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	Chartarlactam D
	Molecular Formula	C29H41NO9
	IUPAC Name*	(3R,4aS,7R,8R,8aS)-3-hydroxy-4,4,7,8a-tetramethyl-4'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
	SMILES	C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CNC5=O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(CC[C@H](C2(C)C)O)C
	InChI	InChI=1S/C29H41NO9/c1-13-5-6-19-27(2,3)20(32)7-8-28(19,4)29(13)10-15-17(9-14-16(24(15)39-29)11-30-25(14)36)37-26-23(35)22(34)21(33)18(12-31)38-26/h9,13,18-23,26,31-35H,5-8,10-12H2,1-4H3,(H,30,36)/t13-,18-,19+,20-,21-,22+,23-,26+,28+,29-/m1/s1
	InChIKey	MRDTZTOWXPWUHM-ISWHWHLFSA-N
	Synonyms	Chartarlactam D; CHEMBL3104980
	CAS	NA
	PubChem CID	73891066
	ChEMBL ID	CHEMBL3104980

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbohydrates and carbohy Direct Parent: Phenolic glycosides	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:	547.6	ALogp:	1.9
HBD:	6	HBA:	9
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	158.0	Aromatic Rings:	6
Heavy Atoms:	39	QED Weighted:	0.329

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.04	MDCK Permeability:	0.00000675
Pgp-inhibitor:	0.016	Pgp-substrate:	0.914
Human Intestinal Absorption (HIA):	0.493	20% Bioavailability (F20%):	0.044
30% Bioavailability (F30%):	0.741

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.091	Plasma Protein Binding (PPB):	70.44%
Volume Distribution (VD):	0.828	Fu:	19.82%

ADMET: Metabolism

CYP1A2-inhibitor:	0.023	CYP1A2-substrate:	0.103
CYP2C19-inhibitor:	0.012	CYP2C19-substrate:	0.686
CYP2C9-inhibitor:	0.015	CYP2C9-substrate:	0.134
CYP2D6-inhibitor:	0.016	CYP2D6-substrate:	0.19
CYP3A4-inhibitor:	0.063	CYP3A4-substrate:	0.084

ADMET: Excretion

Clearance (CL):

2.957

Half-life (T1/2):

0.446

ADMET: Toxicity

hERG Blockers:	0.171	Human Hepatotoxicity (H-HT):	0.304
Drug-inuced Liver Injury (DILI):	0.038	AMES Toxicity:	0.137
Rat Oral Acute Toxicity:	0.502	Maximum Recommended Daily Dose:	0.945
Skin Sensitization:	0.29	Carcinogencity:	0.029
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.813

*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
ENC002673		0.643			D0S0NK		0.358
ENC003020		0.643			D04RYU		0.339
ENC005396		0.643			D0AR3J		0.311
ENC003014		0.585			D0M2QH		0.303
ENC003017		0.550			D06BQU		0.296
ENC003009		0.550			D0I9HF		0.271
ENC001975		0.550			D0T5BC		0.271
ENC003789		0.546			D04MRG		0.268
ENC002996		0.546			D07TGN		0.266
ENC002995		0.546			D09HTS		0.265

*Note: the compound similarity was calculated by RDKIT.