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 E
	Molecular Formula	C32H30O16
	IUPAC Name*	(1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione
	SMILES	C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=C(C2=O)C(=CC(=C3C4=C(C=C(C5=C4C(=O)C6=C(C5=O)[C@@H]([C@H]([C@@]([C@@H]6O)(C)O)O)O)O)OC)OC)O)O)O)O
	InChI	InChI=1S/C32H30O16/c1-31(45)27(41)19-17(25(39)29(31)43)21(35)11-7(33)5-9(47-3)13(15(11)23(19)37)14-10(48-4)6-8(34)12-16(14)24(38)20-18(22(12)36)26(40)30(44)32(2,46)28(20)42/h5-6,25-30,33-34,39-46H,1-4H3/t25-,26-,27+,28+,29+,30+,31-,32-/m0/s1
	InChIKey	IXBPWSPJMNOFJJ-KNEUHGCLSA-N
	Synonyms	Alterporriol E; Alterporriol D; 119644-07-4; 119718-06-8; (1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione; SCHEMBL23522462; DTXSID40923062; CHEBI:192405; 4,4',5,5',6,6',7,7',8,8'-Decahydroxy-2,2'-dimethoxy-7,7'-dimethyl-5,5',6,6',7,7',8,8'-octahydro[1,1'-bianthracene]-9,9',10,10'-tetrone
	CAS	119644-07-4
	PubChem CID	195315
	ChEMBL ID	CHEMBL3335041

*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:	670.6	ALogp:	-3.0
HBD:	10	HBA:	16
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	289.0	Aromatic Rings:	6
Heavy Atoms:	48	QED Weighted:	0.176

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.642	MDCK Permeability:	0.00000406
Pgp-inhibitor:	0.116	Pgp-substrate:	0.972
Human Intestinal Absorption (HIA):	0.998	20% Bioavailability (F20%):	0.02
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	80.12%
Volume Distribution (VD):	0.838	Fu:	25.96%

ADMET: Metabolism

CYP1A2-inhibitor:	0.059	CYP1A2-substrate:	0.389
CYP2C19-inhibitor:	0.004	CYP2C19-substrate:	0.052
CYP2C9-inhibitor:	0.01	CYP2C9-substrate:	0.135
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.113
CYP3A4-inhibitor:	0.013	CYP3A4-substrate:	0.007

ADMET: Excretion

Clearance (CL):

1.031

Half-life (T1/2):

0.372

ADMET: Toxicity

hERG Blockers:	0.039	Human Hepatotoxicity (H-HT):	0.013
Drug-inuced Liver Injury (DILI):	0.976	AMES Toxicity:	0.203
Rat Oral Acute Toxicity:	0	Maximum Recommended Daily Dose:	0.003
Skin Sensitization:	0.067	Carcinogencity:	0.001
Eye Corrosion:	0.003	Eye Irritation:	0.04
Respiratory Toxicity:	0.006

*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
ENC000947		0.685			D0Z2LG		0.276
ENC000911		0.685			D09LBS		0.276
ENC005390		0.618			D01XWG		0.251
ENC002596		0.618			D0C9XJ		0.247
ENC003207		0.590			D07VLY		0.247
ENC005223		0.528			D0I9HF		0.245
ENC003770		0.435			D0T5XN		0.240
ENC003729		0.435			D0J2NK		0.233
ENC000783		0.400			D0TC7C		0.222
ENC005226		0.391			D0T8EH		0.218

*Note: the compound similarity was calculated by RDKIT.