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	Alteichin
	Molecular Formula	C20H14O6
	IUPAC Name*	(1S,12aR,12bS)-1,4,9,12a-tetrahydroxy-2,12b-dihydro-1H-perylene-3,10-dione
	SMILES	C1[C@@H]([C@@H]2C3=C(C=CC(=C3C1=O)O)C4=C5[C@]2(C=CC(=O)C5=C(C=C4)O)O)O
	InChI	InChI=1S/C20H14O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-6,14,19,21-22,25-26H,7H2/t14-,19+,20-/m0/s1
	InChIKey	MTOHOIPTYJIUCH-KPOBHBOGSA-N
	Synonyms	Alteichin; alterperylenol; 88899-62-1; (+)-Alterperylenol; GRK18WHV7F; (1S,12aR,12bS)-1,4,9,12a-tetrahydroxy-2,12b-dihydro-1H-perylene-3,10-dione; C10295; 3,10-Perylenedione, 1,2,12a,12b-tetrahydro-1,4,9,12a-tetrahydroxy-, (1S,12aR,12bS)-; AC1L2PAW; UNII-GRK18WHV7F; Alterperylnol; AmbotzLS-1094; CHEBI:2614; CHEMBL4452280; SCHEMBL22837287; DTXSID10237401; ZINC4098645; MFCD08274557; AKOS030213167; Q27105736; 3,10-Perylenedione, 1,2,12a,12b-tetrahydro-1,4,9,12a-tetrahydroxy-, (1alpha,12abeta,12balpha)-(+)-; 3,10-PERYLENEDIONE, 1,2,12A,12B-TETRAHYDRO-1,4,9,12A-TETRAHYDROXY-, (1S-(1.ALPHA.,12A.BETA.,12B.ALPHA.))-
	CAS	88899-62-1
	PubChem CID	125848
	ChEMBL ID	CHEMBL4452280

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Perylenequinones Subclass: No Rank at Level Subclass Direct Parent: Perylenequinones	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:	350.3	ALogp:	1.6
HBD:	4	HBA:	6
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	115.0	Aromatic Rings:	5
Heavy Atoms:	26	QED Weighted:	0.58

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.413	MDCK Permeability:	0.00000818
Pgp-inhibitor:	0.007	Pgp-substrate:	0.022
Human Intestinal Absorption (HIA):	0.158	20% Bioavailability (F20%):	0.268
30% Bioavailability (F30%):	0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.051	Plasma Protein Binding (PPB):	94.75%
Volume Distribution (VD):	0.734	Fu:	2.87%

ADMET: Metabolism

CYP1A2-inhibitor:	0.676	CYP1A2-substrate:	0.097
CYP2C19-inhibitor:	0.168	CYP2C19-substrate:	0.057
CYP2C9-inhibitor:	0.711	CYP2C9-substrate:	0.804
CYP2D6-inhibitor:	0.668	CYP2D6-substrate:	0.142
CYP3A4-inhibitor:	0.799	CYP3A4-substrate:	0.167

ADMET: Excretion

Clearance (CL):

1.769

Half-life (T1/2):

0.076

ADMET: Toxicity

hERG Blockers:	0.156	Human Hepatotoxicity (H-HT):	0.224
Drug-inuced Liver Injury (DILI):	0.438	AMES Toxicity:	0.914
Rat Oral Acute Toxicity:	0.385	Maximum Recommended Daily Dose:	0.913
Skin Sensitization:	0.897	Carcinogencity:	0.731
Eye Corrosion:	0.003	Eye Irritation:	0.224
Respiratory Toxicity:	0.599

*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
ENC000883		0.726			D07MGA		0.291
ENC005389		0.694			D0R9WP		0.289
ENC000835		0.694			D0R3JB		0.286
ENC003652		0.678			D0H1AR		0.279
ENC003252		0.678			D01XDL		0.278
ENC005311		0.678			D0H6QU		0.277
ENC002281		0.600			D04AIT		0.275
ENC000841		0.543			D0R6RC		0.274
ENC005474		0.485			D07JHH		0.274
ENC000987		0.485			D08LTU		0.272

*Note: the compound similarity was calculated by RDKIT.