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 A
	Molecular Formula	C32H26O13
	IUPAC Name*	4,6-dihydroxy-2-methoxy-7-methyl-1-[(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(C2=O)C(=C(C=C3O)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
	InChI	InChI=1S/C32H26O13/c1-9-5-10-11(6-12(9)33)25(36)17-13(34)7-15(44-3)19(21(17)26(10)37)20-16(45-4)8-14(35)18-22(20)28(39)24-23(27(18)38)29(40)31(42)32(2,43)30(24)41/h5-8,29-31,33-35,40-43H,1-4H3/t29-,30+,31+,32-/m0/s1
	InChIKey	YHXUFRJJYFYRSH-BVEPWEIPSA-N
	Synonyms	Alterporriol A; 113531-87-6; alterporriol A/B; 4,6-dihydroxy-2-methoxy-7-methyl-1-[(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; CHEMBL552546; DTXSID70921096; (1,1'-Bianthracene)-9,9',10,10'-tetrone, 5,6,7,8-tetrahydro-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-, stereoisomer; 4,4',5,6,6',7,8-Heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-5,6,7,8-tetrahydro[1,1'-bianthracene]-9,9',10,10'-tetrone
	CAS	113531-87-6
	PubChem CID	163910
	ChEMBL ID	CHEMBL552546

*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:	-6.432	MDCK Permeability:	0.00000487
Pgp-inhibitor:	0.62	Pgp-substrate:	0.408
Human Intestinal Absorption (HIA):	0.976	20% Bioavailability (F20%):	0.041
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	90.22%
Volume Distribution (VD):	0.422	Fu:	5.62%

ADMET: Metabolism

CYP1A2-inhibitor:	0.127	CYP1A2-substrate:	0.773
CYP2C19-inhibitor:	0.016	CYP2C19-substrate:	0.052
CYP2C9-inhibitor:	0.357	CYP2C9-substrate:	0.168
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.143
CYP3A4-inhibitor:	0.057	CYP3A4-substrate:	0.076

ADMET: Excretion

Clearance (CL):

2.313

Half-life (T1/2):

0.209

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.033
Drug-inuced Liver Injury (DILI):	0.98	AMES Toxicity:	0.454
Rat Oral Acute Toxicity:	0.011	Maximum Recommended Daily Dose:	0.102
Skin Sensitization:	0.04	Carcinogencity:	0.009
Eye Corrosion:	0.003	Eye Irritation:	0.478
Respiratory Toxicity:	0.008

*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
ENC000911		1.000			D01XWG		0.267
ENC005390		0.875			D07VLY		0.263
ENC002596		0.875			D0C9XJ		0.263
ENC000995		0.685			D0Z2LG		0.255
ENC005223		0.678			D09LBS		0.255
ENC003770		0.653			D0T5XN		0.254
ENC003729		0.653			D0AZ8C		0.253
ENC005226		0.595			D06GCK		0.243
ENC003207		0.513			D01XDL		0.239
ENC006027		0.443			D0J2NK		0.234

*Note: the compound similarity was calculated by RDKIT.