1,4,12,14,16-pentahydroxy-10-methyl-8,13,17-trioxo-4aH-7a,15-ethenonaphtho[2',3':4,5]cyclohepta[1,2-b]xanthene-4a-carboxylic acid, methyl ester; Xanthoquinodin A1_130144; CHEMBL2333571; HY-N8252; CS-0141881; 2,3,4,7,8,14,15,17-Octahydro-1,4alpha,12,13,16-pentahydroxy-10-methyl-8,14,17-trioxo-4aH-7abeta,15beta-ethenonaphtho[2',3':4,5]cyclohepta[1,2-b]xanthene-4abeta-carboxylic acid methyl ester
	CAS	NA
	PubChem CID	21676964
	ChEMBL ID	CHEMBL2333571

*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:	572.5	ALogp:	3.0
HBD:	5	HBA:	11
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	188.0	Aromatic Rings:	8
Heavy Atoms:	42	QED Weighted:	0.249

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.745	MDCK Permeability:	0.00001270
Pgp-inhibitor:	0.318	Pgp-substrate:	0.946
Human Intestinal Absorption (HIA):	0.794	20% Bioavailability (F20%):	0.982
30% Bioavailability (F30%):	0.964

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.016	Plasma Protein Binding (PPB):	87.15%
Volume Distribution (VD):	0.618	Fu:	5.15%

ADMET: Metabolism

CYP1A2-inhibitor:	0.115	CYP1A2-substrate:	0.873
CYP2C19-inhibitor:	0.029	CYP2C19-substrate:	0.065
CYP2C9-inhibitor:	0.188	CYP2C9-substrate:	0.132
CYP2D6-inhibitor:	0.136	CYP2D6-substrate:	0.151
CYP3A4-inhibitor:	0.756	CYP3A4-substrate:	0.216

ADMET: Excretion

Clearance (CL):

1.174

Half-life (T1/2):

0.019

ADMET: Toxicity

hERG Blockers:	0.055	Human Hepatotoxicity (H-HT):	0.209
Drug-inuced Liver Injury (DILI):	0.872	AMES Toxicity:	0.123
Rat Oral Acute Toxicity:	0.909	Maximum Recommended Daily Dose:	0.956
Skin Sensitization:	0.205	Carcinogencity:	0.141
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.668

*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
ENC006102		0.870			D07VLY		0.270
ENC002945		0.711			D0C9XJ		0.270
ENC002486		0.420			D01XDL		0.268
ENC006116		0.411			D01XWG		0.267
ENC003816		0.406			D0H1AR		0.259
ENC000983		0.398			D0R9WP		0.252
ENC000710		0.398			D07JHH		0.248
ENC000954		0.398			D07MGA		0.248
ENC006117		0.381			D0T5XN		0.247
ENC004265		0.380			D0FX2Q		0.246

*Note: the compound similarity was calculated by RDKIT.