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	Aspergillussanone C
	Molecular Formula	C35H44O10
	IUPAC Name*	2,4,6,9-tetrahydroxy-2-[9-[2-hydroxy-6-(2-hydroxypropan-2-yl)-1,7-dioxaspiro[2.5]octan-8-yl]-3,7-dimethylnona-2,6-dienyl]-5,7-dimethylphenalene-1,3-dione
	SMILES	CC(=CCC1(O)C(=O)c2c(O)cc(C)c3c(O)c(C)c(O)c(c23)C1=O)CCC=C(C)CCC1OC(C(C)(C)O)CCC12OC2O
	InChI	InChI=1S/C35H44O10/c1-17(10-11-23-35(32(41)45-35)15-13-22(44-23)33(5,6)42)8-7-9-18(2)12-14-34(43)30(39)25-21(36)16-19(3)24-26(25)27(31(34)40)29(38)20(4)28(24)37/h8,12,16,22-23,32,36-38,41-43H,7,9-11,13-15H2,1-6H3/b17-8+,18-12+/t22-,23-,32+,34-,35+/m0/s1
	InChIKey	SAOZIHRXOILDER-XZESFQPPSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Diterpenoids Direct Parent: Diterpenoids	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:	624.73	ALogp:	4.9
HBD:	6	HBA:	10
Rotatable Bonds:	9	Lipinski's rule of five:	Rejected
Polar Surface Area:	177.3	Aromatic Rings:	5
Heavy Atoms:	45	QED Weighted:	0.122

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.03	MDCK Permeability:	0.00000849
Pgp-inhibitor:	0.443	Pgp-substrate:	0.922
Human Intestinal Absorption (HIA):	0.948	20% Bioavailability (F20%):	0.935
30% Bioavailability (F30%):	0.187

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.033	Plasma Protein Binding (PPB):	96.51%
Volume Distribution (VD):	1.352	Fu:	3.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.038	CYP1A2-substrate:	0.259
CYP2C19-inhibitor:	0.026	CYP2C19-substrate:	0.326
CYP2C9-inhibitor:	0.175	CYP2C9-substrate:	0.157
CYP2D6-inhibitor:	0.12	CYP2D6-substrate:	0.125
CYP3A4-inhibitor:	0.25	CYP3A4-substrate:	0.272

ADMET: Excretion

Clearance (CL):

4.005

Half-life (T1/2):

0.034

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.345
Drug-inuced Liver Injury (DILI):	0.481	AMES Toxicity:	0.791
Rat Oral Acute Toxicity:	0.095	Maximum Recommended Daily Dose:	0.793
Skin Sensitization:	0.445	Carcinogencity:	0.96
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.493

*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
ENC005339		0.769			D03VFL		0.253
ENC005338		0.767			D0FX2Q		0.252
ENC003495		0.732			D0G4OD		0.250
ENC005340		0.700			D0WY9N		0.246
ENC005341		0.631			D0Q0PR		0.232
ENC003114		0.623			D0G3DL		0.229
ENC003842		0.615			D02GAC		0.225
ENC003496		0.615			D01XWG		0.225
ENC003494		0.585			D04VEJ		0.224
ENC002960		0.331			D05CHI		0.223

*Note: the compound similarity was calculated by RDKIT.