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	Chrysogenolide D
	Molecular Formula	C24H26O8
	IUPAC Name*	(1R,2R,10S,13R,15R,18R,19R,21S)-19-hydroxy-7,7,13,18,21-pentamethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione
	SMILES	C[C@@H]1C2=C3[C@@]4([C@@H](C[C@@]5([C@]3([C@H](O1)OC5=O)O)C)[C@]6(CO6)C7=CC(=O)OC(C7=C[C@@H]4O2)(C)C)C
	InChI	InChI=1S/C24H26O8/c1-10-16-17-22(5)13(8-21(4)18(26)31-19(29-10)24(17,21)27)23(9-28-23)12-7-15(25)32-20(2,3)11(12)6-14(22)30-16/h6-7,10,13-14,19,27H,8-9H2,1-5H3/t10-,13-,14+,19-,21+,22-,23+,24+/m1/s1
	InChIKey	ZNOSJWPDZUFPQD-WBTZUOPNSA-N
	Synonyms	Chrysogenolide D; CHEMBL4166961
	CAS	NA
	PubChem CID	139589817
	ChEMBL ID	CHEMBL4166961

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Furopyrans Subclass: No Rank at Level Subclass Direct Parent: Furopyrans	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:	442.5	ALogp:	-0.6
HBD:	1	HBA:	8
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	104.0	Aromatic Rings:	7
Heavy Atoms:	32	QED Weighted:	0.45

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.278	MDCK Permeability:	0.00000948
Pgp-inhibitor:	0.998	Pgp-substrate:	0.017
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.982
30% Bioavailability (F30%):	0.113

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.908	Plasma Protein Binding (PPB):	84.02%
Volume Distribution (VD):	2.343	Fu:	16.54%

ADMET: Metabolism

CYP1A2-inhibitor:	0.04	CYP1A2-substrate:	0.862
CYP2C19-inhibitor:	0.524	CYP2C19-substrate:	0.683
CYP2C9-inhibitor:	0.414	CYP2C9-substrate:	0.007
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.057
CYP3A4-inhibitor:	0.62	CYP3A4-substrate:	0.869

ADMET: Excretion

Clearance (CL):

2.065

Half-life (T1/2):

0.695

ADMET: Toxicity

hERG Blockers:	0.099	Human Hepatotoxicity (H-HT):	0.954
Drug-inuced Liver Injury (DILI):	0.306	AMES Toxicity:	0.968
Rat Oral Acute Toxicity:	0.949	Maximum Recommended Daily Dose:	0.824
Skin Sensitization:	0.518	Carcinogencity:	0.645
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.59

*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
ENC005627		0.624			D0KR9U		0.223
ENC003927		0.532			D06IIB		0.221
ENC002931		0.531			D0G6AB		0.221
ENC005628		0.434			D02QJH		0.218
ENC004709		0.352			D02JNM		0.216
ENC003925		0.321			D06AEO		0.215
ENC002987		0.318			D03ZZK		0.215
ENC002851		0.315			D0P0HT		0.214
ENC005189		0.310			D0D2TN		0.212
ENC005317		0.310			D04GJN		0.211

*Note: the compound similarity was calculated by RDKIT.