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	Shamixanthone
	Molecular Formula	C25H26O5
	IUPAC Name*	(1R,2S)-1,11-dihydroxy-5-methyl-8-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
	SMILES	CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)CC=C(C)C)O
	InChI	InChI=1S/C25H26O5/c1-12(2)6-7-15-8-9-17(26)19-23(28)20-18(30-25(15)19)10-14(5)24-21(20)22(27)16(11-29-24)13(3)4/h6,8-10,16,22,26-27H,3,7,11H2,1-2,4-5H3/t16-,22-/m1/s1
	InChIKey	MXGMZMKTWCNKRS-OPAMFIHVSA-N
	Synonyms	SHAMIXANTHONE; CHEMBL469860; Z41V59XW4A; 35660-46-9; CHEBI:64499; (1R,2S)-1,11-dihydroxy-5-methyl-8-(3-methylbut-2-en-1-yl)-2-(prop-1-en-2-yl)-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one; (1R,2S)-1,11-dihydroxy-5-methyl-8-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one; Pyrano(3,2-a)xanthen-12(1H)-one, 2,3-dihydro-1,11-dihydroxy-5-methyl-8-(3-methyl-2-buten-1-yl)-2-(1-methylethenyl)-, (1R,2S)-; Pyrano(3,2-a)xanthen-12(1H)-one, 2,3-dihydro-1,11-dihydroxy-5-methyl-8-(3-methyl-2-butenyl)-2-(1-methylethenyl)-, (1R-trans)-; UNII-Z41V59XW4A; SCHEMBL3133103; DTXSID201045540; BDBM50242273; Q15427832; 11076-08-7
	CAS	35660-46-9
	PubChem CID	15596091
	ChEMBL ID	CHEMBL469860

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: 4-prenylated xanthones	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:	406.5	ALogp:	5.9
HBD:	2	HBA:	5
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	76.0	Aromatic Rings:	4
Heavy Atoms:	30	QED Weighted:	0.449

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.837	MDCK Permeability:	0.00001110
Pgp-inhibitor:	0.786	Pgp-substrate:	0.5
Human Intestinal Absorption (HIA):	0.065	20% Bioavailability (F20%):	0.39
30% Bioavailability (F30%):	0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.009	Plasma Protein Binding (PPB):	86.64%
Volume Distribution (VD):	0.932	Fu:	9.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.702	CYP1A2-substrate:	0.67
CYP2C19-inhibitor:	0.82	CYP2C19-substrate:	0.134
CYP2C9-inhibitor:	0.863	CYP2C9-substrate:	0.893
CYP2D6-inhibitor:	0.632	CYP2D6-substrate:	0.32
CYP3A4-inhibitor:	0.299	CYP3A4-substrate:	0.142

ADMET: Excretion

Clearance (CL):

2.004

Half-life (T1/2):

0.067

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.934
Drug-inuced Liver Injury (DILI):	0.934	AMES Toxicity:	0.531
Rat Oral Acute Toxicity:	0.403	Maximum Recommended Daily Dose:	0.812
Skin Sensitization:	0.504	Carcinogencity:	0.841
Eye Corrosion:	0.003	Eye Irritation:	0.214
Respiratory Toxicity:	0.197

*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
ENC006093		0.822			D0Q0PR		0.314
ENC002916		0.822			D0K8KX		0.257
ENC002623		0.766			D0F7CS		0.252
ENC002651		0.724			D0O1UZ		0.250
ENC002697		0.710			D06GCK		0.248
ENC004145		0.657			D04AIT		0.239
ENC002544		0.644			D0O6KE		0.234
ENC004314		0.561			D0W6DG		0.228
ENC002507		0.558			D0R9WP		0.221
ENC004537		0.490			D04TDQ		0.219

*Note: the compound similarity was calculated by RDKIT.