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	Chartreusin
	Molecular Formula	C32H32O14
	IUPAC Name*	3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
	SMILES	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)O
	InChI	InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1
	InChIKey	PONPPNYZKHNPKZ-RYBWXQSLSA-N
	Synonyms	Chartreusin; 6377-18-0; Lambdamycin; Antibiotic X-465A; Chartreusin, dihydrate; CHEBI:3580; HS0H395E3O; NSC 5159; X 465A; U-7257; Benzo(h)(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,12-dione, 10-((6-deoxy-2-O-(6-deoxy-3-O-methyl-alpha-D-galactopyranosyl)-beta-D-galactopyranosyl)oxy)-6-hydroxy-1-methyl- (9CI); BRN 0075649; UNII-HS0H395E3O; NSC-5159; CHARTREUSIN [MI]; CHARTREUSIN, (-)-; 4-19-00-03078 (Beilstein Handbook Reference); SCHEMBL973723; CHEMBL1554674; DTXSID20930431; Benzo(h)(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,12-dione, 10-((6-deoxy-2-O-(6-deoxy-3-O-methyl-.alpha.-D-galactopyranosyl)-.beta.-D-galactopyranosyl)oxy)-6-hydroxy-1-methyl-; ZINC4097946; CCG-208644; NCGC00163668-01; Benzo(h)(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,12-dione, 10-((6-deoxy-2-O-(6-deoxy-3-O-methyl-alpha-D-galactopyranosyl)-beta-D-galactopyranosyl)oxy)-6-hydroxy-1-methyl-; C09181; M01618; Q15410881; [(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-hydroxy-methyl-[?]dione; 10-{3-[2-(3,5-Dihydroxy-4-methoxy-6-methyl-tetrahydro-pyran-2-yl)-ethoxy]-4,5-dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy}-6-hydroxy-1-methyl-benzo[h!chromeno[5,4,3-cde!chromene-5,12-dione; 3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
	CAS	6377-18-0
	PubChem CID	5281394
	ChEMBL ID	CHEMBL1554674

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: Naphthopyranones Direct Parent: Naphthopyranone glycoside	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:	640.6	ALogp:	2.1
HBD:	5	HBA:	14
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	200.0	Aromatic Rings:	7
Heavy Atoms:	46	QED Weighted:	0.106

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.143	MDCK Permeability:	0.00002950
Pgp-inhibitor:	0.003	Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.576	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.975

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.042	Plasma Protein Binding (PPB):	71.49%
Volume Distribution (VD):	0.667	Fu:	17.17%

ADMET: Metabolism

CYP1A2-inhibitor:	0.082	CYP1A2-substrate:	0.856
CYP2C19-inhibitor:	0.033	CYP2C19-substrate:	0.18
CYP2C9-inhibitor:	0.08	CYP2C9-substrate:	0.131
CYP2D6-inhibitor:	0.059	CYP2D6-substrate:	0.148
CYP3A4-inhibitor:	0.061	CYP3A4-substrate:	0.022

ADMET: Excretion

Clearance (CL):

0.79

Half-life (T1/2):

0.436

ADMET: Toxicity

hERG Blockers:	0.055	Human Hepatotoxicity (H-HT):	0.947
Drug-inuced Liver Injury (DILI):	0.993	AMES Toxicity:	0.578
Rat Oral Acute Toxicity:	0.013	Maximum Recommended Daily Dose:	0.006
Skin Sensitization:	0.795	Carcinogencity:	0.438
Eye Corrosion:	0.003	Eye Irritation:	0.042
Respiratory Toxicity:	0.027

*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
ENC002269		0.344			D0TC7C		0.344
ENC001546		0.341			D0I9HF		0.332
ENC002201		0.335			D0H0SJ		0.303
ENC004532		0.311			D0Q0PR		0.295
ENC003752		0.286			D0Z4PE		0.284
ENC004734		0.284			D0Z2LG		0.275
ENC001932		0.283			D09LBS		0.275
ENC005541		0.280			D0FX2Q		0.275
ENC004390		0.279			D01XWG		0.271
ENC001572		0.266			D09NIB		0.268

*Note: the compound similarity was calculated by RDKIT.