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	Altersolanol A
	Molecular Formula	C16H16O8
	IUPAC Name*	(1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-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(=C3)OC)O)O)O)O
	InChI	InChI=1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m0/s1
	InChIKey	VSMBLBOUQJNJIL-JJXSEGSLSA-N
	Synonyms	Altersolanol A; 22268-16-2; As-A 2; CHEBI:2615; (1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione; ZS3LU23BE3; AC1L3IB0; AC1Q6I5J; NSC-173943; NSC 173943; UNII-ZS3LU23BE3; CHEMBL512054; SCHEMBL2793105; DTXSID10891800; DTXSID701043575; BDBM50480485; HB3756; A831436; J-014615; Q27105737; (1R,2S,3R,4S)-1,2,3,4-Tetrahydro-1,2,3,4,5-pentahydroxy-7-methoxy-2-methyl-9,10-anthracenedione; (1R-(1alpha,2beta,3beta,4alpha))-1,2,3,4-Tetrahydro-1,2,3,4,5-pentahydroxy-7-methoxy-2-methyl-9,10-anthracenedione; (1S,2R,3S,4R)-6-methoxy-3-methyl-1,2,3,4,8-pentakis(oxidanyl)-2,4-dihydro-1H-anthracene-9,10-dione; 116948-40-4; 9,10-Anthracenedione, 1,2,3,4-tetrahydro-1,2,3,4,5-pentahydroxy-7-methoxy-2-methyl-, (1R,2S,3R,4S)-; 9,10-Anthracenedione, 1,2,3,4-tetrahydro-1,2,3,4,5-pentahydroxy-7-methoxy-2-methyl-, (1R-(1alpha,2beta,3beta,4alpha))-; rel-(1R,2S,3R,4S)-1,2,3,4-Tetrahydro-1,2,3,4,5- pentahydroxy-7-methoxy-2-methyl-9,10-anthracenedione
	CAS	22268-16-2
	PubChem CID	89644
	ChEMBL ID	CHEMBL512054

*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:	336.29	ALogp:	-1.3
HBD:	5	HBA:	8
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	145.0	Aromatic Rings:	3
Heavy Atoms:	24	QED Weighted:	0.458

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.004	MDCK Permeability:	0.00000415
Pgp-inhibitor:	0.003	Pgp-substrate:	0.235
Human Intestinal Absorption (HIA):	0.91	20% Bioavailability (F20%):	0.102
30% Bioavailability (F30%):	0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.018	Plasma Protein Binding (PPB):	92.92%
Volume Distribution (VD):	1.105	Fu:	9.07%

ADMET: Metabolism

CYP1A2-inhibitor:	0.165	CYP1A2-substrate:	0.32
CYP2C19-inhibitor:	0.015	CYP2C19-substrate:	0.106
CYP2C9-inhibitor:	0.017	CYP2C9-substrate:	0.436
CYP2D6-inhibitor:	0.02	CYP2D6-substrate:	0.18
CYP3A4-inhibitor:	0.038	CYP3A4-substrate:	0.043

ADMET: Excretion

Clearance (CL):

2.27

Half-life (T1/2):

0.701

ADMET: Toxicity

hERG Blockers:	0.049	Human Hepatotoxicity (H-HT):	0.038
Drug-inuced Liver Injury (DILI):	0.906	AMES Toxicity:	0.603
Rat Oral Acute Toxicity:	0.01	Maximum Recommended Daily Dose:	0.024
Skin Sensitization:	0.43	Carcinogencity:	0.011
Eye Corrosion:	0.003	Eye Irritation:	0.066
Respiratory Toxicity:	0.073

*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
ENC004679		0.722			D0R9WP		0.278
ENC000958		0.699			D0H1AR		0.278
ENC003587		0.699			D0J2NK		0.274
ENC005363		0.551			D0S0LZ		0.267
ENC000941		0.544			D08NQZ		0.267
ENC005223		0.525			D07MGA		0.265
ENC000880		0.500			D07JHH		0.263
ENC002598		0.494			D0R6RC		0.263
ENC002597		0.494			D0C9XJ		0.261
ENC002510		0.482			D07VLY		0.261

*Note: the compound similarity was calculated by RDKIT.