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	alterporriol G/H
	Molecular Formula	C32H26O13
	IUPAC Name*	1,7-dihydroxy-3-methoxy-6-methyl-2-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione
	SMILES	CC1=CC2=C(C=C1O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C4=C(C=C(C5=C4C(=O)C6=C(C5=O)[C@@H]([C@H]([C@@]([C@@H]6O)(C)O)O)O)O)OC)O
	InChI	InChI=1S/C32H26O13/c1-9-5-10-11(6-13(9)33)25(36)17-12(24(10)35)7-15(44-3)20(26(17)37)19-16(45-4)8-14(34)18-21(19)28(39)23-22(27(18)38)29(40)31(42)32(2,43)30(23)41/h5-8,29-31,33-34,37,40-43H,1-4H3/t29-,30+,31+,32-/m0/s1
	InChIKey	WNKYPOGUIDZODB-BVEPWEIPSA-N
	Synonyms	alterporriol G/H; CHEBI:65389; Alterporriol G; CHEMBL554993; Alterporriol G and H (Atropisomers); BDBM50480482; Q27133834
	CAS	NA
	PubChem CID	42639664
	ChEMBL ID	CHEMBL554993

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Anthracenes Subclass: Anthraquinones Direct Parent: Hydroxyanthraquinones	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:	618.5	ALogp:	1.4
HBD:	7	HBA:	13
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	228.0	Aromatic Rings:	6
Heavy Atoms:	45	QED Weighted:	0.173

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.505	MDCK Permeability:	0.00000623
Pgp-inhibitor:	0.548	Pgp-substrate:	0.012
Human Intestinal Absorption (HIA):	0.996	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	85.05%
Volume Distribution (VD):	0.357	Fu:	28.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0.359	CYP1A2-substrate:	0.791
CYP2C19-inhibitor:	0.012	CYP2C19-substrate:	0.05
CYP2C9-inhibitor:	0.309	CYP2C9-substrate:	0.111
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.144
CYP3A4-inhibitor:	0.03	CYP3A4-substrate:	0.03

ADMET: Excretion

Clearance (CL):

2.993

Half-life (T1/2):

0.179

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.024
Drug-inuced Liver Injury (DILI):	0.986	AMES Toxicity:	0.327
Rat Oral Acute Toxicity:	0.008	Maximum Recommended Daily Dose:	0.917
Skin Sensitization:	0.934	Carcinogencity:	0.011
Eye Corrosion:	0.003	Eye Irritation:	0.895
Respiratory Toxicity:	0.061

*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
ENC005390		1.000			D01XWG		0.274
ENC000947		0.875			D07VLY		0.270
ENC000911		0.875			D0C9XJ		0.270
ENC005223		0.778			D0T5XN		0.260
ENC003729		0.619			D0AZ8C		0.253
ENC003770		0.619			D06GCK		0.252
ENC000995		0.618			D09LBS		0.250
ENC005226		0.563			D0Z2LG		0.250
ENC003207		0.513			D01XDL		0.239
ENC000783		0.441			D01UBX		0.235

*Note: the compound similarity was calculated by RDKIT.